Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_dmso.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-33916.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= 33918. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 7-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, s olvent=dmso) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=21,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=21,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.95999 7.96401 6.67286 F -2.0438 10.78859 2.79984 F 2.34695 9.43672 -0.07311 O 1.08435 8.43728 4.42922 N 1.1189 11.17321 5.1098 N 2.07255 10.89217 6.01998 N 2.77195 12.52121 4.61311 N -0.47912 7.38283 6.48613 N 3.75476 4.23088 11.99684 C 3.0382 11.72576 5.67968 C 1.55596 12.1405 4.27915 C -0.1159 10.43141 5.09691 C -0.06005 9.19426 4.15996 C -1.34597 8.32609 4.36262 C -1.33845 7.09845 3.44496 C -1.46252 7.88322 5.79393 C -2.18056 7.27852 8.03757 C -0.85845 7.03991 7.76468 C 2.9768 4.71272 11.28112 C 0.12801 6.45434 8.68219 C -0.1061 6.39607 10.06246 C 0.82191 5.82493 10.91655 C 2.01611 5.30323 10.40197 C 2.26484 5.36651 9.02559 C 1.32819 5.93698 8.17875 C 0.04285 9.65675 2.71211 C 1.16208 9.32699 1.94814 C 1.26286 9.76892 0.63783 C 0.27978 10.5424 0.0403 C -0.84115 10.87992 0.79088 C -0.93916 10.4361 2.09882 H 3.96924 11.76517 6.22823 H 0.96047 12.52973 3.46467 H 0.96818 8.05417 5.31663 H -2.21457 8.94761 4.12434 H -2.73076 7.06782 8.94311 H -1.01459 6.82002 10.4787 H 0.63602 5.78649 11.98461 H 3.19137 4.96542 8.6287 H 1.5157 5.98186 7.11174 H 1.95058 8.73105 2.39058 H 0.39586 10.8702 -0.98654 H -1.64234 11.48209 0.37655 H -0.93282 11.09341 4.80153 H -0.28336 10.10524 6.12546 H -0.44144 6.50274 3.62724 H -2.21813 6.47557 3.62796 H -1.34462 7.40353 2.39561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7382 estimate D2E/DX2 ! ! R2 R(1,17) 1.7146 estimate D2E/DX2 ! ! R3 R(2,31) 1.355 estimate D2E/DX2 ! ! R4 R(3,28) 1.3383 estimate D2E/DX2 ! ! R5 R(4,13) 1.3983 estimate D2E/DX2 ! ! R6 R(4,34) 0.9735 estimate D2E/DX2 ! ! R7 R(5,6) 1.3479 estimate D2E/DX2 ! ! R8 R(5,11) 1.3478 estimate D2E/DX2 ! ! R9 R(5,12) 1.4405 estimate D2E/DX2 ! ! R10 R(6,10) 1.3203 estimate D2E/DX2 ! ! R11 R(7,10) 1.3569 estimate D2E/DX2 ! ! R12 R(7,11) 1.3172 estimate D2E/DX2 ! ! R13 R(8,16) 1.3025 estimate D2E/DX2 ! ! R14 R(8,18) 1.377 estimate D2E/DX2 ! ! R15 R(9,19) 1.1617 estimate D2E/DX2 ! ! R16 R(10,32) 1.0813 estimate D2E/DX2 ! ! R17 R(11,33) 1.0814 estimate D2E/DX2 ! ! R18 R(12,13) 1.5529 estimate D2E/DX2 ! ! R19 R(12,44) 1.0922 estimate D2E/DX2 ! ! R20 R(12,45) 1.092 estimate D2E/DX2 ! ! R21 R(13,14) 1.5647 estimate D2E/DX2 ! ! R22 R(13,26) 1.5234 estimate D2E/DX2 ! ! R23 R(14,15) 1.5327 estimate D2E/DX2 ! ! R24 R(14,16) 1.5028 estimate D2E/DX2 ! ! R25 R(14,35) 1.0943 estimate D2E/DX2 ! ! R26 R(15,46) 1.0921 estimate D2E/DX2 ! ! R27 R(15,47) 1.0933 estimate D2E/DX2 ! ! R28 R(15,48) 1.0928 estimate D2E/DX2 ! ! R29 R(17,18) 1.3709 estimate D2E/DX2 ! ! R30 R(17,36) 1.0803 estimate D2E/DX2 ! ! R31 R(18,20) 1.4689 estimate D2E/DX2 ! ! R32 R(19,23) 1.4299 estimate D2E/DX2 ! ! R33 R(20,21) 1.4012 estimate D2E/DX2 ! ! R34 R(20,25) 1.4006 estimate D2E/DX2 ! ! R35 R(21,22) 1.3845 estimate D2E/DX2 ! ! R36 R(21,37) 1.0855 estimate D2E/DX2 ! ! R37 R(22,23) 1.4011 estimate D2E/DX2 ! ! R38 R(22,38) 1.0848 estimate D2E/DX2 ! ! R39 R(23,24) 1.4001 estimate D2E/DX2 ! ! R40 R(24,25) 1.3856 estimate D2E/DX2 ! ! R41 R(24,39) 1.0848 estimate D2E/DX2 ! ! R42 R(25,40) 1.0843 estimate D2E/DX2 ! ! R43 R(26,27) 1.3947 estimate D2E/DX2 ! ! R44 R(26,31) 1.3957 estimate D2E/DX2 ! ! R45 R(27,28) 1.3865 estimate D2E/DX2 ! ! R46 R(27,41) 1.0829 estimate D2E/DX2 ! ! R47 R(28,29) 1.3863 estimate D2E/DX2 ! ! R48 R(29,30) 1.3906 estimate D2E/DX2 ! ! R49 R(29,42) 1.0841 estimate D2E/DX2 ! ! R50 R(30,31) 1.3847 estimate D2E/DX2 ! ! R51 R(30,43) 1.0845 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.5566 estimate D2E/DX2 ! ! A2 A(13,4,34) 106.9127 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.6557 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.34 estimate D2E/DX2 ! ! A5 A(11,5,12) 129.9406 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.2259 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.1804 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.403 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.4178 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.4653 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.1153 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.5188 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.9497 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.5307 estimate D2E/DX2 ! ! A15 A(5,12,13) 112.6322 estimate D2E/DX2 ! ! A16 A(5,12,44) 109.3569 estimate D2E/DX2 ! ! A17 A(5,12,45) 106.0719 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.2795 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.6252 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.729 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.1536 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.3216 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.9834 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.531 estimate D2E/DX2 ! ! A25 A(12,13,26) 109.5117 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.3066 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.2734 estimate D2E/DX2 ! ! A28 A(13,14,16) 110.5244 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.9982 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.5465 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.1735 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.2524 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.9374 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.6196 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.5651 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.7938 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.4924 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.3744 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.5503 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.3243 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.1119 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.4598 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.9051 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.6139 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.0257 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.6185 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.3479 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.309 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.8809 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.8097 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.8535 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.087 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.0473 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.89 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.4726 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.6348 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.0406 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.2476 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.7115 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.9562 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6477 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.396 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.7752 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.1195 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.1041 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.2012 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.6594 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.128 estimate D2E/DX2 ! ! A69 A(26,27,28) 120.0429 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.3841 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.5715 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.8026 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.945 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.2523 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.3204 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.0687 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.6109 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.2818 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.604 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.1141 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.4423 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.5827 estimate D2E/DX2 ! ! A83 A(26,31,30) 122.9745 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8894 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1717 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0401 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 178.6739 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.4242 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.0381 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 67.6878 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -53.3549 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -173.3589 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.2984 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 177.6755 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.4188 estimate D2E/DX2 ! ! D11 D(6,5,11,33) 179.8914 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -177.4662 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 2.844 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -91.5451 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 145.4656 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 28.3759 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 85.2328 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -37.7565 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -154.8463 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.0943 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.4633 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1455 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.695 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.3307 estimate D2E/DX2 ! ! D25 D(10,7,11,33) -179.9932 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.3591 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.0467 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.705 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.743 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 49.9905 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 171.5049 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -67.4064 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 172.4625 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -66.023 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 55.0656 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -67.8559 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 53.6585 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 174.7472 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -59.1325 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 62.8144 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -178.939 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 179.4543 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -58.5988 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 59.6478 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 58.8476 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -179.2055 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -60.9589 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -1.5855 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.6784 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 117.7827 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -60.9534 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -121.5991 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.6648 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.2068 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.3819 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.559 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.3058 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 54.8693 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 174.9284 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.3135 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.5114 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 56.5478 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 135.0629 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -46.3609 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -101.9796 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 76.5966 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 16.9718 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -164.452 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.7206 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.6823 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.5908 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.3709 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 164.061 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -16.1445 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -17.0299 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 162.7646 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.0762 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.2062 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.7205 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 177.9971 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.2504 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.3625 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.5493 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.8379 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.3621 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.7663 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.3687 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 1.0355 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9972 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1761 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.5879 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.2331 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8346 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0365 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.3447 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.7842 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.0227 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6317 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8474 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.2384 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -178.8975 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 0.6545 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.093 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.4589 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -0.9535 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 178.8173 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.7262 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 0.0447 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.9283 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.0791 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.5252 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.4675 estimate D2E/DX2 ! ! D113 D(3,28,29,30) 179.9966 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.0991 estimate D2E/DX2 ! ! D115 D(27,28,29,30) -0.0107 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.8936 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.0389 estimate D2E/DX2 ! ! D118 D(28,29,30,43) -179.9706 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.9417 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.1266 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.7966 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0217 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.27 estimate D2E/DX2 ! ! D124 D(43,30,31,26) 179.9551 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 -2.959989 7.964006 6.672865 2 9 0 -2.043801 10.788585 2.799835 3 9 0 2.346949 9.436719 -0.073112 4 8 0 1.084350 8.437279 4.429220 5 7 0 1.118902 11.173214 5.109804 6 7 0 2.072552 10.892166 6.019984 7 7 0 2.771951 12.521210 4.613112 8 7 0 -0.479121 7.382832 6.486135 9 7 0 3.754760 4.230881 11.996836 10 6 0 3.038199 11.725763 5.679675 11 6 0 1.555961 12.140501 4.279149 12 6 0 -0.115895 10.431415 5.096906 13 6 0 -0.060046 9.194263 4.159955 14 6 0 -1.345968 8.326092 4.362618 15 6 0 -1.338446 7.098454 3.444960 16 6 0 -1.462517 7.883216 5.793934 17 6 0 -2.180564 7.278515 8.037574 18 6 0 -0.858446 7.039914 7.764684 19 6 0 2.976803 4.712717 11.281124 20 6 0 0.128009 6.454345 8.682191 21 6 0 -0.106099 6.396070 10.062457 22 6 0 0.821913 5.824933 10.916550 23 6 0 2.016112 5.303235 10.401968 24 6 0 2.264837 5.366514 9.025587 25 6 0 1.328188 5.936975 8.178748 26 6 0 0.042846 9.656746 2.712113 27 6 0 1.162081 9.326991 1.948143 28 6 0 1.262855 9.768921 0.637831 29 6 0 0.279781 10.542398 0.040302 30 6 0 -0.841150 10.879916 0.790883 31 6 0 -0.939158 10.436100 2.098817 32 1 0 3.969243 11.765172 6.228234 33 1 0 0.960468 12.529732 3.464669 34 1 0 0.968181 8.054173 5.316628 35 1 0 -2.214570 8.947607 4.124338 36 1 0 -2.730761 7.067815 8.943106 37 1 0 -1.014591 6.820020 10.478703 38 1 0 0.636016 5.786493 11.984613 39 1 0 3.191374 4.965419 8.628700 40 1 0 1.515700 5.981861 7.111745 41 1 0 1.950576 8.731048 2.390579 42 1 0 0.395856 10.870202 -0.986544 43 1 0 -1.642338 11.482094 0.376554 44 1 0 -0.932819 11.093408 4.801525 45 1 0 -0.283359 10.105241 6.125459 46 1 0 -0.441436 6.502741 3.627240 47 1 0 -2.218133 6.475569 3.627956 48 1 0 -1.344616 7.403529 2.395612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.880370 0.000000 3 F 8.708655 5.418492 0.000000 4 O 4.649151 4.238970 4.781635 0.000000 5 N 5.420289 3.935300 5.602333 2.819526 0.000000 6 N 5.858911 5.227279 6.270521 3.087644 1.347911 7 N 7.606959 5.429680 5.626314 4.422703 2.190061 8 N 2.554865 5.257013 7.431611 2.790555 4.337621 9 N 9.347125 12.696914 13.219922 9.060557 10.127929 10 C 7.149511 5.915953 6.229936 4.024337 2.076960 11 C 6.600514 4.119992 5.184426 3.736147 1.347832 12 C 4.081743 3.020087 5.812410 2.421357 1.440540 13 C 4.029630 2.885667 4.875579 1.398274 2.491662 14 C 2.841375 2.998855 5.877655 2.433772 3.839267 15 C 3.714560 3.811926 5.605930 2.937884 5.041223 16 C 1.738237 4.212326 7.165726 2.942102 4.237434 17 C 1.714594 6.306600 9.536218 5.002261 5.884471 18 C 2.542144 6.333035 8.800584 4.105168 5.295513 19 C 8.188555 11.578208 12.313878 8.025106 9.125514 20 C 3.981482 7.622631 9.511760 4.788985 6.000962 21 C 4.700260 8.706007 10.862447 6.108769 6.989314 22 C 6.073490 9.936359 11.668051 6.998477 7.900039 23 C 6.763689 10.215889 11.265986 6.809121 7.954159 24 C 6.291349 9.312529 9.967930 5.652410 7.096780 25 C 4.976445 7.990065 9.021046 4.513307 6.072925 26 C 5.250709 2.375468 3.621434 2.349529 3.034220 27 C 6.416556 3.624819 2.345511 2.636925 3.661489 28 C 7.583651 4.080190 1.338304 4.022408 4.689489 29 C 7.818894 3.615890 2.347035 4.933706 5.177055 30 C 6.898530 2.343203 3.604619 4.786598 4.751937 31 C 5.578254 1.354957 4.063808 3.677043 3.720886 32 H 7.915859 6.990303 6.910897 4.757513 3.118612 33 H 6.819704 3.535425 4.899485 4.206409 2.138156 34 H 4.156685 4.783648 5.732515 0.973529 3.129522 35 H 2.831627 2.274351 6.218141 3.352053 4.127530 36 H 2.451469 7.214972 10.615415 6.066768 6.809435 37 H 4.424667 8.704814 11.379273 6.604341 7.233752 38 H 6.774030 10.796411 12.713779 8.019453 8.747168 39 H 7.117309 9.761761 9.819731 5.842003 7.430645 40 H 4.914601 7.373412 8.015559 3.662114 5.578115 41 H 6.560486 4.511762 2.593233 2.234436 3.748338 42 H 8.852921 4.505025 2.587662 5.976925 6.146549 43 H 7.331895 2.552336 4.505571 5.755852 5.488489 44 H 4.171869 2.309537 6.104390 3.355980 2.076286 45 H 3.471151 3.824381 6.766663 2.744076 2.034320 46 H 4.213578 4.649799 5.484152 2.591068 5.142564 47 H 3.469476 4.395257 6.580751 3.923866 5.949752 48 H 4.606350 3.480066 4.884272 3.332278 5.257973 6 7 8 9 10 6 N 0.000000 7 N 2.263235 0.000000 8 N 4.363915 6.362438 0.000000 9 N 9.106333 11.145172 7.630752 0.000000 10 C 1.320291 1.356901 5.646500 9.828186 0.000000 11 C 2.203568 1.317233 5.625634 11.267631 2.080988 12 C 2.419435 3.597354 3.369829 10.051747 3.458795 13 C 3.300084 4.392509 2.977922 10.030185 4.279856 14 C 4.584526 5.883793 2.480018 10.053331 5.702045 15 C 5.714710 6.904073 3.173020 10.358490 6.749886 16 C 4.647751 6.390309 1.302534 8.890193 5.919009 17 C 5.934487 7.983746 2.304941 7.758344 7.250737 18 C 5.145345 7.290871 1.377014 6.861738 6.441140 19 C 8.165957 10.270195 6.485742 1.161734 8.975679 20 C 5.528368 7.768828 2.460357 5.392957 6.728459 21 C 6.426740 8.688836 3.728662 4.830745 7.582942 22 C 7.156627 9.400857 4.873224 3.508506 8.194912 23 C 7.102191 9.283389 5.087697 2.591610 8.037013 24 C 6.293127 8.421210 4.247783 3.512528 7.227258 25 C 5.456029 7.625638 2.867369 4.834957 6.532960 26 C 4.072834 4.389415 4.436933 11.376484 4.696743 27 C 4.456301 4.460580 5.202564 11.561512 4.816457 28 C 5.557415 5.065109 6.552142 12.880469 5.692211 29 C 6.252437 5.571104 7.218556 13.959564 6.388408 30 C 5.986093 5.509789 6.693023 13.816853 6.298023 31 C 4.965274 4.943854 5.364945 12.590011 5.505011 32 H 2.098319 2.147957 6.249749 9.491486 1.081348 33 H 3.232335 2.144869 6.139402 12.226073 3.141589 34 H 3.125468 4.868567 1.978163 8.185827 4.230526 35 H 5.074859 6.154261 3.322407 10.947905 6.142378 36 H 6.800156 8.875145 3.347510 7.709439 8.101072 37 H 6.781814 9.013691 4.067442 5.635164 7.970075 38 H 7.981750 10.210664 5.833103 3.485203 8.988752 39 H 6.571415 8.566845 4.889479 3.493034 7.377158 40 H 5.060941 7.112272 2.516628 5.651852 6.112384 41 H 4.225860 4.469859 4.949211 10.760425 4.579235 42 H 7.204389 6.302999 8.292663 14.964323 7.221664 43 H 6.782089 6.205976 7.448758 14.722082 7.077421 44 H 3.249215 3.974851 4.100259 10.992733 4.115824 45 H 2.486100 4.178399 2.753166 9.235127 3.722575 46 H 5.595749 6.893458 2.991532 9.634290 6.603053 47 H 6.605914 7.900712 3.466479 10.523888 7.707342 48 H 6.081422 6.932106 4.181135 11.324877 6.976808 11 12 13 14 15 11 C 0.000000 12 C 2.526817 0.000000 13 C 3.362440 1.552914 0.000000 14 C 4.793524 2.546496 1.564733 0.000000 15 C 5.873304 3.915633 2.556940 1.532726 0.000000 16 C 5.434175 2.965225 2.521043 1.502794 2.479702 17 C 7.192099 4.780289 4.816909 3.911428 4.672653 18 C 6.632820 4.378436 4.274662 3.669603 4.346705 19 C 10.306232 8.972895 8.945264 8.922363 9.258433 20 C 7.331998 5.360116 5.290854 4.933027 5.476674 21 C 8.319109 6.398500 6.532345 6.144137 6.767813 22 C 9.191318 7.481137 7.601435 7.342311 7.881222 23 C 9.189606 7.680323 7.642857 7.544203 7.929428 24 C 8.301691 6.837810 6.612951 6.598507 6.864886 25 C 7.330927 5.637652 5.356101 5.236587 5.555962 26 C 3.303658 2.512479 1.523392 2.534484 2.998315 27 C 3.674856 3.573190 2.530479 3.622402 3.668716 28 C 4.355399 4.714149 3.806003 4.770928 4.666705 29 C 4.706420 5.073275 4.347930 5.122254 5.105987 30 C 4.416244 4.389645 3.847362 4.419745 4.646599 31 C 3.726184 3.109071 2.561891 3.121285 3.620968 32 H 3.124697 4.443778 5.207929 6.599944 7.595817 33 H 1.081430 2.868046 3.556715 4.878171 5.897811 34 H 4.256750 2.621980 1.922225 2.517809 3.120428 35 H 4.943222 2.748092 2.168889 1.094316 2.156041 36 H 8.115456 5.739737 5.876481 4.947907 5.671780 37 H 8.564445 6.543208 6.817240 6.307500 7.046698 38 H 10.029651 8.341533 8.562866 8.274819 8.862585 39 H 8.548390 7.299912 6.958774 7.076797 7.206960 40 H 6.778943 5.149778 4.638487 4.608933 4.778937 41 H 3.917498 3.806016 2.718062 3.862658 3.820307 42 H 5.539587 6.120685 5.431673 6.174138 6.072241 43 H 5.088503 5.071063 4.695950 5.092827 5.359456 44 H 2.750147 1.092176 2.186343 2.832202 4.238450 45 H 3.306697 1.091950 2.177833 2.720683 4.164019 46 H 6.016554 4.207181 2.770114 2.164155 1.092120 47 H 6.838077 4.714439 3.511646 2.173669 1.093308 48 H 5.865148 4.239674 2.823075 2.172611 1.092813 16 17 18 19 20 16 C 0.000000 17 C 2.432113 0.000000 18 C 2.227087 1.370910 0.000000 19 C 7.737498 6.610777 5.700029 0.000000 20 C 3.593532 2.534620 1.468946 4.231235 0.000000 21 C 4.719297 3.030225 2.502064 3.717945 1.401191 22 C 5.974642 4.406390 3.772803 2.452242 2.422813 23 C 6.323855 5.206167 4.270176 1.429879 2.801360 24 C 5.538099 4.938978 3.760989 2.453934 2.422257 25 C 4.154904 3.759122 2.483806 3.720413 1.400556 26 C 3.861236 6.241800 5.760956 10.318889 6.775283 27 C 4.874742 7.242286 6.568516 10.568315 7.393835 28 C 6.129350 8.533197 7.920823 11.907246 8.774168 29 C 6.573518 8.981235 8.557396 12.946628 9.561248 30 C 5.864881 8.202356 7.961144 12.753677 9.099324 31 C 4.521616 6.839610 6.606258 11.506808 7.767498 32 H 6.690457 7.824572 6.927866 8.732340 6.998705 33 H 5.734670 7.638902 7.206711 11.236917 8.051450 34 H 2.483010 4.233177 3.218426 7.125665 3.819994 35 H 2.118033 4.254461 4.327873 9.803277 5.698952 36 H 3.491505 1.080324 2.212469 6.602204 2.935471 37 H 4.824737 2.743870 2.727386 4.584303 2.160257 38 H 6.864736 5.073300 4.648901 2.669677 3.407358 39 H 6.181273 5.878568 4.631533 2.673060 3.406460 40 H 3.771147 4.025027 2.679995 4.596659 2.148308 41 H 4.893960 7.145958 6.295359 9.810296 6.934660 42 H 7.638751 10.048525 9.634748 13.966803 10.632778 43 H 6.506325 8.755055 8.656322 13.640769 9.868941 44 H 3.401586 5.155802 5.021619 9.898665 6.140507 45 H 2.537266 3.904606 3.523353 8.141797 4.476063 46 H 2.764576 4.803898 4.192958 8.571493 5.087154 47 H 2.691447 4.482283 4.390872 9.416262 5.572264 48 H 3.434034 5.704925 5.403287 10.240481 6.526151 21 22 23 24 25 21 C 0.000000 22 C 1.384514 0.000000 23 C 2.411086 1.401098 0.000000 24 C 2.785035 2.422379 1.400105 0.000000 25 C 2.411702 2.786472 2.411965 1.385595 0.000000 26 C 8.042496 9.088593 9.054320 7.950050 6.735941 27 C 8.720130 9.633922 9.401443 8.184843 7.095086 28 C 10.103155 11.018236 10.763276 9.525734 8.458931 29 C 10.852858 11.867652 11.740008 10.557726 9.409749 30 C 10.325079 11.438871 11.473285 10.385331 9.149822 31 C 8.968578 10.105278 10.199129 9.162228 7.896109 32 H 7.754801 8.195879 7.936713 7.188394 6.689361 33 H 9.071394 10.025171 10.072873 9.161707 8.113088 34 H 5.140649 6.029099 5.875926 4.760379 3.578249 35 H 6.798327 8.068796 8.401711 7.543975 6.168734 36 H 2.931389 4.249792 5.270183 5.277995 4.282302 37 H 1.085519 2.134164 3.389939 3.870255 3.399732 38 H 2.148721 1.084801 2.154755 3.403715 3.871221 39 H 3.869851 3.404022 2.154029 1.084835 2.148916 40 H 3.392418 3.870724 3.396544 2.145379 1.084284 41 H 8.278873 9.078082 8.714158 7.445951 6.457330 42 H 11.931062 12.935220 12.779458 11.576979 10.450289 43 H 11.047370 12.213416 12.331727 11.290355 10.022305 44 H 7.101117 8.260112 8.578302 7.801604 6.565561 45 H 5.411961 6.518989 6.829009 6.112248 4.918081 46 H 6.444831 7.428965 7.305840 6.144679 4.916084 47 H 6.772726 7.923939 8.074059 7.103622 5.794496 48 H 7.831310 8.932648 8.933502 7.818833 6.537532 26 27 28 29 30 26 C 0.000000 27 C 1.394660 0.000000 28 C 2.409077 1.386497 0.000000 29 C 2.824729 2.428070 1.386269 0.000000 30 C 2.443096 2.786353 2.384234 1.390603 0.000000 31 C 1.395656 2.380763 2.725522 2.394702 1.384655 32 H 5.676721 5.669574 6.523968 7.307380 7.313573 33 H 3.108443 3.549373 3.962894 4.017352 3.621719 34 H 3.194994 3.606155 4.991827 5.874076 5.633904 35 H 2.755573 4.035038 4.992271 5.044254 4.090480 36 H 7.295254 8.317909 9.603256 10.019781 9.195732 37 H 8.335773 9.153866 10.522620 11.157585 10.505555 38 H 10.065285 10.655637 12.041683 12.861264 12.386467 39 H 8.180940 8.232325 9.520862 10.646157 10.614796 40 H 5.918686 6.162607 7.504486 8.504781 8.336605 41 H 2.144699 1.082877 2.149946 3.405341 3.869159 42 H 3.908600 3.403085 2.145484 1.084132 2.165531 43 H 3.409777 3.870288 3.382806 2.165787 1.084523 44 H 2.716903 3.956087 4.889949 4.944012 4.017366 45 H 3.458105 4.488311 5.711213 6.126775 5.419313 46 H 3.319598 3.656094 4.744376 5.450239 5.231095 47 H 4.008825 4.730563 5.648388 5.970757 5.416949 48 H 2.664997 3.191154 3.934943 4.247193 3.861852 31 32 33 34 35 31 C 0.000000 32 H 6.550643 0.000000 33 H 3.139654 4.156269 0.000000 34 H 4.434617 4.858900 4.843598 0.000000 35 H 2.818692 7.113691 4.831941 3.514212 0.000000 36 H 7.835782 8.621238 8.571521 5.273179 5.198134 37 H 9.127114 8.207290 9.257340 5.665822 6.807682 38 H 11.037617 8.943763 10.870418 7.050867 8.938815 39 H 9.467260 7.252859 9.426717 5.045078 8.085254 40 H 7.141150 6.344064 7.515588 2.795836 5.624515 41 H 3.367921 5.292308 4.069887 3.159909 4.516775 42 H 3.389714 8.100808 4.783944 6.927305 6.052422 43 H 2.134187 8.112468 4.172361 6.555134 4.560368 44 H 2.781497 5.149464 2.726673 3.621613 2.589581 45 H 4.093090 4.566241 3.808552 2.535240 3.012338 46 H 4.249131 7.342509 6.190023 2.692210 3.060797 47 H 4.433943 8.545465 6.839814 3.936521 2.521384 48 H 3.073918 7.870833 5.721386 3.782156 2.475781 36 37 38 39 40 36 H 0.000000 37 H 2.316182 0.000000 38 H 4.714630 2.461797 0.000000 39 H 6.292106 4.955017 4.297228 0.000000 40 H 4.750327 4.294332 4.955487 2.478344 0.000000 41 H 8.222948 8.823944 10.121460 7.391461 5.480562 42 H 11.082952 12.241128 13.933868 11.624728 9.525346 43 H 9.698265 11.143716 13.129273 11.572802 9.251409 44 H 6.049024 7.106257 9.067599 8.319164 6.120480 45 H 4.811951 5.502555 7.336656 6.690124 4.605609 46 H 5.815389 6.882712 8.456926 6.369872 4.030319 47 H 5.372556 6.964187 8.857466 7.520024 5.130501 48 H 6.701028 8.110842 9.924044 8.085232 5.696004 41 42 43 44 45 41 H 0.000000 42 H 4.289300 0.000000 43 H 4.953139 2.527189 0.000000 44 H 4.439299 5.942806 4.498318 0.000000 45 H 4.563792 7.185199 6.065679 1.775126 0.000000 46 H 3.495197 6.408024 6.066554 4.763888 4.386809 47 H 4.898614 6.887623 5.997370 4.934950 4.812005 48 H 3.552552 5.146459 4.560694 4.424161 4.726232 46 47 48 46 H 0.000000 47 H 1.776905 0.000000 48 H 1.773150 1.772798 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320441 0.0724686 0.0654785 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.3403877850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3005 2528. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3631 723. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75112621 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09099 -24.81183 -24.80127 -19.23151 -14.49543 Alpha occ. eigenvalues -- -14.42726 -14.42474 -14.41014 -14.39628 -10.33291 Alpha occ. eigenvalues -- -10.32878 -10.32526 -10.32438 -10.30320 -10.29488 Alpha occ. eigenvalues -- -10.29074 -10.29029 -10.28659 -10.28412 -10.28230 Alpha occ. eigenvalues -- -10.27742 -10.27055 -10.27041 -10.26825 -10.26779 Alpha occ. eigenvalues -- -10.26094 -10.25990 -10.25830 -10.25754 -10.25445 Alpha occ. eigenvalues -- -10.23192 -8.05953 -5.99649 -5.99284 -5.99023 Alpha occ. eigenvalues -- -1.26748 -1.26257 -1.11949 -1.07407 -1.01775 Alpha occ. eigenvalues -- -0.94436 -0.93972 -0.91061 -0.90810 -0.87522 Alpha occ. eigenvalues -- -0.85513 -0.84200 -0.82875 -0.80444 -0.79367 Alpha occ. eigenvalues -- -0.78333 -0.76693 -0.75785 -0.69947 -0.68536 Alpha occ. eigenvalues -- -0.66860 -0.65624 -0.65098 -0.64946 -0.62833 Alpha occ. eigenvalues -- -0.61698 -0.61405 -0.58372 -0.58159 -0.56434 Alpha occ. eigenvalues -- -0.55884 -0.55682 -0.54225 -0.53551 -0.52062 Alpha occ. eigenvalues -- -0.51053 -0.49944 -0.49741 -0.48954 -0.48519 Alpha occ. eigenvalues -- -0.48005 -0.47677 -0.46615 -0.46120 -0.45955 Alpha occ. eigenvalues -- -0.45250 -0.45008 -0.44876 -0.44177 -0.44035 Alpha occ. eigenvalues -- -0.43275 -0.42471 -0.42104 -0.41465 -0.40029 Alpha occ. eigenvalues -- -0.39867 -0.39459 -0.39386 -0.38560 -0.38170 Alpha occ. eigenvalues -- -0.37715 -0.37347 -0.36988 -0.36062 -0.35594 Alpha occ. eigenvalues -- -0.35175 -0.34934 -0.31729 -0.31675 -0.30586 Alpha occ. eigenvalues -- -0.30105 -0.29997 -0.29813 -0.28610 -0.27968 Alpha occ. eigenvalues -- -0.27403 -0.25591 -0.24571 Alpha virt. eigenvalues -- -0.06486 -0.03279 -0.02000 -0.01444 0.00012 Alpha virt. eigenvalues -- 0.01180 0.01586 0.03433 0.03559 0.05734 Alpha virt. eigenvalues -- 0.08505 0.09225 0.10427 0.10708 0.11110 Alpha virt. eigenvalues -- 0.12446 0.13091 0.13883 0.14008 0.14729 Alpha virt. eigenvalues -- 0.15565 0.15643 0.16034 0.16434 0.17382 Alpha virt. eigenvalues -- 0.17528 0.17761 0.18232 0.18512 0.18715 Alpha virt. eigenvalues -- 0.19030 0.20008 0.20317 0.21016 0.21832 Alpha virt. eigenvalues -- 0.22834 0.23259 0.23666 0.24191 0.25222 Alpha virt. eigenvalues -- 0.25456 0.26285 0.27046 0.27379 0.28473 Alpha virt. eigenvalues -- 0.29157 0.30476 0.30748 0.31317 0.32184 Alpha virt. eigenvalues -- 0.33192 0.33658 0.34506 0.35421 0.37042 Alpha virt. eigenvalues -- 0.37667 0.39381 0.39721 0.40427 0.40943 Alpha virt. eigenvalues -- 0.43894 0.44255 0.45293 0.47421 0.48496 Alpha virt. eigenvalues -- 0.49409 0.50055 0.50773 0.51285 0.51989 Alpha virt. eigenvalues -- 0.52418 0.53516 0.53885 0.54072 0.54605 Alpha virt. eigenvalues -- 0.54683 0.55475 0.55858 0.56468 0.56983 Alpha virt. eigenvalues -- 0.57407 0.57933 0.58269 0.58878 0.59025 Alpha virt. eigenvalues -- 0.59347 0.59549 0.59870 0.60516 0.60566 Alpha virt. eigenvalues -- 0.60823 0.61574 0.61834 0.62663 0.63138 Alpha virt. eigenvalues -- 0.64238 0.64502 0.65724 0.66104 0.66299 Alpha virt. eigenvalues -- 0.66549 0.67035 0.67497 0.68476 0.69419 Alpha virt. eigenvalues -- 0.70729 0.70966 0.71559 0.72630 0.73236 Alpha virt. eigenvalues -- 0.73371 0.74609 0.75061 0.75970 0.77348 Alpha virt. eigenvalues -- 0.77706 0.78344 0.78857 0.79285 0.79590 Alpha virt. eigenvalues -- 0.80166 0.80480 0.80591 0.81240 0.82247 Alpha virt. eigenvalues -- 0.82783 0.82997 0.83250 0.83683 0.84678 Alpha virt. eigenvalues -- 0.84856 0.85110 0.85711 0.86336 0.87031 Alpha virt. eigenvalues -- 0.87621 0.87902 0.88624 0.88938 0.89291 Alpha virt. eigenvalues -- 0.89950 0.90173 0.90991 0.91572 0.92510 Alpha virt. eigenvalues -- 0.93299 0.93395 0.94511 0.94944 0.95324 Alpha virt. eigenvalues -- 0.96267 0.97141 0.97354 0.98656 0.99444 Alpha virt. eigenvalues -- 1.00756 1.01436 1.02626 1.02820 1.03020 Alpha virt. eigenvalues -- 1.04240 1.05782 1.07724 1.09227 1.10750 Alpha virt. eigenvalues -- 1.11433 1.11598 1.12160 1.12703 1.13796 Alpha virt. eigenvalues -- 1.14602 1.15657 1.17251 1.17876 1.18649 Alpha virt. eigenvalues -- 1.19452 1.20565 1.21194 1.21696 1.22743 Alpha virt. eigenvalues -- 1.23449 1.24289 1.25557 1.27493 1.28067 Alpha virt. eigenvalues -- 1.28966 1.29773 1.29978 1.31388 1.31700 Alpha virt. eigenvalues -- 1.33662 1.33785 1.35272 1.35633 1.36534 Alpha virt. eigenvalues -- 1.37209 1.37402 1.37701 1.38219 1.38432 Alpha virt. eigenvalues -- 1.39151 1.39938 1.41014 1.41618 1.42858 Alpha virt. eigenvalues -- 1.43766 1.43837 1.44877 1.46440 1.47723 Alpha virt. eigenvalues -- 1.48005 1.49230 1.50153 1.50727 1.50984 Alpha virt. eigenvalues -- 1.51821 1.52429 1.52994 1.54534 1.54876 Alpha virt. eigenvalues -- 1.56078 1.57830 1.60159 1.61462 1.63369 Alpha virt. eigenvalues -- 1.64449 1.67019 1.67822 1.68885 1.70117 Alpha virt. eigenvalues -- 1.70920 1.74507 1.75635 1.75847 1.76769 Alpha virt. eigenvalues -- 1.77650 1.77974 1.78860 1.79823 1.80619 Alpha virt. eigenvalues -- 1.80871 1.81230 1.82434 1.82765 1.83844 Alpha virt. eigenvalues -- 1.84038 1.84959 1.86161 1.86943 1.87654 Alpha virt. eigenvalues -- 1.88244 1.89328 1.89555 1.90544 1.91584 Alpha virt. eigenvalues -- 1.92557 1.92950 1.93400 1.93952 1.94387 Alpha virt. eigenvalues -- 1.95090 1.95189 1.95717 1.96275 1.97039 Alpha virt. eigenvalues -- 1.97228 1.97769 1.98197 1.99045 1.99583 Alpha virt. eigenvalues -- 2.01384 2.01755 2.03142 2.04104 2.05661 Alpha virt. eigenvalues -- 2.06101 2.07139 2.07510 2.08170 2.08863 Alpha virt. eigenvalues -- 2.10359 2.10914 2.11326 2.12240 2.12427 Alpha virt. eigenvalues -- 2.12844 2.14425 2.15309 2.16384 2.16716 Alpha virt. eigenvalues -- 2.17656 2.19049 2.21765 2.23248 2.23584 Alpha virt. eigenvalues -- 2.24155 2.25118 2.26013 2.27482 2.27659 Alpha virt. eigenvalues -- 2.28469 2.29012 2.29691 2.30336 2.31068 Alpha virt. eigenvalues -- 2.31645 2.32794 2.33291 2.33863 2.34542 Alpha virt. eigenvalues -- 2.35806 2.36044 2.37073 2.37448 2.38237 Alpha virt. eigenvalues -- 2.40192 2.40551 2.41184 2.41363 2.42108 Alpha virt. eigenvalues -- 2.42544 2.44216 2.45355 2.45735 2.46774 Alpha virt. eigenvalues -- 2.48561 2.49666 2.50073 2.50747 2.51170 Alpha virt. eigenvalues -- 2.51808 2.52470 2.53134 2.54321 2.55073 Alpha virt. eigenvalues -- 2.56763 2.57790 2.58358 2.58811 2.59665 Alpha virt. eigenvalues -- 2.60052 2.60904 2.62370 2.63292 2.63859 Alpha virt. eigenvalues -- 2.64406 2.65521 2.66249 2.66610 2.66889 Alpha virt. eigenvalues -- 2.67384 2.69881 2.70082 2.71252 2.71569 Alpha virt. eigenvalues -- 2.73007 2.74369 2.75793 2.76660 2.76903 Alpha virt. eigenvalues -- 2.78746 2.79248 2.81119 2.82670 2.83367 Alpha virt. eigenvalues -- 2.84311 2.84414 2.85971 2.87886 2.89456 Alpha virt. eigenvalues -- 2.90795 2.92274 2.92890 2.94365 2.95785 Alpha virt. eigenvalues -- 2.97376 2.98482 3.03465 3.05328 3.06653 Alpha virt. eigenvalues -- 3.07395 3.08316 3.09598 3.10276 3.14447 Alpha virt. eigenvalues -- 3.15822 3.18953 3.19307 3.20794 3.22828 Alpha virt. eigenvalues -- 3.24865 3.26843 3.27956 3.31075 3.34870 Alpha virt. eigenvalues -- 3.37642 3.38235 3.40167 3.41301 3.47617 Alpha virt. eigenvalues -- 3.48921 3.49643 3.50173 3.51160 3.53172 Alpha virt. eigenvalues -- 3.54350 3.58677 3.60291 3.79098 3.80936 Alpha virt. eigenvalues -- 3.85497 3.97941 4.05290 4.07594 4.08052 Alpha virt. eigenvalues -- 4.11708 4.13030 4.15145 4.17087 4.17352 Alpha virt. eigenvalues -- 4.20393 4.24776 4.26942 4.29108 4.32931 Alpha virt. eigenvalues -- 4.35482 4.39944 4.42623 4.44504 4.46019 Alpha virt. eigenvalues -- 4.47467 4.49483 4.55325 4.65716 4.66450 Alpha virt. eigenvalues -- 4.70475 4.77876 4.88918 4.93003 5.34172 Alpha virt. eigenvalues -- 5.78516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.271365 -0.000067 0.000000 -0.000418 -0.000012 -0.000004 2 F -0.000067 9.099583 0.000000 0.000018 -0.000027 -0.000001 3 F 0.000000 0.000000 9.090765 0.000000 -0.000000 -0.000000 4 O -0.000418 0.000018 0.000000 8.236683 -0.002795 0.002952 5 N -0.000012 -0.000027 -0.000000 -0.002795 6.738227 0.290665 6 N -0.000004 -0.000001 -0.000000 0.002952 0.290665 6.792392 7 N -0.000000 -0.000000 0.000000 -0.000068 -0.076846 -0.069460 8 N -0.081787 -0.000000 0.000000 -0.015844 -0.000027 -0.000035 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000358 -0.120062 0.472387 11 C 0.000000 0.000009 -0.000001 0.000886 0.380443 -0.107653 12 C 0.001350 -0.006736 0.000000 -0.060520 0.238086 -0.055105 13 C 0.001472 0.001834 -0.000033 0.231719 -0.053098 -0.002395 14 C -0.058463 -0.007500 0.000000 -0.048832 0.004083 -0.000016 15 C 0.000593 -0.000106 -0.000000 -0.006150 -0.000096 0.000000 16 C 0.312813 0.000269 -0.000000 -0.010314 0.000044 -0.000048 17 C 0.316532 -0.000000 0.000000 -0.000041 0.000000 0.000001 18 C -0.085787 0.000000 0.000000 0.000494 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003158 0.000000 0.000000 0.000086 0.000000 -0.000005 21 C 0.000239 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000060 -0.000000 -0.000000 -0.000113 0.000000 0.000004 26 C -0.000220 -0.061271 0.003650 -0.051813 -0.004027 0.000061 27 C 0.000003 0.002919 -0.038559 -0.008991 0.000840 0.000017 28 C 0.000000 -0.000059 0.286775 0.000756 -0.000011 0.000001 29 C 0.000000 0.002972 -0.043556 -0.000007 0.000012 0.000000 30 C -0.000001 -0.042585 0.003387 -0.000061 -0.000003 0.000000 31 C -0.000024 0.280488 0.000108 0.003000 -0.000952 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005408 -0.047828 33 H -0.000000 -0.000090 -0.000000 0.000030 -0.041839 0.003059 34 H 0.000982 0.000002 0.000000 0.285521 -0.000783 0.003170 35 H -0.001891 0.015995 -0.000000 0.003467 -0.000001 -0.000002 36 H -0.027647 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000055 -0.000000 0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000041 -0.000000 0.000000 0.000119 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000755 0.015739 -0.000034 0.000006 42 H -0.000000 -0.000019 -0.000930 0.000000 0.000000 -0.000000 43 H 0.000000 0.000073 -0.000018 0.000000 0.000000 0.000000 44 H 0.000123 0.014618 -0.000000 0.003284 -0.032410 0.002846 45 H -0.000998 0.000124 -0.000000 -0.002025 -0.034818 0.005343 46 H 0.000116 -0.000005 0.000000 0.012016 -0.000002 -0.000000 47 H 0.002615 -0.000002 0.000000 0.000163 0.000001 -0.000000 48 H -0.000240 0.000055 -0.000000 0.000047 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081787 -0.000000 -0.000000 0.000000 0.001350 2 F -0.000000 -0.000000 0.000000 0.000000 0.000009 -0.006736 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000068 -0.015844 -0.000000 0.000358 0.000886 -0.060520 5 N -0.076846 -0.000027 -0.000000 -0.120062 0.380443 0.238086 6 N -0.069460 -0.000035 -0.000000 0.472387 -0.107653 -0.055105 7 N 6.769665 0.000000 0.000000 0.455023 0.508624 0.005937 8 N 0.000000 6.964022 -0.000000 0.000001 -0.000004 -0.005513 9 N 0.000000 -0.000000 6.732153 -0.000000 -0.000000 0.000000 10 C 0.455023 0.000001 -0.000000 4.720076 -0.128537 0.008874 11 C 0.508624 -0.000004 -0.000000 -0.128537 4.706527 -0.037776 12 C 0.005937 -0.005513 0.000000 0.008874 -0.037776 5.089738 13 C 0.000013 -0.002866 0.000000 0.000245 -0.004080 0.335664 14 C -0.000000 -0.062108 0.000000 0.000006 0.000123 -0.071879 15 C 0.000000 -0.004831 -0.000000 -0.000000 -0.000000 0.005263 16 C -0.000000 0.405273 0.000000 0.000001 -0.000011 -0.008295 17 C 0.000000 -0.104201 -0.000000 0.000000 0.000000 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-0.000034 35 H 0.000003 0.000768 0.000180 0.004767 -0.003132 -0.003409 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000074 0.000000 -0.000000 41 H 0.000010 -0.000026 -0.000017 0.000049 0.000003 -0.000010 42 H -0.004785 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.507094 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.515447 -0.019390 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019390 0.510886 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.541153 -0.026342 -0.025236 47 H -0.000000 -0.000001 -0.000003 -0.026342 0.543440 -0.025442 48 H -0.000001 -0.000006 -0.000003 -0.025236 -0.025442 0.540881 Mulliken charges: 1 1 S 0.346133 2 F -0.300475 3 F -0.300834 4 O -0.589347 5 N -0.289965 6 N -0.290335 7 N -0.521883 8 N -0.528242 9 N -0.532350 10 C 0.180866 11 C 0.276258 12 C -0.116721 13 C 0.238157 14 C -0.172218 15 C -0.380177 16 C 0.055533 17 C -0.398003 18 C 0.266577 19 C 0.281494 20 C 0.054707 21 C -0.155201 22 C -0.115933 23 C 0.031053 24 C -0.112384 25 C -0.145172 26 C -0.052172 27 C -0.187048 28 C 0.355930 29 C -0.190167 30 C -0.183032 31 C 0.334559 32 H 0.164181 33 H 0.189296 34 H 0.351632 35 H 0.172964 36 H 0.210835 37 H 0.165868 38 H 0.177396 39 H 0.176492 40 H 0.170923 41 H 0.178494 42 H 0.174107 43 H 0.177332 44 H 0.184765 45 H 0.184915 46 H 0.154811 47 H 0.152774 48 H 0.153607 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.346133 2 F -0.300475 3 F -0.300834 4 O -0.237715 5 N -0.289965 6 N -0.290335 7 N -0.521883 8 N -0.528242 9 N -0.532350 10 C 0.345047 11 C 0.465554 12 C 0.252959 13 C 0.238157 14 C 0.000746 15 C 0.081015 16 C 0.055533 17 C -0.187168 18 C 0.266577 19 C 0.281494 20 C 0.054707 21 C 0.010667 22 C 0.061463 23 C 0.031053 24 C 0.064108 25 C 0.025751 26 C -0.052172 27 C -0.008554 28 C 0.355930 29 C -0.016060 30 C -0.005700 31 C 0.334559 Electronic spatial extent (au): = 99888.7460 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0912 Y= 0.9586 Z= -3.2799 Tot= 11.6056 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.4957 YY= -188.2653 ZZ= -231.0644 XY= -90.8387 XZ= -84.5101 YZ= -7.3436 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4461 YY= 17.6765 ZZ= -25.1226 XY= -90.8387 XZ= -84.5101 YZ= -7.3436 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.6351 YYY= -4962.5947 ZZZ= -3861.2543 XYY= -944.9608 XXY= -1657.7836 XXZ= -1195.5591 XZZ= -946.1485 YZZ= -1543.0519 YYZ= -1190.6849 XYZ= -528.6427 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.8246 YYYY= -91253.7325 ZZZZ= -58207.5977 XXXY= -2153.8230 XXXZ= -2763.2897 YYYX= -11076.3594 YYYZ= -26847.6307 ZZZX= -11867.4767 ZZZY= -23659.4886 XXYY= -15933.9029 XXZZ= -10712.2920 YYZZ= -21432.4107 XXYZ= -8353.3091 YYXZ= -4722.5258 ZZXY= -5110.8279 N-N= 3.123340387785D+03 E-N=-1.044630664786D+04 KE= 1.781245082631D+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 0.001044572 -0.000625216 0.000625823 2 9 0.001615552 -0.000513465 -0.000753709 3 9 0.003027894 -0.000910960 -0.001604808 4 8 0.003541485 0.000166791 0.000822737 5 7 0.001237552 0.001972745 -0.002096242 6 7 0.000813186 0.001467024 -0.001356615 7 7 0.002807296 0.000076151 0.001299045 8 7 0.002351620 0.000108367 -0.000650779 9 7 0.001211894 -0.000646606 0.001021112 10 6 0.002871044 0.000104024 0.001943951 11 6 -0.005450821 -0.002731578 -0.000396265 12 6 -0.002902331 -0.000972023 -0.000220944 13 6 -0.002354905 0.000660020 -0.000967792 14 6 -0.000053856 0.000515894 0.000085154 15 6 0.000264268 0.000208341 -0.000149570 16 6 -0.001951782 0.000506360 0.000362698 17 6 -0.000222842 0.000024736 -0.000192903 18 6 -0.000444606 0.000320102 -0.000122050 19 6 -0.001853749 0.001062626 -0.001736284 20 6 -0.000476364 0.000060765 -0.000362616 21 6 -0.000867945 0.000570386 0.000992467 22 6 -0.000205198 -0.000073758 0.001597123 23 6 -0.000195031 0.000103002 -0.000088890 24 6 0.001725247 -0.000607551 -0.000857465 25 6 0.000608098 -0.000104821 -0.000341265 26 6 -0.000161657 0.000244050 0.000545943 27 6 0.000628619 0.000200232 -0.000387795 28 6 -0.003592312 0.001005827 0.002096351 29 6 0.000516735 -0.000119738 -0.000369539 30 6 -0.000182554 0.000039537 0.000014737 31 6 -0.001286714 0.000415102 0.000608090 32 1 0.000404813 0.000024209 0.000280896 33 1 -0.000339594 -0.000072437 0.000396778 34 1 -0.001725053 -0.001645301 0.000674439 35 1 0.000387494 -0.000390738 0.000184841 36 1 -0.000430403 0.000184658 0.000110858 37 1 0.000216789 -0.000366865 0.000167795 38 1 -0.000591970 0.000249026 -0.000135670 39 1 -0.000128081 0.000029389 -0.000503306 40 1 0.000389288 -0.000318058 0.000062210 41 1 -0.000013001 -0.000258986 -0.000470310 42 1 -0.000388815 0.000170125 -0.000083448 43 1 0.000223394 -0.000004982 -0.000225316 44 1 0.000528140 -0.000228976 0.000537635 45 1 -0.000502842 0.000217058 -0.000387665 46 1 -0.000027715 -0.000444321 0.000066523 47 1 0.000197764 0.000377794 0.000027650 48 1 -0.000262600 -0.000047958 -0.000063610 ------------------------------------------------------------------- Cartesian Forces: Max 0.005450821 RMS 0.001131796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004802700 RMS 0.000731991 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 0.00333 0.00457 0.00729 Eigenvalues --- 0.01156 0.01177 0.01266 0.01450 0.01694 Eigenvalues --- 0.01694 0.01715 0.01716 0.01722 0.01801 Eigenvalues --- 0.02007 0.02078 0.02081 0.02142 0.02149 Eigenvalues --- 0.02166 0.02183 0.02184 0.02187 0.02208 Eigenvalues --- 0.02213 0.02219 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02265 0.02269 0.02280 0.02359 Eigenvalues --- 0.02470 0.02525 0.02558 0.04029 0.04234 Eigenvalues --- 0.04673 0.05036 0.05397 0.05584 0.05648 Eigenvalues --- 0.05828 0.05955 0.07261 0.09572 0.12870 Eigenvalues --- 0.15993 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16257 Eigenvalues --- 0.16639 0.17324 0.17817 0.22000 0.22023 Eigenvalues --- 0.22381 0.22966 0.23133 0.23500 0.23682 Eigenvalues --- 0.23974 0.24000 0.24602 0.24968 0.24994 Eigenvalues --- 0.24995 0.24996 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26436 0.27405 0.29173 Eigenvalues --- 0.30042 0.30987 0.32086 0.33440 0.34319 Eigenvalues --- 0.34433 0.34490 0.34562 0.34569 0.34588 Eigenvalues --- 0.35336 0.35416 0.35420 0.35453 0.35482 Eigenvalues --- 0.35500 0.35649 0.35822 0.35832 0.35867 Eigenvalues --- 0.35955 0.39511 0.41007 0.41728 0.42430 Eigenvalues --- 0.42868 0.43181 0.45484 0.45514 0.45908 Eigenvalues --- 0.46742 0.46765 0.47000 0.47108 0.47607 Eigenvalues --- 0.47798 0.48125 0.48194 0.48994 0.52147 Eigenvalues --- 0.52662 0.53980 0.54489 0.57587 0.58606 Eigenvalues --- 0.61921 0.63705 1.26665 RFO step: Lambda=-8.28253070D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05465680 RMS(Int)= 0.00061126 Iteration 2 RMS(Cart)= 0.00104501 RMS(Int)= 0.00000914 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28479 -0.00055 0.00000 -0.00176 -0.00176 3.28303 R2 3.24011 -0.00090 0.00000 -0.00279 -0.00280 3.23732 R3 2.56050 -0.00184 0.00000 -0.00340 -0.00340 2.55709 R4 2.52903 0.00353 0.00000 0.00612 0.00612 2.53515 R5 2.64236 0.00257 0.00000 0.00560 0.00560 2.64795 R6 1.83970 0.00147 0.00000 0.00278 0.00278 1.84249 R7 2.54718 0.00182 0.00000 0.00295 0.00295 2.55014 R8 2.54703 -0.00294 0.00000 -0.00551 -0.00552 2.54152 R9 2.72223 0.00245 0.00000 0.00618 0.00618 2.72841 R10 2.49499 0.00034 0.00000 0.00060 0.00061 2.49560 R11 2.56417 0.00025 0.00000 0.00081 0.00081 2.56498 R12 2.48921 0.00480 0.00000 0.00781 0.00780 2.49701 R13 2.46143 0.00090 0.00000 0.00142 0.00143 2.46286 R14 2.60218 0.00047 0.00000 0.00104 0.00104 2.60321 R15 2.19536 0.00171 0.00000 0.00135 0.00135 2.19671 R16 2.04345 0.00049 0.00000 0.00137 0.00137 2.04482 R17 2.04361 -0.00014 0.00000 -0.00038 -0.00038 2.04322 R18 2.93458 -0.00011 0.00000 -0.00039 -0.00039 2.93419 R19 2.06391 -0.00068 0.00000 -0.00196 -0.00196 2.06195 R20 2.06349 -0.00035 0.00000 -0.00102 -0.00102 2.06247 R21 2.95692 -0.00095 0.00000 -0.00357 -0.00357 2.95335 R22 2.87879 0.00070 0.00000 0.00234 0.00234 2.88113 R23 2.89643 -0.00001 0.00000 -0.00003 -0.00003 2.89641 R24 2.83987 -0.00020 0.00000 -0.00062 -0.00062 2.83925 R25 2.06796 -0.00057 0.00000 -0.00165 -0.00165 2.06630 R26 2.06381 0.00023 0.00000 0.00066 0.00066 2.06447 R27 2.06605 -0.00037 0.00000 -0.00107 -0.00107 2.06499 R28 2.06512 0.00005 0.00000 0.00014 0.00014 2.06526 R29 2.59065 0.00028 0.00000 0.00053 0.00053 2.59118 R30 2.04152 0.00028 0.00000 0.00077 0.00077 2.04228 R31 2.77591 -0.00020 0.00000 -0.00057 -0.00057 2.77534 R32 2.70208 -0.00104 0.00000 -0.00254 -0.00254 2.69954 R33 2.64787 0.00117 0.00000 0.00256 0.00256 2.65043 R34 2.64667 0.00140 0.00000 0.00306 0.00306 2.64973 R35 2.61635 -0.00018 0.00000 -0.00036 -0.00036 2.61599 R36 2.05133 -0.00026 0.00000 -0.00074 -0.00074 2.05060 R37 2.64769 0.00118 0.00000 0.00260 0.00260 2.65029 R38 2.04998 -0.00004 0.00000 -0.00012 -0.00012 2.04986 R39 2.64581 0.00098 0.00000 0.00215 0.00215 2.64796 R40 2.61839 -0.00032 0.00000 -0.00067 -0.00067 2.61772 R41 2.05004 0.00006 0.00000 0.00018 0.00018 2.05022 R42 2.04900 -0.00001 0.00000 -0.00002 -0.00002 2.04898 R43 2.63552 0.00071 0.00000 0.00155 0.00155 2.63708 R44 2.63741 0.00010 0.00000 0.00026 0.00026 2.63766 R45 2.62010 -0.00012 0.00000 -0.00026 -0.00025 2.61985 R46 2.04634 -0.00006 0.00000 -0.00017 -0.00017 2.04617 R47 2.61967 -0.00010 0.00000 -0.00025 -0.00025 2.61942 R48 2.62786 -0.00014 0.00000 -0.00034 -0.00034 2.62752 R49 2.04871 0.00009 0.00000 0.00025 0.00025 2.04896 R50 2.61662 0.00031 0.00000 0.00065 0.00065 2.61727 R51 2.04945 -0.00008 0.00000 -0.00023 -0.00023 2.04922 A1 1.56306 0.00031 0.00000 0.00070 0.00071 1.56377 A2 1.86598 -0.00157 0.00000 -0.00979 -0.00979 1.85619 A3 1.91385 -0.00055 0.00000 -0.00302 -0.00303 1.91083 A4 2.10033 0.00180 0.00000 0.00761 0.00761 2.10794 A5 2.26789 -0.00125 0.00000 -0.00456 -0.00455 2.26334 A6 1.78418 0.00241 0.00000 0.00900 0.00900 1.79318 A7 1.78338 0.00099 0.00000 0.00583 0.00582 1.78921 A8 1.96180 -0.00110 0.00000 -0.00387 -0.00386 1.95794 A9 2.01442 -0.00248 0.00000 -0.01026 -0.01025 2.00417 A10 2.11997 0.00122 0.00000 0.00501 0.00501 2.12498 A11 2.14877 0.00126 0.00000 0.00526 0.00526 2.15402 A12 1.92892 -0.00037 0.00000 -0.00152 -0.00153 1.92739 A13 2.14588 -0.00022 0.00000 -0.00175 -0.00175 2.14413 A14 2.20838 0.00059 0.00000 0.00325 0.00325 2.21163 A15 1.96580 -0.00097 0.00000 -0.00398 -0.00398 1.96182 A16 1.90864 -0.00015 0.00000 -0.00390 -0.00390 1.90473 A17 1.85130 0.00078 0.00000 0.00722 0.00723 1.85853 A18 1.92474 0.00068 0.00000 0.00282 0.00281 1.92755 A19 1.91332 0.00004 0.00000 0.00117 0.00117 1.91449 A20 1.89768 -0.00038 0.00000 -0.00326 -0.00325 1.89443 A21 1.92254 0.00008 0.00000 -0.00320 -0.00325 1.91929 A22 1.92547 -0.00076 0.00000 -0.00825 -0.00830 1.91718 A23 1.86721 0.00053 0.00000 0.00788 0.00790 1.87511 A24 1.91168 -0.00022 0.00000 -0.00442 -0.00446 1.90722 A25 1.91134 -0.00030 0.00000 0.00106 0.00108 1.91242 A26 1.92521 0.00070 0.00000 0.00725 0.00726 1.93248 A27 1.94209 0.00055 0.00000 0.00123 0.00121 1.94330 A28 1.92901 -0.00151 0.00000 -0.01176 -0.01176 1.91726 A29 1.88492 0.00047 0.00000 0.00567 0.00567 1.89060 A30 1.91195 0.00062 0.00000 0.00108 0.00106 1.91301 A31 1.90544 -0.00047 0.00000 0.00057 0.00056 1.90599 A32 1.88936 0.00034 0.00000 0.00346 0.00348 1.89284 A33 1.91877 0.00047 0.00000 0.00381 0.00380 1.92257 A34 1.93068 -0.00047 0.00000 -0.00419 -0.00419 1.92649 A35 1.92973 0.00011 0.00000 0.00107 0.00106 1.93078 A36 1.89881 -0.00009 0.00000 -0.00126 -0.00126 1.89755 A37 1.89355 -0.00002 0.00000 0.00237 0.00236 1.89591 A38 1.89149 -0.00001 0.00000 -0.00179 -0.00179 1.88970 A39 1.98183 0.00041 0.00000 0.00186 0.00184 1.98367 A40 2.13496 0.00113 0.00000 0.00453 0.00450 2.13947 A41 2.16616 -0.00154 0.00000 -0.00613 -0.00616 2.16000 A42 1.92789 -0.00018 0.00000 -0.00105 -0.00106 1.92683 A43 2.11019 -0.00030 0.00000 -0.00181 -0.00182 2.10838 A44 2.24474 0.00048 0.00000 0.00299 0.00299 2.24772 A45 1.99012 0.00055 0.00000 0.00236 0.00236 1.99249 A46 2.08774 -0.00022 0.00000 -0.00092 -0.00093 2.08681 A47 2.20519 -0.00034 0.00000 -0.00139 -0.00139 2.20379 A48 2.11724 -0.00043 0.00000 -0.00177 -0.00177 2.11548 A49 2.09232 -0.00011 0.00000 -0.00049 -0.00049 2.09183 A50 2.07362 0.00054 0.00000 0.00226 0.00226 2.07588 A51 2.10929 -0.00033 0.00000 -0.00132 -0.00132 2.10797 A52 2.09591 0.00049 0.00000 0.00272 0.00272 2.09863 A53 2.07777 -0.00016 0.00000 -0.00133 -0.00133 2.07644 A54 2.09247 -0.00059 0.00000 -0.00246 -0.00246 2.09002 A55 2.10264 -0.00037 0.00000 -0.00292 -0.00292 2.09972 A56 2.08802 0.00096 0.00000 0.00539 0.00539 2.09341 A57 2.09510 -0.00044 0.00000 -0.00182 -0.00182 2.09328 A58 2.09872 -0.00082 0.00000 -0.00337 -0.00337 2.09535 A59 2.08936 0.00126 0.00000 0.00519 0.00519 2.09455 A60 2.09363 -0.00090 0.00000 -0.00392 -0.00392 2.08971 A61 2.08825 0.00097 0.00000 0.00520 0.00520 2.09345 A62 2.10131 -0.00007 0.00000 -0.00128 -0.00129 2.10002 A63 2.10793 0.00003 0.00000 0.00027 0.00027 2.10819 A64 2.07903 0.00049 0.00000 0.00301 0.00301 2.08204 A65 2.09621 -0.00052 0.00000 -0.00329 -0.00329 2.09292 A66 2.09791 0.00086 0.00000 0.00336 0.00336 2.10127 A67 2.14081 -0.00025 0.00000 -0.00105 -0.00105 2.13976 A68 2.04427 -0.00061 0.00000 -0.00226 -0.00226 2.04201 A69 2.09514 0.00003 0.00000 0.00021 0.00021 2.09535 A70 2.08364 0.00038 0.00000 0.00237 0.00236 2.08601 A71 2.10437 -0.00041 0.00000 -0.00253 -0.00254 2.10183 A72 2.07350 -0.00060 0.00000 -0.00236 -0.00236 2.07113 A73 2.07598 0.00013 0.00000 0.00056 0.00056 2.07654 A74 2.13371 0.00047 0.00000 0.00180 0.00180 2.13551 A75 2.06508 -0.00034 0.00000 -0.00166 -0.00166 2.06342 A76 2.09559 0.00060 0.00000 0.00351 0.00351 2.09910 A77 2.12251 -0.00026 0.00000 -0.00184 -0.00184 2.12067 A78 2.08186 0.00008 0.00000 0.00032 0.00032 2.08218 A79 2.12239 -0.00035 0.00000 -0.00210 -0.00210 2.12029 A80 2.07893 0.00027 0.00000 0.00178 0.00178 2.08071 A81 2.08466 -0.00046 0.00000 -0.00190 -0.00190 2.08276 A82 2.05221 0.00009 0.00000 0.00030 0.00030 2.05251 A83 2.14631 0.00037 0.00000 0.00159 0.00159 2.14790 A84 3.13966 0.00012 0.00000 0.00675 0.00675 3.14641 A85 3.14459 -0.00014 0.00000 -0.00812 -0.00812 3.13647 D1 -0.00070 -0.00003 0.00000 -0.00296 -0.00297 -0.00367 D2 3.11845 0.00011 0.00000 0.00899 0.00904 3.12748 D3 0.00740 0.00002 0.00000 0.00190 0.00191 0.00931 D4 -3.10735 -0.00008 0.00000 -0.00265 -0.00264 -3.10999 D5 1.18138 0.00082 0.00000 0.05316 0.05317 1.23455 D6 -0.93122 0.00154 0.00000 0.06614 0.06612 -0.86510 D7 -3.02568 0.00081 0.00000 0.05731 0.05732 -2.96837 D8 0.00521 -0.00001 0.00000 -0.00097 -0.00097 0.00423 D9 3.10102 -0.00005 0.00000 -0.00044 -0.00045 3.10058 D10 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-0.00166 -0.00165 0.01065 D29 3.13711 0.00003 0.00000 0.00115 0.00116 3.13826 D30 0.87250 0.00093 0.00000 0.06285 0.06286 0.93535 D31 2.99333 -0.00011 0.00000 0.04769 0.04769 3.04101 D32 -1.17646 0.00043 0.00000 0.05451 0.05451 -1.12195 D33 3.01004 0.00056 0.00000 0.05707 0.05706 3.06710 D34 -1.15232 -0.00048 0.00000 0.04190 0.04190 -1.11042 D35 0.96108 0.00005 0.00000 0.04873 0.04872 1.00980 D36 -1.18431 0.00053 0.00000 0.05554 0.05554 -1.12877 D37 0.93652 -0.00051 0.00000 0.04037 0.04037 0.97689 D38 3.04991 0.00002 0.00000 0.04719 0.04719 3.09711 D39 -1.03206 -0.00046 0.00000 -0.02183 -0.02181 -1.05386 D40 1.09632 -0.00035 0.00000 -0.02775 -0.02772 1.06860 D41 -3.12307 -0.00051 0.00000 -0.02686 -0.02685 3.13326 D42 3.13207 0.00007 0.00000 -0.00968 -0.00969 3.12237 D43 -1.02274 0.00019 0.00000 -0.01560 -0.01561 -1.03835 D44 1.04105 0.00002 0.00000 -0.01471 -0.01474 1.02631 D45 1.02708 0.00015 0.00000 -0.01274 -0.01275 1.01434 D46 -3.12773 0.00027 0.00000 -0.01866 -0.01866 3.13680 D47 -1.06393 0.00010 0.00000 -0.01778 -0.01779 -1.08172 D48 -0.02767 0.00001 0.00000 0.02481 0.02483 -0.00285 D49 3.13598 -0.00004 0.00000 0.02170 0.02172 -3.12549 D50 2.05570 0.00024 0.00000 0.02613 0.02613 2.08182 D51 -1.06384 0.00019 0.00000 0.02302 0.02302 -1.04082 D52 -2.12230 0.00021 0.00000 0.02590 0.02589 -2.09641 D53 1.04135 0.00017 0.00000 0.02280 0.02278 1.06413 D54 0.99845 -0.00041 0.00000 0.00090 0.00090 0.99935 D55 3.09590 -0.00051 0.00000 -0.00089 -0.00089 3.09501 D56 -1.09186 -0.00075 0.00000 -0.00516 -0.00516 -1.09702 D57 -1.13980 0.00071 0.00000 0.01421 0.01421 -1.12559 D58 0.95765 0.00061 0.00000 0.01242 0.01242 0.97007 D59 3.05308 0.00037 0.00000 0.00815 0.00815 3.06123 D60 3.07725 0.00021 0.00000 0.00903 0.00903 3.08629 D61 -1.10848 0.00011 0.00000 0.00725 0.00724 -1.10124 D62 0.98694 -0.00014 0.00000 0.00297 0.00297 0.98992 D63 2.35729 0.00009 0.00000 0.02566 0.02566 2.38295 D64 -0.80915 0.00027 0.00000 0.03902 0.03901 -0.77014 D65 -1.77988 0.00018 0.00000 0.02011 0.02012 -1.75976 D66 1.33686 0.00037 0.00000 0.03347 0.03347 1.37033 D67 0.29621 0.00018 0.00000 0.02346 0.02347 0.31968 D68 -2.87023 0.00036 0.00000 0.03682 0.03681 -2.83342 D69 -0.01258 -0.00002 0.00000 -0.00062 -0.00062 -0.01320 D70 -3.13605 -0.00007 0.00000 -0.00365 -0.00366 -3.13971 D71 3.09954 0.00008 0.00000 0.00428 0.00428 3.10383 D72 -0.02393 0.00003 0.00000 0.00124 0.00125 -0.02268 D73 2.86340 0.00000 0.00000 0.00117 0.00118 2.86458 D74 -0.28177 0.00004 0.00000 0.00330 0.00330 -0.27847 D75 -0.29723 0.00006 0.00000 0.00439 0.00439 -0.29283 D76 2.84078 0.00010 0.00000 0.00652 0.00652 2.84730 D77 3.12547 0.00006 0.00000 0.00295 0.00295 3.12842 D78 -0.03851 0.00014 0.00000 0.00654 0.00654 -0.03196 D79 -0.01258 0.00002 0.00000 0.00085 0.00085 -0.01173 D80 3.10664 0.00010 0.00000 0.00444 0.00444 3.11108 D81 -3.12851 -0.00007 0.00000 -0.00326 -0.00326 -3.13177 D82 0.00633 -0.00010 0.00000 -0.00467 -0.00467 0.00165 D83 0.00959 -0.00003 0.00000 -0.00119 -0.00119 0.00840 D84 -3.13876 -0.00006 0.00000 -0.00261 -0.00261 -3.14137 D85 0.00632 0.00001 0.00000 0.00049 0.00049 0.00681 D86 3.13751 0.00004 0.00000 0.00153 0.00152 3.13904 D87 -3.11312 -0.00008 0.00000 -0.00312 -0.00312 -3.11624 D88 0.01807 -0.00005 0.00000 -0.00208 -0.00208 0.01599 D89 3.14154 -0.00003 0.00000 -0.00138 -0.00137 3.14017 D90 0.00307 -0.00003 0.00000 -0.00151 -0.00150 0.00157 D91 0.01026 -0.00005 0.00000 -0.00235 -0.00236 0.00790 D92 -3.12821 -0.00005 0.00000 -0.00248 -0.00249 -3.13069 D93 3.13871 0.00002 0.00000 0.00103 0.00103 3.13974 D94 -0.00064 0.00006 0.00000 0.00275 0.00275 0.00212 D95 -0.00602 0.00003 0.00000 0.00117 0.00116 -0.00485 D96 3.13783 0.00006 0.00000 0.00288 0.00289 3.14071 D97 -0.00040 0.00001 0.00000 0.00019 0.00019 -0.00021 D98 -3.13516 0.00003 0.00000 0.00159 0.00159 -3.13358 D99 3.13893 -0.00003 0.00000 -0.00153 -0.00153 3.13740 D100 0.00416 -0.00000 0.00000 -0.00013 -0.00013 0.00403 D101 -3.12235 -0.00005 0.00000 -0.00269 -0.00269 -3.12504 D102 0.01142 0.00012 0.00000 0.00474 0.00475 0.01617 D103 -0.00162 -0.00000 0.00000 0.00026 0.00026 -0.00136 D104 3.13215 0.00017 0.00000 0.00769 0.00770 3.13985 D105 -0.01664 0.00010 0.00000 0.00458 0.00457 -0.01207 D106 3.12095 0.00006 0.00000 0.00266 0.00266 3.12361 D107 -3.13681 0.00004 0.00000 0.00149 0.00149 -3.13532 D108 0.00078 -0.00000 0.00000 -0.00043 -0.00042 0.00036 D109 -3.14034 -0.00002 0.00000 -0.00103 -0.00103 -3.14137 D110 0.00138 0.00000 0.00000 -0.00001 -0.00001 0.00137 D111 0.00917 -0.00020 0.00000 -0.00857 -0.00856 0.00061 D112 -3.13230 -0.00017 0.00000 -0.00755 -0.00754 -3.13984 D113 3.14153 0.00003 0.00000 0.00092 0.00092 -3.14073 D114 -0.00173 0.00004 0.00000 0.00180 0.00180 0.00007 D115 -0.00019 -0.00000 0.00000 -0.00010 -0.00010 -0.00029 D116 3.13974 0.00002 0.00000 0.00078 0.00078 3.14051 D117 -0.00068 -0.00000 0.00000 -0.00005 -0.00005 -0.00073 D118 -3.14108 -0.00002 0.00000 -0.00064 -0.00064 3.14147 D119 -3.14057 -0.00002 0.00000 -0.00095 -0.00095 -3.14152 D120 0.00221 -0.00004 0.00000 -0.00153 -0.00153 0.00068 D121 3.13804 -0.00004 0.00000 -0.00156 -0.00157 3.13648 D122 0.00038 0.00000 0.00000 0.00033 0.00032 0.00070 D123 -0.00471 -0.00002 0.00000 -0.00100 -0.00100 -0.00571 D124 3.14081 0.00002 0.00000 0.00089 0.00089 -3.14148 Item Value Threshold Converged? Maximum Force 0.004803 0.000002 NO RMS Force 0.000732 0.000001 NO Maximum Displacement 0.218908 0.000006 NO RMS Displacement 0.054672 0.000004 NO Predicted change in Energy=-4.349290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.987276 7.926670 6.675106 2 9 0 -1.974419 10.862623 2.817725 3 9 0 2.379590 9.353186 -0.032066 4 8 0 1.044493 8.388980 4.476108 5 7 0 1.101008 11.161520 5.111229 6 7 0 2.093596 10.885706 5.982880 7 7 0 2.720460 12.535135 4.576375 8 7 0 -0.497761 7.382350 6.475550 9 7 0 3.810702 4.306050 11.961202 10 6 0 3.039969 11.734274 5.624653 11 6 0 1.493719 12.143417 4.280296 12 6 0 -0.128118 10.404173 5.127478 13 6 0 -0.077932 9.174223 4.181116 14 6 0 -1.379707 8.329014 4.364097 15 6 0 -1.391968 7.114152 3.429664 16 6 0 -1.493419 7.869477 5.790033 17 6 0 -2.194839 7.246181 8.032949 18 6 0 -0.870117 7.028587 7.753783 19 6 0 3.012928 4.768168 11.253186 20 6 0 0.127704 6.456721 8.667151 21 6 0 -0.105810 6.389138 10.048467 22 6 0 0.834424 5.834141 10.899516 23 6 0 2.039121 5.340127 10.378381 24 6 0 2.288354 5.411021 9.001307 25 6 0 1.338459 5.964981 8.158860 26 6 0 0.060830 9.645583 2.737834 27 6 0 1.171791 9.276500 1.978286 28 6 0 1.300534 9.725233 0.672887 29 6 0 0.356135 10.543740 0.073280 30 6 0 -0.755534 10.920647 0.818540 31 6 0 -0.882257 10.469949 2.122009 32 1 0 3.989529 11.779675 6.141526 33 1 0 0.860764 12.537083 3.497068 34 1 0 0.865953 7.967310 5.336890 35 1 0 -2.238361 8.966587 4.136441 36 1 0 -2.740371 7.027406 8.939872 37 1 0 -1.023221 6.789079 10.467885 38 1 0 0.646892 5.787938 11.966923 39 1 0 3.220986 5.029289 8.599369 40 1 0 1.525044 6.014563 7.091913 41 1 0 1.929648 8.639136 2.416292 42 1 0 0.491409 10.875779 -0.949989 43 1 0 -1.526497 11.559467 0.402064 44 1 0 -0.956270 11.060576 4.855665 45 1 0 -0.272874 10.070730 6.156574 46 1 0 -0.509363 6.494885 3.605756 47 1 0 -2.285233 6.509257 3.603639 48 1 0 -1.392054 7.432584 2.384197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.952281 0.000000 3 F 8.707718 5.418220 0.000000 4 O 4.615678 4.240634 4.799564 0.000000 5 N 5.442797 3.848084 5.599851 2.844917 0.000000 6 N 5.920332 5.154365 6.213693 3.099132 1.349474 7 N 7.630260 5.285077 5.610590 4.473200 2.189865 8 N 2.556129 5.260466 7.383252 2.718385 4.324298 9 N 9.341532 12.651461 13.090461 8.963753 10.062905 10 C 7.206177 5.812289 6.172856 4.061043 2.085958 11 C 6.602680 3.975868 5.212162 3.786284 1.344914 12 C 4.087537 2.992317 5.832158 2.420806 1.443811 13 C 4.029970 2.882046 4.880814 1.401237 2.490855 14 C 2.843751 3.027230 5.874308 2.427527 3.838651 15 C 3.706492 3.842494 5.587621 2.942205 5.042200 16 C 1.737307 4.245574 7.148317 2.904699 4.246101 17 C 1.713114 6.350259 9.508383 4.944732 5.893126 18 C 2.540169 6.346966 8.751217 4.032314 5.286734 19 C 8.181528 11.540061 12.197558 7.931822 9.069400 20 C 3.978956 7.618837 9.441233 4.705206 5.977209 21 C 4.695361 8.705596 10.797220 6.031066 6.971970 22 C 6.068749 9.924242 11.587524 6.916032 7.871232 23 C 6.757893 10.186755 11.162347 6.717263 7.906426 24 C 6.290626 9.280511 9.856512 5.558134 7.043489 25 C 4.976116 7.968047 8.924974 4.418693 6.028968 26 C 5.267611 2.372722 3.624154 2.359712 3.002172 27 C 6.417164 3.622027 2.346524 2.653867 3.656999 28 C 7.592548 4.076678 1.341544 4.039260 4.669219 29 C 7.849303 3.614575 2.350082 4.949921 5.130050 30 C 6.945785 2.342176 3.606864 4.798670 4.683155 31 C 5.624061 1.353156 4.065323 3.685726 3.653360 32 H 7.987876 6.888927 6.825906 4.789955 3.128447 33 H 6.794354 3.362080 4.989872 4.266033 2.134340 34 H 4.079197 4.774594 5.747821 0.975002 3.210787 35 H 2.843786 2.324571 6.233088 3.350542 4.113311 36 H 2.449246 7.264727 10.588623 6.008683 6.819501 37 H 4.420046 8.719145 11.331494 6.537317 7.233558 38 H 6.766438 10.785709 12.636811 7.939510 8.722508 39 H 7.116187 9.718406 9.690495 5.746818 7.366524 40 H 4.918426 7.349735 7.913769 3.565280 5.531192 41 H 6.543795 4.510741 2.589744 2.255863 3.783087 42 H 8.884850 4.502905 2.593473 5.994381 6.098493 43 H 7.394738 2.553751 4.507068 5.767132 5.407252 44 H 4.154120 2.286703 6.158983 3.359247 2.075547 45 H 3.497692 3.830178 6.771241 2.718034 2.042088 46 H 4.196543 4.673812 5.454327 2.599918 5.161126 47 H 3.454827 4.434644 6.562535 3.921943 5.948362 48 H 4.604427 3.506032 4.873637 3.350752 5.249478 6 7 8 9 10 6 N 0.000000 7 N 2.256508 0.000000 8 N 4.385356 6.365139 0.000000 9 N 9.054318 11.110451 7.623573 0.000000 10 C 1.320612 1.357332 5.672636 9.794100 0.000000 11 C 2.200109 1.321363 5.608287 11.215572 2.089398 12 C 2.428909 3.599876 3.329466 9.970015 3.471762 13 C 3.300160 4.391236 2.941342 9.967464 4.284736 14 C 4.606622 5.877745 2.476335 10.041942 5.719994 15 C 5.735214 6.900294 3.185743 10.379805 6.767981 16 C 4.690575 6.402976 1.303288 8.883414 5.959498 17 C 5.986618 8.005066 2.307403 7.755132 7.303840 18 C 5.176587 7.301385 1.377562 6.857453 6.478075 19 C 8.126842 10.246517 6.479559 1.162448 8.955878 20 C 5.539490 7.771997 2.459900 5.388937 6.752085 21 C 6.448683 8.700854 3.729053 4.830826 7.618172 22 C 7.160805 9.404390 4.872694 3.510053 8.215849 23 C 7.076499 9.267989 5.083162 2.590973 8.030239 24 C 6.254679 8.397602 4.245942 3.507062 7.207652 25 C 5.433107 7.609930 2.866037 4.829270 6.527027 26 C 4.024967 4.336286 4.405084 11.297906 4.644526 27 C 4.413167 4.446026 5.157576 11.459837 4.777733 28 C 5.492874 5.014874 6.511057 12.770848 5.619774 29 C 6.169204 5.462010 7.191146 13.862378 6.279974 30 C 5.898234 5.367535 6.677406 13.739080 6.177908 31 C 4.892328 4.823740 5.351114 12.523069 5.408409 32 H 2.102121 2.151964 6.291566 9.473948 1.082073 33 H 3.228960 2.150204 6.106407 12.169372 3.149612 34 H 3.231322 4.988246 1.870411 8.121446 4.358804 35 H 5.085096 6.125192 3.318272 10.933374 6.142934 36 H 6.855473 8.899205 3.350846 7.710433 8.158285 37 H 6.827310 9.041138 4.070236 5.635800 8.026292 38 H 7.993057 10.219811 5.831600 3.493669 9.017213 39 H 6.512652 8.530692 4.886367 3.488949 7.337474 40 H 5.028045 7.090472 2.518429 5.643866 6.096141 41 H 4.218353 4.524395 4.893812 10.649851 4.594156 42 H 7.115600 6.185696 8.265660 14.861962 7.103385 43 H 6.686144 6.034355 7.442704 14.653035 6.939640 44 H 3.256206 3.971230 4.045195 10.901207 4.124941 45 H 2.508891 4.186928 2.716561 9.143350 3.745030 46 H 5.630757 6.917982 3.003906 9.657508 6.642658 47 H 6.632363 7.893946 3.493598 10.576551 7.729365 48 H 6.084761 6.910458 4.188252 11.338559 6.974805 11 12 13 14 15 11 C 0.000000 12 C 2.524488 0.000000 13 C 3.360957 1.552706 0.000000 14 C 4.776324 2.540769 1.562844 0.000000 15 C 5.860399 3.912049 2.556416 1.532712 0.000000 16 C 5.428523 2.954270 2.508900 1.502464 2.480352 17 C 7.188239 4.762983 4.799506 3.911194 4.674640 18 C 6.619238 4.340809 4.242082 3.666164 4.356334 19 C 10.262723 8.896911 8.887120 8.912598 9.279775 20 C 7.310882 5.308211 5.248963 4.928898 5.492985 21 C 8.303133 6.351153 6.494867 6.139869 6.781475 22 C 9.168190 7.424830 7.558138 7.337470 7.898983 23 C 9.152533 7.610090 7.588696 7.536143 7.950107 24 C 8.261026 6.765904 6.557076 6.593411 6.891199 25 C 7.296605 5.571943 5.303570 5.232333 5.580423 26 C 3.266731 2.514270 1.524630 2.540321 2.999566 27 C 3.690813 3.588707 2.534704 3.619388 3.654464 28 C 4.347222 4.727091 3.809389 4.770551 4.654797 29 C 4.642419 5.079262 4.351816 5.131206 5.107177 30 C 4.305585 4.384899 3.849163 4.435891 4.659659 31 C 3.619939 3.099337 2.562375 3.139748 3.637464 32 H 3.134574 4.458174 5.213043 6.625331 7.621142 33 H 1.081227 2.861019 3.557794 4.845544 5.872608 34 H 4.353200 2.640139 1.919212 2.473893 3.076296 35 H 4.903200 2.738966 2.170844 1.093441 2.155790 36 H 8.112504 5.723702 5.860305 4.948061 5.673456 37 H 8.560968 6.510765 6.790137 6.305134 7.055367 38 H 10.009669 8.287839 8.521214 8.268442 8.876969 39 H 8.499921 7.222181 6.898137 7.070508 7.235457 40 H 6.743072 5.085334 4.585382 4.608171 4.809378 41 H 3.993061 3.834095 2.726041 3.852525 3.792839 42 H 5.474250 6.127139 5.435777 6.182766 6.072752 43 H 4.950089 5.061591 4.697761 5.114204 5.380083 44 H 2.739716 1.091138 2.187424 2.807555 4.218717 45 H 3.307159 1.091411 2.178110 2.733427 4.174896 46 H 6.031025 4.212306 2.774171 2.167167 1.092470 47 H 6.817779 4.705911 3.508234 2.170205 1.092743 48 H 5.840789 4.237152 2.826506 2.173417 1.092887 16 17 18 19 20 16 C 0.000000 17 C 2.431288 0.000000 18 C 2.225289 1.371192 0.000000 19 C 7.731191 6.605400 5.695029 0.000000 20 C 3.591897 2.533705 1.468645 4.226501 0.000000 21 C 4.717110 3.026694 2.501727 3.715564 1.402545 22 C 5.972291 4.403124 3.771976 2.450971 2.422914 23 C 6.318970 5.201972 4.266507 1.428537 2.797965 24 C 5.536975 4.940096 3.761486 2.451372 2.423543 25 C 4.154272 3.760521 2.484583 3.716323 1.402175 26 C 3.858259 6.235656 5.733678 10.247696 6.732763 27 C 4.859267 7.219095 6.525248 10.475620 7.333634 28 C 6.118430 8.516680 7.881796 11.808789 8.715902 29 C 6.576762 8.985416 8.535228 12.861029 9.518956 30 C 5.879613 8.223198 7.953543 12.686060 9.072344 31 C 4.537662 6.859647 6.599999 11.448194 7.743700 32 H 6.743583 7.897876 6.984867 8.731784 7.044594 33 H 5.708451 7.609505 7.173499 11.186832 8.014857 34 H 2.404484 4.142126 3.120338 7.060210 3.730620 35 H 2.119660 4.259632 4.325864 9.790343 5.694297 36 H 3.490768 1.080730 2.214646 6.599698 2.936990 37 H 4.823966 2.740537 2.728948 4.581623 2.162807 38 H 6.860591 5.067352 4.646620 2.673477 3.406659 39 H 6.179372 5.879336 4.631343 2.674737 3.407426 40 H 3.774482 4.029883 2.683862 4.591676 2.151613 41 H 4.867431 7.106233 6.238699 9.708171 6.861718 42 H 7.642335 10.054008 9.613027 13.877263 10.590077 43 H 6.530493 8.790991 8.660686 13.582156 9.853226 44 H 3.368187 5.116521 4.966230 9.812094 6.074364 45 H 2.543540 3.897795 3.487464 8.055377 4.418655 46 H 2.762053 4.796386 4.197751 8.594840 5.101473 47 H 2.693973 4.491104 4.415422 9.466650 5.609294 48 H 3.435239 5.708555 5.409998 10.254849 6.537391 21 22 23 24 25 21 C 0.000000 22 C 1.384322 0.000000 23 C 2.410394 1.402471 0.000000 24 C 2.790212 2.428197 1.401241 0.000000 25 C 2.415872 2.789689 2.409905 1.385240 0.000000 26 C 8.004846 9.040939 8.990470 7.881908 6.675829 27 C 8.665850 9.568281 9.317129 8.093916 7.013803 28 C 10.050315 10.951794 10.675733 9.431373 8.377394 29 C 10.815659 11.815941 11.666411 10.477974 9.343800 30 C 10.302828 11.402920 11.416780 10.323706 9.100754 31 C 8.949001 10.073844 10.149739 9.108802 7.853018 32 H 7.816257 8.242725 7.951277 7.185548 6.701379 33 H 9.036168 9.986308 10.026822 9.116766 8.071742 34 H 5.062994 5.957702 5.804743 4.688901 3.492291 35 H 6.792869 8.061849 8.391060 7.536586 6.163046 36 H 2.928699 4.247734 5.268753 5.282476 4.286674 37 H 1.085129 2.132852 3.389013 3.875103 3.404154 38 H 2.146736 1.084740 2.159236 3.410475 3.874397 39 H 3.875132 3.410886 2.158312 1.084931 2.147900 40 H 3.397235 3.873932 3.394114 2.143056 1.084273 41 H 8.213141 9.001811 8.619183 7.342467 6.362209 42 H 11.893387 12.882024 12.703182 11.494385 10.382898 43 H 11.036474 12.188101 12.284980 11.238481 9.983693 44 H 7.036391 8.188427 8.496840 7.722137 6.491684 45 H 5.359931 6.455253 6.748895 6.030363 4.843833 46 H 6.456204 7.445891 7.327803 6.173650 4.942267 47 H 6.804420 7.963534 8.121825 7.159515 5.846146 48 H 7.841189 8.945551 8.947532 7.836981 6.554105 26 27 28 29 30 26 C 0.000000 27 C 1.395482 0.000000 28 C 2.409817 1.386363 0.000000 29 C 2.827321 2.429040 1.386135 0.000000 30 C 2.444571 2.786182 2.382781 1.390425 0.000000 31 C 1.395791 2.379935 2.723809 2.395069 1.384998 32 H 5.619087 5.615879 6.430974 7.180020 7.182459 33 H 3.094689 3.610379 4.009476 3.993794 3.521334 34 H 3.196860 3.617698 5.003207 5.882474 5.636214 35 H 2.775503 4.047569 5.009544 5.072288 4.126208 36 H 7.291560 8.296211 9.589068 10.028430 9.222415 37 H 8.311947 9.114748 10.486316 11.137680 10.500065 38 H 10.020029 10.593322 11.978514 12.812531 12.353054 39 H 8.102736 8.128760 9.411117 10.550390 10.538600 40 H 5.855445 6.075706 7.417774 8.434513 8.284075 41 H 2.146813 1.082788 2.148220 3.404873 3.868889 42 H 3.911371 3.405203 2.147596 1.084264 2.164388 43 H 3.411507 3.870035 3.380808 2.164279 1.084402 44 H 2.742609 3.998860 4.936795 4.986055 4.044534 45 H 3.461198 4.491765 5.715401 6.133992 5.426778 46 H 3.317425 3.634875 4.723621 5.442490 5.236081 47 H 4.011256 4.717035 5.638221 5.976397 5.436646 48 H 2.670823 3.184036 3.928721 4.251564 3.875954 31 32 33 34 35 31 C 0.000000 32 H 6.450286 0.000000 33 H 3.033471 4.166052 0.000000 34 H 4.433385 4.993825 4.926235 0.000000 35 H 2.856055 7.121829 4.770934 3.475111 0.000000 36 H 7.860467 8.700939 8.541008 5.183673 5.204363 37 H 9.122627 8.291628 9.229368 5.593238 6.804799 38 H 11.008263 9.000521 10.832135 6.982477 8.930003 39 H 9.401785 7.224912 9.379290 4.982159 8.076169 40 H 7.095457 6.341406 7.477128 2.706978 5.622498 41 H 3.368277 5.289940 4.183848 3.180046 4.520889 42 H 3.389517 7.958860 4.761582 6.937170 6.080166 43 H 2.135487 7.963444 4.029118 6.555907 4.601668 44 H 2.797712 5.160569 2.706931 3.622205 2.558482 45 H 4.099809 4.592254 3.800132 2.528474 3.027079 46 H 4.259306 7.389125 6.196549 2.656380 3.062739 47 H 4.455407 8.578509 6.800246 3.880729 2.514865 48 H 3.090990 7.872493 5.689426 3.755386 2.477853 36 37 38 39 40 36 H 0.000000 37 H 2.310893 0.000000 38 H 4.708807 2.457372 0.000000 39 H 6.296522 4.959990 4.306034 0.000000 40 H 4.757580 4.300083 4.958652 2.473743 0.000000 41 H 8.183144 8.773272 10.049346 7.275231 5.377130 42 H 11.093409 12.221418 13.883693 11.524854 9.453677 43 H 9.742035 11.150365 13.106492 11.505547 9.209340 44 H 6.010841 7.053168 8.996712 8.236577 6.051443 45 H 4.805945 5.469886 7.276567 6.602304 4.534298 46 H 5.806357 6.887628 8.470290 6.403096 4.064827 47 H 5.380615 6.984902 8.891692 7.580638 5.189508 48 H 6.705148 8.117644 9.934324 8.104586 5.716890 41 42 43 44 45 41 H 0.000000 42 H 4.289866 0.000000 43 H 4.952816 2.523375 0.000000 44 H 4.488033 5.986280 4.517590 0.000000 45 H 4.570588 7.192737 6.074726 1.771776 0.000000 46 H 3.458527 6.399108 6.078503 4.754738 4.398780 47 H 4.869435 6.892879 6.027470 4.903898 4.821945 48 H 3.534190 5.149739 4.580185 4.411392 4.737425 46 47 48 46 H 0.000000 47 H 1.775930 0.000000 48 H 1.775001 1.771254 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306837 0.0731813 0.0659949 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.8664961581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.044827 -0.016535 0.021479 Rot= 0.999999 0.000653 0.000480 -0.000859 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1324 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2783 362. Error on total polarization charges = 0.01056 SCF Done: E(RPBE1PBE) = -1793.75135680 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001041655 -0.000498361 -0.000527726 2 9 0.000058710 -0.000617345 -0.000221332 3 9 0.000866444 -0.000313966 -0.000468428 4 8 0.002842213 0.002605346 -0.003565373 5 7 0.002773548 0.000770156 0.001080891 6 7 -0.000440394 -0.001348947 0.001249259 7 7 0.000749067 0.001451788 -0.000634497 8 7 -0.001115152 -0.001136161 0.001337304 9 7 -0.000137478 -0.000202468 0.000204940 10 6 -0.002537225 -0.000135132 -0.001614437 11 6 -0.000041974 -0.000505510 0.000520347 12 6 -0.000361387 -0.000145605 -0.000457884 13 6 -0.000258349 0.000173011 0.000059443 14 6 0.000586057 -0.000010740 -0.000574848 15 6 -0.000259200 -0.000006194 -0.000114037 16 6 -0.002791917 0.001236459 0.000121283 17 6 0.000495953 0.000045772 -0.000221527 18 6 0.000194721 -0.000317481 0.000946440 19 6 0.000463195 0.000327296 -0.000322081 20 6 0.000189396 -0.000102530 -0.000023270 21 6 -0.000123751 0.000100404 -0.000296203 22 6 0.000436216 -0.000224813 0.000058842 23 6 -0.000590970 0.000017356 0.000136058 24 6 0.000357724 -0.000213471 0.000242845 25 6 -0.000472478 0.000292068 0.000114179 26 6 0.000010207 -0.000462010 0.000343047 27 6 -0.000094785 -0.000190588 0.000116959 28 6 -0.001299471 0.000471968 0.000896070 29 6 0.000494993 -0.000161291 -0.000328443 30 6 -0.000081032 -0.000020448 0.000111590 31 6 -0.000607101 0.000069881 0.000293682 32 1 -0.000229001 -0.000066363 -0.000095718 33 1 0.000327412 0.000277099 0.000059874 34 1 -0.000648144 -0.001511421 0.001975538 35 1 -0.000138577 0.000150241 -0.000148423 36 1 -0.000007924 0.000058401 -0.000116827 37 1 0.000023923 -0.000055860 -0.000021819 38 1 0.000001029 0.000001446 -0.000087779 39 1 -0.000105070 0.000027270 0.000037578 40 1 0.000088929 -0.000168665 0.000062071 41 1 0.000077715 -0.000082271 0.000037297 42 1 -0.000130128 0.000041818 0.000047959 43 1 0.000034292 0.000005116 -0.000052517 44 1 0.000386280 0.000322989 0.000001203 45 1 0.000185263 0.000096350 -0.000216269 46 1 -0.000071822 0.000002126 -0.000002309 47 1 -0.000099562 -0.000091980 -0.000016001 48 1 -0.000042049 0.000045257 0.000073049 ------------------------------------------------------------------- Cartesian Forces: Max 0.003565373 RMS 0.000772038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003121232 RMS 0.000632861 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= -2.31D-04 DEPred=-4.35D-04 R= 5.30D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 5.0454D-01 6.7602D-01 Trust test= 5.30D-01 RLast= 2.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00221 0.00257 0.00333 0.00499 0.00748 Eigenvalues --- 0.01088 0.01177 0.01286 0.01377 0.01488 Eigenvalues --- 0.01694 0.01710 0.01721 0.01727 0.01802 Eigenvalues --- 0.02008 0.02075 0.02081 0.02141 0.02149 Eigenvalues --- 0.02169 0.02182 0.02183 0.02187 0.02211 Eigenvalues --- 0.02213 0.02219 0.02226 0.02239 0.02242 Eigenvalues --- 0.02254 0.02265 0.02268 0.02279 0.02358 Eigenvalues --- 0.02472 0.02522 0.02557 0.04220 0.04405 Eigenvalues --- 0.04661 0.05170 0.05392 0.05584 0.05627 Eigenvalues --- 0.05837 0.06603 0.07231 0.09541 0.12723 Eigenvalues --- 0.15383 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16384 Eigenvalues --- 0.17268 0.17533 0.18745 0.21984 0.22103 Eigenvalues --- 0.22367 0.22856 0.23427 0.23525 0.23662 Eigenvalues --- 0.23820 0.24398 0.24526 0.24716 0.24990 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26067 0.27384 0.29169 0.29407 Eigenvalues --- 0.30633 0.31289 0.33242 0.34053 0.34400 Eigenvalues --- 0.34487 0.34512 0.34555 0.34573 0.34996 Eigenvalues --- 0.35333 0.35419 0.35433 0.35454 0.35483 Eigenvalues --- 0.35506 0.35657 0.35817 0.35853 0.35936 Eigenvalues --- 0.36168 0.38884 0.41011 0.41708 0.42457 Eigenvalues --- 0.42960 0.43173 0.44902 0.45503 0.45796 Eigenvalues --- 0.46739 0.46759 0.47003 0.47084 0.47614 Eigenvalues --- 0.47801 0.48129 0.48234 0.49095 0.51909 Eigenvalues --- 0.52472 0.53941 0.54470 0.56794 0.59227 Eigenvalues --- 0.62092 0.64096 1.26519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.73534192D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.96142 0.03858 Iteration 1 RMS(Cart)= 0.06515815 RMS(Int)= 0.00074758 Iteration 2 RMS(Cart)= 0.00131415 RMS(Int)= 0.00000916 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28303 -0.00106 0.00007 -0.00313 -0.00306 3.27998 R2 3.23732 0.00015 0.00011 -0.00144 -0.00133 3.23598 R3 2.55709 -0.00034 0.00013 -0.00236 -0.00223 2.55487 R4 2.53515 0.00103 -0.00024 0.00468 0.00444 2.53959 R5 2.64795 0.00081 -0.00022 0.00436 0.00414 2.65210 R6 1.84249 0.00252 -0.00011 0.00475 0.00464 1.84713 R7 2.55014 -0.00121 -0.00011 0.00023 0.00011 2.55025 R8 2.54152 0.00024 0.00021 -0.00283 -0.00262 2.53890 R9 2.72841 0.00074 -0.00024 0.00476 0.00452 2.73293 R10 2.49560 0.00001 -0.00002 0.00033 0.00031 2.49591 R11 2.56498 -0.00001 -0.00003 0.00044 0.00041 2.56539 R12 2.49701 -0.00081 -0.00030 0.00361 0.00331 2.50033 R13 2.46286 0.00134 -0.00006 0.00223 0.00218 2.46503 R14 2.60321 0.00035 -0.00004 0.00110 0.00106 2.60427 R15 2.19671 0.00011 -0.00005 0.00083 0.00078 2.19748 R16 2.04482 -0.00025 -0.00005 0.00032 0.00027 2.04509 R17 2.04322 -0.00013 0.00001 -0.00047 -0.00045 2.04277 R18 2.93419 0.00047 0.00002 0.00091 0.00093 2.93512 R19 2.06195 -0.00010 0.00008 -0.00131 -0.00123 2.06072 R20 2.06247 -0.00026 0.00004 -0.00107 -0.00104 2.06143 R21 2.95335 0.00221 0.00014 0.00350 0.00364 2.95699 R22 2.88113 -0.00118 -0.00009 -0.00127 -0.00136 2.87977 R23 2.89641 0.00008 0.00000 0.00017 0.00017 2.89658 R24 2.83925 0.00197 0.00002 0.00370 0.00373 2.84297 R25 2.06630 0.00023 0.00006 -0.00051 -0.00044 2.06586 R26 2.06447 -0.00006 -0.00003 0.00026 0.00024 2.06471 R27 2.06499 0.00013 0.00004 -0.00036 -0.00032 2.06467 R28 2.06526 -0.00006 -0.00001 -0.00003 -0.00004 2.06522 R29 2.59118 -0.00059 -0.00002 -0.00054 -0.00057 2.59061 R30 2.04228 -0.00011 -0.00003 0.00024 0.00021 2.04250 R31 2.77534 0.00024 0.00002 0.00011 0.00013 2.77547 R32 2.69954 0.00010 0.00010 -0.00128 -0.00118 2.69836 R33 2.65043 -0.00013 -0.00010 0.00127 0.00117 2.65159 R34 2.64973 -0.00018 -0.00012 0.00149 0.00137 2.65109 R35 2.61599 0.00027 0.00001 0.00015 0.00017 2.61615 R36 2.05060 -0.00005 0.00003 -0.00051 -0.00048 2.05011 R37 2.65029 -0.00036 -0.00010 0.00095 0.00085 2.65113 R38 2.04986 -0.00009 0.00000 -0.00023 -0.00022 2.04964 R39 2.64796 -0.00020 -0.00008 0.00094 0.00085 2.64882 R40 2.61772 0.00030 0.00003 0.00003 0.00006 2.61778 R41 2.05022 -0.00011 -0.00001 -0.00011 -0.00012 2.05011 R42 2.04898 -0.00005 0.00000 -0.00011 -0.00011 2.04887 R43 2.63708 -0.00040 -0.00006 0.00028 0.00022 2.63730 R44 2.63766 -0.00008 -0.00001 0.00002 0.00002 2.63768 R45 2.61985 -0.00027 0.00001 -0.00053 -0.00052 2.61932 R46 2.04617 0.00012 0.00001 0.00012 0.00013 2.04630 R47 2.61942 -0.00011 0.00001 -0.00028 -0.00027 2.61914 R48 2.62752 0.00023 0.00001 0.00017 0.00018 2.62770 R49 2.04896 -0.00005 -0.00001 0.00005 0.00004 2.04900 R50 2.61727 0.00007 -0.00002 0.00048 0.00046 2.61772 R51 2.04922 -0.00000 0.00001 -0.00013 -0.00012 2.04910 A1 1.56377 0.00080 -0.00003 0.00234 0.00231 1.56608 A2 1.85619 0.00007 0.00038 -0.00530 -0.00492 1.85127 A3 1.91083 0.00102 0.00012 0.00090 0.00101 1.91184 A4 2.10794 -0.00039 -0.00029 0.00342 0.00312 2.11107 A5 2.26334 -0.00062 0.00018 -0.00413 -0.00395 2.25938 A6 1.79318 -0.00186 -0.00035 -0.00009 -0.00043 1.79275 A7 1.78921 -0.00162 -0.00022 -0.00115 -0.00137 1.78784 A8 1.95794 0.00111 0.00015 0.00115 0.00130 1.95925 A9 2.00417 0.00209 0.00040 0.00020 0.00060 2.00476 A10 2.12498 -0.00111 -0.00019 -0.00042 -0.00062 2.12436 A11 2.15402 -0.00099 -0.00020 0.00020 0.00000 2.15402 A12 1.92739 0.00037 0.00006 0.00014 0.00020 1.92758 A13 2.14413 0.00022 0.00007 0.00015 0.00021 2.14433 A14 2.21163 -0.00059 -0.00013 -0.00035 -0.00048 2.21115 A15 1.96182 0.00104 0.00015 0.00086 0.00102 1.96284 A16 1.90473 -0.00060 0.00015 -0.00363 -0.00348 1.90125 A17 1.85853 -0.00044 -0.00028 0.00100 0.00072 1.85925 A18 1.92755 0.00018 -0.00011 0.00452 0.00441 1.93196 A19 1.91449 -0.00043 -0.00005 -0.00165 -0.00169 1.91280 A20 1.89443 0.00020 0.00013 -0.00134 -0.00122 1.89321 A21 1.91929 -0.00083 0.00013 -0.00193 -0.00181 1.91748 A22 1.91718 0.00226 0.00032 0.00942 0.00974 1.92692 A23 1.87511 -0.00090 -0.00030 -0.00259 -0.00288 1.87223 A24 1.90722 -0.00014 0.00017 -0.00080 -0.00064 1.90658 A25 1.91242 0.00133 -0.00004 0.00169 0.00164 1.91406 A26 1.93248 -0.00174 -0.00028 -0.00582 -0.00609 1.92638 A27 1.94330 -0.00070 -0.00005 0.00261 0.00251 1.94580 A28 1.91726 0.00312 0.00045 0.01191 0.01235 1.92960 A29 1.89060 -0.00099 -0.00022 -0.00533 -0.00552 1.88508 A30 1.91301 -0.00116 -0.00004 0.00142 0.00131 1.91432 A31 1.90599 0.00059 -0.00002 -0.00476 -0.00478 1.90121 A32 1.89284 -0.00088 -0.00013 -0.00629 -0.00641 1.88643 A33 1.92257 0.00005 -0.00015 0.00244 0.00230 1.92487 A34 1.92649 0.00006 0.00016 -0.00217 -0.00201 1.92447 A35 1.93078 -0.00011 -0.00004 0.00011 0.00007 1.93085 A36 1.89755 -0.00004 0.00005 -0.00081 -0.00076 1.89679 A37 1.89591 0.00004 -0.00009 0.00160 0.00150 1.89741 A38 1.88970 -0.00000 0.00007 -0.00119 -0.00112 1.88858 A39 1.98367 -0.00130 -0.00007 -0.00216 -0.00227 1.98140 A40 2.13947 -0.00077 -0.00017 0.00032 0.00010 2.13956 A41 2.16000 0.00206 0.00024 0.00170 0.00189 2.16189 A42 1.92683 0.00021 0.00004 -0.00037 -0.00034 1.92649 A43 2.10838 -0.00018 0.00007 -0.00151 -0.00144 2.10694 A44 2.24772 -0.00003 -0.00012 0.00186 0.00174 2.24947 A45 1.99249 -0.00083 -0.00009 -0.00093 -0.00103 1.99146 A46 2.08681 0.00067 0.00004 0.00130 0.00134 2.08815 A47 2.20379 0.00015 0.00005 -0.00035 -0.00029 2.20350 A48 2.11548 -0.00019 0.00007 -0.00152 -0.00145 2.11402 A49 2.09183 0.00039 0.00002 0.00076 0.00078 2.09260 A50 2.07588 -0.00020 -0.00009 0.00077 0.00068 2.07656 A51 2.10797 0.00010 0.00005 -0.00046 -0.00041 2.10756 A52 2.09863 -0.00005 -0.00010 0.00141 0.00130 2.09994 A53 2.07644 -0.00005 0.00005 -0.00092 -0.00087 2.07557 A54 2.09002 0.00004 0.00009 -0.00133 -0.00123 2.08878 A55 2.09972 -0.00003 0.00011 -0.00176 -0.00164 2.09808 A56 2.09341 -0.00001 -0.00021 0.00308 0.00288 2.09628 A57 2.09328 0.00015 0.00007 -0.00063 -0.00056 2.09272 A58 2.09535 -0.00011 0.00013 -0.00219 -0.00206 2.09329 A59 2.09455 -0.00004 -0.00020 0.00282 0.00262 2.09718 A60 2.08971 0.00000 0.00015 -0.00224 -0.00209 2.08762 A61 2.09345 0.00000 -0.00020 0.00298 0.00278 2.09623 A62 2.10002 -0.00000 0.00005 -0.00074 -0.00069 2.09933 A63 2.10819 0.00010 -0.00001 0.00046 0.00045 2.10864 A64 2.08204 0.00011 -0.00012 0.00224 0.00212 2.08416 A65 2.09292 -0.00021 0.00013 -0.00271 -0.00259 2.09034 A66 2.10127 -0.00028 -0.00013 0.00126 0.00111 2.10238 A67 2.13976 -0.00007 0.00004 -0.00071 -0.00069 2.13907 A68 2.04201 0.00036 0.00009 -0.00037 -0.00030 2.04172 A69 2.09535 -0.00019 -0.00001 -0.00057 -0.00058 2.09477 A70 2.08601 0.00010 -0.00009 0.00171 0.00162 2.08762 A71 2.10183 0.00009 0.00010 -0.00114 -0.00104 2.10079 A72 2.07113 -0.00022 0.00009 -0.00193 -0.00184 2.06929 A73 2.07654 -0.00001 -0.00002 0.00030 0.00028 2.07683 A74 2.13551 0.00023 -0.00007 0.00163 0.00156 2.13706 A75 2.06342 -0.00013 0.00006 -0.00123 -0.00117 2.06225 A76 2.09910 0.00020 -0.00014 0.00271 0.00257 2.10167 A77 2.12067 -0.00007 0.00007 -0.00148 -0.00141 2.11926 A78 2.08218 -0.00004 -0.00001 0.00018 0.00017 2.08235 A79 2.12029 -0.00004 0.00008 -0.00146 -0.00138 2.11891 A80 2.08071 0.00009 -0.00007 0.00128 0.00121 2.08192 A81 2.08276 -0.00010 0.00007 -0.00134 -0.00127 2.08149 A82 2.05251 0.00032 -0.00001 0.00101 0.00099 2.05349 A83 2.14790 -0.00022 -0.00006 0.00036 0.00030 2.14820 A84 3.14641 -0.00045 -0.00026 -0.01335 -0.01361 3.13280 A85 3.13647 0.00038 0.00031 0.00976 0.01007 3.14654 D1 -0.00367 0.00023 0.00011 0.00918 0.00929 0.00562 D2 3.12748 -0.00020 -0.00035 -0.00646 -0.00680 3.12069 D3 0.00931 -0.00016 -0.00007 -0.00642 -0.00650 0.00281 D4 -3.10999 -0.00007 0.00010 -0.00529 -0.00520 -3.11518 D5 1.23455 0.00035 -0.00205 0.04638 0.04432 1.27887 D6 -0.86510 -0.00038 -0.00255 0.04263 0.04008 -0.82502 D7 -2.96837 0.00095 -0.00221 0.04580 0.04359 -2.92478 D8 0.00423 -0.00003 0.00004 -0.00202 -0.00198 0.00225 D9 3.10058 0.00004 0.00002 0.00189 0.00192 3.10249 D10 -0.00426 -0.00006 -0.00012 0.00090 0.00078 -0.00347 D11 -3.13650 0.00011 -0.00027 0.00736 0.00709 -3.12941 D12 -3.09533 -0.00015 -0.00008 -0.00374 -0.00381 -3.09914 D13 0.05561 0.00001 -0.00023 0.00273 0.00250 0.05812 D14 -1.58714 0.00034 -0.00041 0.01547 0.01505 -1.57209 D15 2.55141 -0.00018 -0.00048 0.01171 0.01122 2.56264 D16 0.50969 0.00013 -0.00056 0.01459 0.01403 0.52372 D17 1.49901 0.00048 -0.00044 0.02046 0.02001 1.51902 D18 -0.64562 -0.00004 -0.00052 0.01669 0.01618 -0.62943 D19 -2.68734 0.00027 -0.00059 0.01958 0.01899 -2.66835 D20 -0.00299 0.00011 0.00005 0.00256 0.00262 -0.00037 D21 3.13200 0.00001 0.00001 0.00017 0.00018 3.13219 D22 0.00056 -0.00014 -0.00012 -0.00206 -0.00218 -0.00162 D23 -3.13432 -0.00003 -0.00008 0.00038 0.00031 -3.13401 D24 0.00223 0.00011 0.00014 0.00062 0.00076 0.00299 D25 3.13402 -0.00006 0.00030 -0.00615 -0.00585 3.12818 D26 -0.00311 -0.00023 -0.00012 -0.00923 -0.00935 -0.01245 D27 -3.13412 0.00023 0.00035 0.00663 0.00699 -3.12713 D28 0.01065 0.00010 0.00006 0.00416 0.00422 0.01488 D29 3.13826 0.00010 -0.00004 0.00551 0.00546 -3.13946 D30 0.93535 -0.00117 -0.00242 0.00387 0.00144 0.93680 D31 3.04101 0.00102 -0.00184 0.01377 0.01193 3.05294 D32 -1.12195 -0.00038 -0.00210 0.00715 0.00505 -1.11690 D33 3.06710 -0.00108 -0.00220 0.00305 0.00086 3.06796 D34 -1.11042 0.00111 -0.00162 0.01296 0.01134 -1.09908 D35 1.00980 -0.00029 -0.00188 0.00634 0.00446 1.01426 D36 -1.12877 -0.00099 -0.00214 0.00317 0.00103 -1.12775 D37 0.97689 0.00119 -0.00156 0.01307 0.01151 0.98840 D38 3.09711 -0.00020 -0.00182 0.00645 0.00463 3.10174 D39 -1.05386 0.00039 0.00084 0.03404 0.03487 -1.01899 D40 1.06860 0.00059 0.00107 0.04568 0.04677 1.11538 D41 3.13326 0.00073 0.00104 0.04175 0.04279 -3.10713 D42 3.12237 0.00009 0.00037 0.03106 0.03142 -3.12939 D43 -1.03835 0.00028 0.00060 0.04270 0.04332 -0.99503 D44 1.02631 0.00042 0.00057 0.03877 0.03933 1.06565 D45 1.01434 -0.00037 0.00049 0.03316 0.03363 1.04796 D46 3.13680 -0.00018 0.00072 0.04480 0.04553 -3.10086 D47 -1.08172 -0.00003 0.00069 0.04087 0.04154 -1.04018 D48 -0.00285 0.00036 -0.00096 -0.03119 -0.03214 -0.03499 D49 -3.12549 0.00012 -0.00084 -0.04323 -0.04406 3.11363 D50 2.08182 -0.00042 -0.00101 -0.03407 -0.03508 2.04674 D51 -1.04082 -0.00066 -0.00089 -0.04611 -0.04700 -1.08782 D52 -2.09641 -0.00083 -0.00100 -0.03768 -0.03868 -2.13509 D53 1.06413 -0.00107 -0.00088 -0.04971 -0.05060 1.01353 D54 0.99935 0.00132 -0.00003 0.01318 0.01315 1.01249 D55 3.09501 0.00134 0.00003 0.01236 0.01239 3.10739 D56 -1.09702 0.00131 0.00020 0.00954 0.00974 -1.08729 D57 -1.12559 -0.00136 -0.00055 -0.00452 -0.00506 -1.13065 D58 0.97007 -0.00134 -0.00048 -0.00535 -0.00582 0.96425 D59 3.06123 -0.00138 -0.00031 -0.00816 -0.00847 3.05276 D60 3.08629 0.00004 -0.00035 0.00512 0.00477 3.09106 D61 -1.10124 0.00006 -0.00028 0.00429 0.00401 -1.09723 D62 0.98992 0.00003 -0.00011 0.00148 0.00136 0.99128 D63 2.38295 -0.00002 -0.00099 0.00690 0.00590 2.38885 D64 -0.77014 -0.00052 -0.00150 -0.01036 -0.01189 -0.78203 D65 -1.75976 0.00038 -0.00078 0.01888 0.01812 -1.74163 D66 1.37033 -0.00012 -0.00129 0.00162 0.00034 1.37067 D67 0.31968 -0.00010 -0.00091 0.01022 0.00933 0.32901 D68 -2.83342 -0.00060 -0.00142 -0.00704 -0.00846 -2.84188 D69 -0.01320 0.00008 0.00002 0.00280 0.00282 -0.01037 D70 -3.13971 0.00008 0.00014 0.00134 0.00148 -3.13823 D71 3.10383 -0.00002 -0.00017 0.00150 0.00133 3.10516 D72 -0.02268 -0.00002 -0.00005 0.00003 -0.00002 -0.02270 D73 2.86458 -0.00003 -0.00005 -0.00081 -0.00085 2.86373 D74 -0.27847 -0.00003 -0.00013 0.00021 0.00009 -0.27839 D75 -0.29283 -0.00003 -0.00017 0.00071 0.00054 -0.29229 D76 2.84730 -0.00004 -0.00025 0.00173 0.00148 2.84878 D77 3.12842 0.00003 -0.00011 0.00271 0.00260 3.13101 D78 -0.03196 0.00003 -0.00025 0.00453 0.00428 -0.02769 D79 -0.01173 0.00004 -0.00003 0.00170 0.00167 -0.01006 D80 3.11108 0.00003 -0.00017 0.00351 0.00334 3.11442 D81 -3.13177 -0.00003 0.00013 -0.00273 -0.00261 -3.13438 D82 0.00165 -0.00006 0.00018 -0.00447 -0.00429 -0.00263 D83 0.00840 -0.00003 0.00005 -0.00174 -0.00169 0.00671 D84 -3.14137 -0.00007 0.00010 -0.00347 -0.00337 3.13845 D85 0.00681 -0.00001 -0.00002 -0.00000 -0.00002 0.00679 D86 3.13904 -0.00002 -0.00006 0.00027 0.00021 3.13925 D87 -3.11624 -0.00000 0.00012 -0.00182 -0.00170 -3.11794 D88 0.01599 -0.00001 0.00008 -0.00155 -0.00147 0.01453 D89 3.14017 -0.00004 0.00005 -0.00198 -0.00193 3.13824 D90 0.00157 -0.00003 0.00006 -0.00169 -0.00163 -0.00006 D91 0.00790 -0.00003 0.00009 -0.00223 -0.00214 0.00577 D92 -3.13069 -0.00002 0.00010 -0.00194 -0.00184 -3.13254 D93 3.13974 0.00004 -0.00004 0.00195 0.00191 -3.14154 D94 0.00212 0.00004 -0.00011 0.00277 0.00266 0.00478 D95 -0.00485 0.00003 -0.00004 0.00166 0.00161 -0.00324 D96 3.14071 0.00003 -0.00011 0.00248 0.00237 -3.14010 D97 -0.00021 -0.00000 -0.00001 0.00007 0.00006 -0.00014 D98 -3.13358 0.00003 -0.00006 0.00179 0.00173 -3.13185 D99 3.13740 0.00000 0.00006 -0.00075 -0.00069 3.13671 D100 0.00403 0.00004 0.00001 0.00097 0.00097 0.00500 D101 -3.12504 -0.00003 0.00010 -0.00410 -0.00400 -3.12904 D102 0.01617 -0.00011 -0.00018 -0.00239 -0.00257 0.01360 D103 -0.00136 0.00019 -0.00001 0.00727 0.00726 0.00590 D104 3.13985 0.00011 -0.00030 0.00899 0.00869 -3.13464 D105 -0.01207 -0.00022 -0.00018 -0.00185 -0.00203 -0.01410 D106 3.12361 0.00008 -0.00010 0.00553 0.00541 3.12902 D107 -3.13532 -0.00044 -0.00006 -0.01352 -0.01358 3.13429 D108 0.00036 -0.00015 0.00002 -0.00614 -0.00613 -0.00577 D109 -3.14137 -0.00008 0.00004 -0.00334 -0.00330 3.13852 D110 0.00137 -0.00010 0.00000 -0.00363 -0.00363 -0.00226 D111 0.00061 -0.00000 0.00033 -0.00507 -0.00474 -0.00413 D112 -3.13984 -0.00002 0.00029 -0.00536 -0.00508 3.13827 D113 -3.14073 -0.00006 -0.00004 -0.00192 -0.00196 3.14050 D114 0.00007 0.00003 -0.00007 0.00168 0.00162 0.00169 D115 -0.00029 -0.00004 0.00000 -0.00163 -0.00162 -0.00191 D116 3.14051 0.00005 -0.00003 0.00198 0.00195 -3.14072 D117 -0.00073 0.00009 0.00000 0.00289 0.00289 0.00216 D118 3.14147 0.00014 0.00002 0.00441 0.00443 -3.13729 D119 -3.14152 -0.00000 0.00004 -0.00077 -0.00073 3.14094 D120 0.00068 0.00005 0.00006 0.00076 0.00082 0.00150 D121 3.13648 0.00030 0.00006 0.00832 0.00838 -3.13833 D122 0.00070 0.00001 -0.00001 0.00106 0.00105 0.00175 D123 -0.00571 0.00025 0.00004 0.00683 0.00687 0.00116 D124 -3.14148 -0.00005 -0.00003 -0.00043 -0.00046 3.14124 Item Value Threshold Converged? Maximum Force 0.003121 0.000002 NO RMS Force 0.000633 0.000001 NO Maximum Displacement 0.282914 0.000006 NO RMS Displacement 0.064960 0.000004 NO Predicted change in Energy=-2.973178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971613 7.916703 6.646644 2 9 0 -2.027422 10.774204 2.849631 3 9 0 2.344957 9.502898 -0.087129 4 8 0 1.101420 8.376756 4.407398 5 7 0 1.159393 11.138484 5.098664 6 7 0 2.188607 10.843617 5.920258 7 7 0 2.741410 12.550786 4.550878 8 7 0 -0.482366 7.370173 6.483432 9 7 0 3.733842 4.316836 12.056989 10 6 0 3.111283 11.715134 5.554777 11 6 0 1.506527 12.153716 4.290043 12 6 0 -0.065187 10.369989 5.135005 13 6 0 -0.036109 9.160807 4.160604 14 6 0 -1.336259 8.311755 4.353547 15 6 0 -1.352857 7.091665 3.425870 16 6 0 -1.466715 7.862851 5.783510 17 6 0 -2.199506 7.243022 8.018630 18 6 0 -0.871972 7.021040 7.758395 19 6 0 2.958739 4.779219 11.323739 20 6 0 0.111796 6.450919 8.688063 21 6 0 -0.143038 6.390589 10.066572 22 6 0 0.784497 5.840218 10.934536 23 6 0 1.996887 5.344155 10.432327 24 6 0 2.267724 5.405416 9.058414 25 6 0 1.329835 5.954923 8.199704 26 6 0 0.062341 9.661495 2.724667 27 6 0 1.173346 9.347507 1.940590 28 6 0 1.260518 9.820110 0.640482 29 6 0 0.273150 10.605846 0.067164 30 6 0 -0.841969 10.922437 0.835165 31 6 0 -0.927053 10.449477 2.134380 32 1 0 4.080294 11.752929 6.035170 33 1 0 0.836203 12.571183 3.551854 34 1 0 0.928357 7.905308 5.245975 35 1 0 -2.193455 8.948044 4.118064 36 1 0 -2.759358 7.030360 8.918387 37 1 0 -1.066926 6.790649 10.470717 38 1 0 0.579333 5.800050 11.998819 39 1 0 3.204958 5.020293 8.670839 40 1 0 1.532862 5.995329 7.135435 41 1 0 1.963529 8.733189 2.353874 42 1 0 0.374841 10.957186 -0.953568 43 1 0 -1.647479 11.530116 0.438094 44 1 0 -0.903410 11.028996 4.906418 45 1 0 -0.176474 10.011790 6.159354 46 1 0 -0.476054 6.465612 3.607639 47 1 0 -2.251211 6.495090 3.601312 48 1 0 -1.349576 7.404139 2.378631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.845009 0.000000 3 F 8.724999 5.418346 0.000000 4 O 4.670703 4.238401 4.797432 0.000000 5 N 5.462721 3.917478 5.565352 2.847516 0.000000 6 N 5.976816 5.216173 6.157164 3.091299 1.349535 7 N 7.648894 5.365840 5.563983 4.486946 2.190307 8 N 2.553758 5.213361 7.464218 2.798483 4.337410 9 N 9.337774 12.635870 13.277946 9.051455 10.078738 10 C 7.254094 5.882980 6.108383 4.062118 2.085771 11 C 6.599968 4.057910 5.185502 3.800436 1.343528 12 C 4.092795 3.039192 5.816470 2.421438 1.446203 13 C 4.042941 2.878720 4.881571 1.403430 2.494070 14 C 2.844071 2.967006 5.889802 2.439139 3.843679 15 C 3.697897 3.787900 5.641722 2.939103 5.048404 16 C 1.735689 4.171093 7.189089 2.958563 4.253848 17 C 1.712408 6.262381 9.563603 5.022197 5.914645 18 C 2.539034 6.286276 8.835185 4.118424 5.306030 19 C 8.178515 11.515735 12.365184 8.014218 9.079067 20 C 3.977855 7.573265 9.555395 4.797114 5.996208 21 C 4.693163 8.651661 10.907531 6.125340 6.994208 22 C 6.066809 9.880121 11.718675 7.009850 7.891107 23 C 6.755397 10.157646 11.317033 6.804285 7.919824 24 C 6.290775 9.263970 10.021790 5.641017 7.055217 25 C 4.976247 7.944805 9.071394 4.505444 6.042748 26 C 5.256527 2.370833 3.625146 2.358351 3.003477 27 C 6.432326 3.620323 2.347012 2.651918 3.630595 28 C 7.589985 4.074456 1.343893 4.037108 4.650131 29 C 7.813420 3.614291 2.352166 4.948990 5.136644 30 C 6.880633 2.342082 3.608630 4.797719 4.714822 31 C 5.563784 1.351978 4.066591 3.684764 3.689847 32 H 8.051082 6.957712 6.749561 4.787680 3.128298 33 H 6.763236 3.452911 4.993287 4.288999 2.133002 34 H 4.143883 4.765465 5.744653 0.977458 3.244765 35 H 2.839526 2.229652 6.211980 3.356529 4.123250 36 H 2.447749 7.168117 10.642687 6.088301 6.842775 37 H 4.418072 8.652873 11.422143 6.631839 7.260793 38 H 6.762782 10.735224 12.763176 8.033783 8.743426 39 H 7.115939 9.714512 9.875998 5.819591 7.374078 40 H 4.921473 7.340394 8.070190 3.646851 5.544363 41 H 6.591672 4.509901 2.587747 2.255490 3.737104 42 H 8.843444 4.502074 2.597505 5.993872 6.105563 43 H 7.304531 2.555635 4.508328 5.766758 5.454614 44 H 4.122161 2.357688 6.149502 3.361955 2.074633 45 H 3.526987 3.868016 6.755378 2.715824 2.044271 46 H 4.191542 4.641690 5.552884 2.603941 5.170451 47 H 3.437151 4.350394 6.616363 3.928177 5.952763 48 H 4.594524 3.469677 4.912671 3.327049 5.257264 6 7 8 9 10 6 N 0.000000 7 N 2.257259 0.000000 8 N 4.417701 6.400489 0.000000 9 N 9.090990 11.185909 7.626521 0.000000 10 C 1.320776 1.357547 5.714491 9.869203 0.000000 11 C 2.199816 1.323116 5.625739 11.256246 2.089772 12 C 2.433215 3.601953 3.315297 9.949229 3.474995 13 C 3.298120 4.399873 2.966656 10.001474 4.286535 14 C 4.614064 5.885211 2.480347 10.050290 5.727702 15 C 5.730714 6.915972 3.191239 10.395692 6.770322 16 C 4.718585 6.419068 1.304440 8.886875 5.987526 17 C 6.051693 8.038054 2.306852 7.750841 7.367147 18 C 5.230486 7.343214 1.378120 6.855958 6.538867 19 C 8.158900 10.310972 6.479415 1.162858 9.022812 20 C 5.591931 7.825571 2.461393 5.387317 6.821025 21 C 6.515977 8.757337 3.730097 4.826221 7.700500 22 C 7.221393 9.466379 4.874221 3.504173 8.298818 23 C 7.116152 9.331736 5.083819 2.590739 8.100726 24 C 6.279197 8.461594 4.248976 3.510836 7.266334 25 C 5.461931 7.668891 2.869250 4.831276 6.584013 26 C 4.016244 4.342863 4.435671 11.363870 4.639289 27 C 4.371139 4.419664 5.223854 11.584702 4.735357 28 C 5.457559 4.994080 6.571142 12.912784 5.582718 29 C 6.163133 5.475289 7.225572 13.974403 6.276895 30 C 5.920200 5.412823 6.682127 13.802223 6.207359 31 C 4.918898 4.869557 5.347347 12.561505 5.441430 32 H 2.102031 2.152280 6.342505 9.574853 1.082215 33 H 3.228438 2.151343 6.114187 12.201143 3.149684 34 H 3.267499 5.034957 1.951361 8.193766 4.401739 35 H 5.103290 6.125355 3.318504 10.936521 6.153144 36 H 6.929074 8.933571 3.350995 7.705562 8.229545 37 H 6.908815 9.095444 4.071363 5.628800 8.116308 38 H 8.060785 10.281967 5.831980 3.486293 9.106299 39 H 6.519952 8.596353 4.889074 3.498655 7.385087 40 H 5.041087 7.149444 2.525164 5.646534 6.140527 41 H 4.150139 4.472803 4.989336 10.806879 4.522732 42 H 7.110002 6.199931 8.301232 14.988387 7.100786 43 H 6.726140 6.100746 7.430258 14.696556 6.990028 44 H 3.259264 3.965724 4.006400 10.848404 4.124187 45 H 2.518474 4.189003 2.678943 9.083236 3.751832 46 H 5.622771 6.947742 3.014706 9.681528 6.649648 47 H 6.633188 7.905656 3.493021 10.586035 7.734419 48 H 6.073867 6.924074 4.195545 11.359718 6.969350 11 12 13 14 15 11 C 0.000000 12 C 2.523079 0.000000 13 C 3.369567 1.553198 0.000000 14 C 4.779762 2.542169 1.564770 0.000000 15 C 5.877689 3.914925 2.560275 1.532802 0.000000 16 C 5.429745 2.944585 2.522924 1.504436 2.483175 17 C 7.193884 4.759048 4.821053 3.914105 4.672598 18 C 6.635592 4.329958 4.268649 3.670762 4.359703 19 C 10.293931 8.871374 8.915040 8.916804 9.290511 20 C 7.335513 5.292888 5.278566 4.934330 5.499677 21 C 8.324842 6.337353 6.524263 6.144373 6.786317 22 C 9.194067 7.407790 7.588535 7.342718 7.906609 23 C 9.183585 7.587673 7.618032 7.541092 7.960214 24 C 8.297972 6.744078 6.587803 6.600853 6.904896 25 C 7.330873 5.552591 5.334587 5.239812 5.592719 26 C 3.278298 2.515542 1.523908 2.535967 3.016372 27 C 3.675016 3.575433 2.534975 3.632252 3.698186 28 C 4.338840 4.718114 3.808829 4.775483 4.693882 29 C 4.663670 5.084595 4.352014 5.121145 5.125844 30 C 4.355188 4.404227 3.848545 4.408968 4.652696 31 C 3.670644 3.122960 2.561257 3.108377 3.622728 32 H 3.135343 4.461820 5.213240 6.633896 7.619381 33 H 1.080988 2.857293 3.572418 4.848198 5.901947 34 H 4.392841 2.659717 1.919505 2.467814 3.029642 35 H 4.898548 2.754201 2.168230 1.093207 2.152181 36 H 8.115918 5.720634 5.881445 4.950248 5.670075 37 H 8.578221 6.502690 6.818926 6.309205 7.057070 38 H 10.032647 8.271137 8.550502 8.272142 8.882403 39 H 8.541766 7.198278 6.927524 7.077809 7.250790 40 H 6.784002 5.068839 4.618608 4.619154 4.825992 41 H 3.956968 3.811757 2.728678 3.881353 3.852557 42 H 5.496167 6.132630 5.436048 6.171842 6.091525 43 H 5.017384 5.090237 4.697576 5.077940 5.358494 44 H 2.729965 1.090486 2.190566 2.806496 4.230437 45 H 3.303735 1.090863 2.176896 2.737911 4.169285 46 H 6.062246 4.212578 2.786287 2.169004 1.092596 47 H 6.827517 4.705927 3.510773 2.168702 1.092576 48 H 5.862533 4.247766 2.826040 2.173531 1.092868 16 17 18 19 20 16 C 0.000000 17 C 2.432474 0.000000 18 C 2.227674 1.370892 0.000000 19 C 7.732242 6.603148 5.693135 0.000000 20 C 3.594674 2.533315 1.468715 4.224506 0.000000 21 C 4.718506 3.024859 2.501299 3.714566 1.403163 22 C 5.974284 4.401663 3.771751 2.450413 2.423246 23 C 6.320749 5.200129 4.265232 1.427910 2.796596 24 C 5.541661 4.941061 3.762709 2.449760 2.424512 25 C 4.159191 3.761414 2.485823 3.714190 1.402899 26 C 3.863891 6.244278 5.760499 10.303872 6.772912 27 C 4.893072 7.262751 6.591102 10.587746 7.419266 28 C 6.141612 8.546942 7.940213 11.934258 8.799692 29 C 6.574783 8.980447 8.562544 12.956560 9.571278 30 C 5.851282 8.184325 7.946881 12.735569 9.086923 31 C 4.505333 6.820916 6.586862 11.475867 7.747157 32 H 6.779775 7.981809 7.062947 8.823802 7.134293 33 H 5.696675 7.586628 7.170560 11.208125 8.022658 34 H 2.455018 4.231993 3.214866 7.129804 3.824918 35 H 2.116485 4.256942 4.325699 9.790095 5.695149 36 H 3.491622 1.080843 2.215377 6.599241 2.938082 37 H 4.824868 2.738632 2.729062 4.580336 2.163945 38 H 6.860869 5.064190 4.645245 2.675706 3.406365 39 H 6.183957 5.879977 4.632159 2.675187 3.408025 40 H 3.783226 4.033280 2.687637 4.588457 2.153519 41 H 4.928130 7.186162 6.338798 9.853061 6.982809 42 H 7.639009 10.046025 9.640855 13.984852 10.645971 43 H 6.484981 8.726307 8.632496 13.612095 9.846588 44 H 3.333328 5.069450 4.919194 9.754892 6.024141 45 H 2.534545 3.900723 3.461970 7.992511 4.376903 46 H 2.769134 4.799114 4.206426 8.612776 5.114342 47 H 2.692247 4.480488 4.411378 9.472258 5.608992 48 H 3.437636 5.705955 5.414492 10.269700 6.546233 21 22 23 24 25 21 C 0.000000 22 C 1.384410 0.000000 23 C 2.409995 1.402919 0.000000 24 C 2.792619 2.430812 1.401693 0.000000 25 C 2.417510 2.791032 2.408859 1.385271 0.000000 26 C 8.040185 9.084361 9.043777 7.943190 6.732105 27 C 8.746875 9.661435 9.424152 8.209820 7.121138 28 C 10.128315 11.046885 10.791508 9.558533 8.490365 29 C 10.859547 11.877393 11.751309 10.576642 9.427930 30 C 10.307524 11.422418 11.457830 10.379284 9.144909 31 C 8.944771 10.080547 10.172004 9.142833 7.879258 32 H 7.927385 8.356208 8.046612 7.260602 6.772526 33 H 9.033283 9.990623 10.045797 9.149845 8.100683 34 H 5.165309 6.053513 5.882135 4.751637 3.562261 35 H 6.791873 8.061704 8.391478 7.540517 6.167020 36 H 2.927929 4.247376 5.268507 5.285036 4.288889 37 H 1.084874 2.132186 3.388328 3.877288 3.405936 38 H 2.145724 1.084622 2.161295 3.413559 3.875631 39 H 3.877481 3.413976 2.160362 1.084869 2.147461 40 H 3.399476 3.875213 3.392469 2.141463 1.084214 41 H 8.331333 9.131657 8.760597 7.491159 6.503388 42 H 11.940080 12.949062 12.797491 11.603661 10.474590 43 H 11.017517 12.184611 12.305780 11.276111 10.009484 44 H 6.979984 8.130846 8.441848 7.675924 6.448203 45 H 5.327342 6.413099 6.690935 5.966350 4.784366 46 H 6.467947 7.460799 7.345030 6.193809 4.960755 47 H 6.801096 7.963702 8.126115 7.168550 5.853279 48 H 7.847767 8.955647 8.961270 7.854886 6.569958 26 27 28 29 30 26 C 0.000000 27 C 1.395599 0.000000 28 C 2.409277 1.386086 0.000000 29 C 2.828173 2.429711 1.385991 0.000000 30 C 2.444989 2.786372 2.381907 1.390520 0.000000 31 C 1.395799 2.379825 2.722738 2.395479 1.385240 32 H 5.610479 5.567943 6.386672 7.171279 7.208221 33 H 3.122401 3.619659 4.027969 4.040129 3.593748 34 H 3.192361 3.614626 4.998736 5.877268 5.629597 35 H 2.745758 4.029431 4.978354 5.024166 4.062287 36 H 7.297056 8.338164 9.615915 10.016205 9.174047 37 H 8.337762 9.182559 10.546475 11.161785 10.486474 38 H 10.059221 10.682007 12.068004 12.866772 12.364713 39 H 8.171520 8.255208 9.555402 10.668510 10.611819 40 H 5.920986 6.192960 7.542382 8.532537 8.343238 41 H 2.147965 1.082857 2.147401 3.404889 3.869122 42 H 3.912274 3.406587 2.149038 1.084286 2.163654 43 H 3.412279 3.870185 3.379576 2.163488 1.084336 44 H 2.750049 3.992049 4.933782 4.998173 4.073111 45 H 3.460753 4.478979 5.706105 6.137576 5.442348 46 H 3.359044 3.715493 4.803370 5.498892 5.261540 47 H 4.018352 4.756245 5.670495 5.980043 5.407304 48 H 2.684941 3.214606 3.958620 4.269315 3.875355 31 32 33 34 35 31 C 0.000000 32 H 6.479867 0.000000 33 H 3.101603 4.166596 0.000000 34 H 4.426891 5.036043 4.964769 0.000000 35 H 2.791608 7.134607 4.756738 3.479252 0.000000 36 H 7.814759 8.797525 8.510491 5.277441 5.200083 37 H 9.105004 8.413809 9.214507 5.702767 6.802913 38 H 11.008794 9.124616 10.828917 7.082008 8.927739 39 H 9.448537 7.282949 9.425017 5.023536 8.080709 40 H 7.134506 6.391397 7.521253 2.753817 5.631030 41 H 3.368870 5.210706 4.175670 3.181386 4.520957 42 H 3.389413 7.950224 4.807980 6.932148 6.029449 43 H 2.136394 8.011510 4.116795 6.549037 4.528506 44 H 2.832066 5.160956 2.690620 3.637045 2.572174 45 H 4.117688 4.600768 3.791446 2.547975 3.060496 46 H 4.271425 7.389786 6.245248 2.594077 3.061449 47 H 4.420685 8.582336 6.815679 3.847503 2.507459 48 H 3.084196 7.859118 5.731703 3.696188 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.309007 0.000000 38 H 4.706334 2.454904 0.000000 39 H 6.298787 4.962128 4.310149 0.000000 40 H 4.761656 4.302969 4.959825 2.470640 0.000000 41 H 8.264268 8.879204 10.175671 7.431741 5.526724 42 H 11.076943 12.245530 13.942820 11.656992 9.559969 43 H 9.664339 11.110945 13.093614 11.562959 9.252179 44 H 5.960665 6.996552 8.935466 8.194758 6.020112 45 H 4.813780 5.454952 7.239431 6.531208 4.472865 46 H 5.808310 6.896130 8.483438 6.424545 4.086839 47 H 5.368055 6.977005 8.888936 7.592424 5.201826 48 H 6.700418 8.120228 9.941922 8.125169 5.737628 41 42 43 44 45 41 H 0.000000 42 H 4.290603 0.000000 43 H 4.953019 2.520863 0.000000 44 H 4.472756 5.998210 4.557486 0.000000 45 H 4.549297 7.196623 6.099343 1.770026 0.000000 46 H 3.558848 6.457776 6.088305 4.763815 4.379083 47 H 4.932466 6.895896 5.976783 4.906748 4.818225 48 H 3.569825 5.167331 4.569258 4.441662 4.740240 46 47 48 46 H 0.000000 47 H 1.775413 0.000000 48 H 1.776045 1.770385 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2331189 0.0726361 0.0652009 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2523854992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.021384 0.004812 -0.005694 Rot= 1.000000 -0.000048 0.000562 -0.000384 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1644 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3221 455. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75127681 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0071 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000137472 0.000670873 -0.000248361 2 9 -0.000076550 0.001148655 0.000179923 3 9 -0.000619907 0.000138868 0.000311574 4 8 -0.001138002 -0.001025728 0.001770914 5 7 0.001235619 -0.000378471 0.001248097 6 7 -0.000402844 -0.001632559 0.001047472 7 7 -0.000653272 0.000617374 -0.000806949 8 7 0.000114862 0.000046551 -0.001100126 9 7 -0.000226459 0.000401673 -0.000750368 10 6 -0.002795292 0.000204666 -0.001452830 11 6 0.001783589 0.000878961 0.000498666 12 6 0.001479643 0.000079567 -0.000417511 13 6 -0.001069113 0.000029208 0.000063643 14 6 0.000262666 0.000015744 0.000613625 15 6 0.000167395 0.000026335 0.000193889 16 6 -0.000046065 -0.000837356 0.000146528 17 6 -0.000085862 -0.000161591 -0.000209210 18 6 0.000710060 -0.000141070 -0.000281361 19 6 0.000319824 -0.000734915 0.001487919 20 6 0.000428932 -0.000103775 0.000054832 21 6 0.000401985 -0.000229913 -0.000792254 22 6 0.000562592 -0.000154817 -0.000640946 23 6 0.000134992 0.000143740 -0.000289272 24 6 -0.000723258 0.000196814 0.000643706 25 6 -0.000786651 0.000263316 0.000204578 26 6 -0.000274767 -0.001052138 -0.000498718 27 6 -0.000014265 0.000108761 0.000352994 28 6 0.000426285 0.000049202 -0.000187918 29 6 0.000295087 -0.000181539 -0.000129678 30 6 0.000015519 -0.000085998 0.000203170 31 6 0.000054229 -0.000004142 -0.000145588 32 1 -0.000296865 -0.000060927 -0.000156362 33 1 0.000266071 0.000147674 -0.000324361 34 1 0.000595421 0.001213635 -0.000198178 35 1 0.000215525 -0.000094429 0.000134661 36 1 0.000094952 -0.000020846 -0.000150264 37 1 -0.000106666 0.000137494 -0.000094614 38 1 0.000304878 -0.000114439 0.000023540 39 1 -0.000023661 0.000023333 0.000276590 40 1 -0.000182925 0.000164750 -0.000009564 41 1 0.000026739 0.000022893 0.000069983 42 1 0.000070200 -0.000039134 0.000100088 43 1 -0.000073541 -0.000000696 0.000061181 44 1 -0.000414385 0.000436755 -0.000673080 45 1 0.000261592 0.000021301 0.000042091 46 1 -0.000129613 -0.000011739 -0.000185994 47 1 -0.000161579 -0.000184611 -0.000008310 48 1 0.000210354 0.000062688 0.000022153 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795292 RMS 0.000590500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002576393 RMS 0.000553076 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= 8.00D-05 DEPred=-2.97D-04 R=-2.69D-01 Trust test=-2.69D-01 RLast= 1.90D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00211 0.00302 0.00333 0.00588 0.00787 Eigenvalues --- 0.01074 0.01177 0.01270 0.01464 0.01547 Eigenvalues --- 0.01696 0.01719 0.01720 0.01802 0.01843 Eigenvalues --- 0.02017 0.02073 0.02081 0.02141 0.02148 Eigenvalues --- 0.02179 0.02182 0.02183 0.02189 0.02209 Eigenvalues --- 0.02213 0.02219 0.02236 0.02242 0.02252 Eigenvalues --- 0.02263 0.02268 0.02278 0.02352 0.02461 Eigenvalues --- 0.02482 0.02530 0.02563 0.04203 0.04460 Eigenvalues --- 0.04825 0.05382 0.05459 0.05559 0.05633 Eigenvalues --- 0.05841 0.06625 0.07243 0.09543 0.12590 Eigenvalues --- 0.14912 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16057 0.16451 Eigenvalues --- 0.17466 0.17663 0.19548 0.21949 0.22097 Eigenvalues --- 0.22302 0.22683 0.23321 0.23513 0.23696 Eigenvalues --- 0.23727 0.24372 0.24623 0.24865 0.24991 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26017 0.27348 0.28305 0.29167 0.29358 Eigenvalues --- 0.30546 0.31537 0.33464 0.34126 0.34433 Eigenvalues --- 0.34487 0.34530 0.34565 0.34691 0.35289 Eigenvalues --- 0.35332 0.35419 0.35440 0.35455 0.35485 Eigenvalues --- 0.35506 0.35663 0.35829 0.35854 0.35939 Eigenvalues --- 0.36176 0.38645 0.41047 0.41701 0.42467 Eigenvalues --- 0.42945 0.43116 0.44527 0.45511 0.46044 Eigenvalues --- 0.46741 0.46777 0.47005 0.47046 0.47618 Eigenvalues --- 0.47810 0.48136 0.48324 0.49223 0.51879 Eigenvalues --- 0.52302 0.53917 0.54452 0.56531 0.59541 Eigenvalues --- 0.62577 0.64159 1.26526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.09839490D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37641 0.34063 0.28296 Iteration 1 RMS(Cart)= 0.11269658 RMS(Int)= 0.00117591 Iteration 2 RMS(Cart)= 0.00359529 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27998 -0.00045 0.00240 -0.00551 -0.00311 3.27687 R2 3.23598 0.00041 0.00162 -0.00246 -0.00084 3.23515 R3 2.55487 0.00043 0.00235 -0.00414 -0.00179 2.55308 R4 2.53959 -0.00070 -0.00450 0.00813 0.00363 2.54322 R5 2.65210 -0.00027 -0.00417 0.00776 0.00359 2.65569 R6 1.84713 -0.00086 -0.00368 0.00691 0.00323 1.85036 R7 2.55025 -0.00147 -0.00091 0.00035 -0.00056 2.54969 R8 2.53890 0.00116 0.00319 -0.00499 -0.00180 2.53710 R9 2.73293 -0.00085 -0.00457 0.00790 0.00333 2.73626 R10 2.49591 -0.00008 -0.00037 0.00061 0.00025 2.49615 R11 2.56539 -0.00016 -0.00048 0.00072 0.00023 2.56562 R12 2.50033 -0.00235 -0.00427 0.00623 0.00196 2.50228 R13 2.46503 -0.00062 -0.00176 0.00320 0.00144 2.46648 R14 2.60427 -0.00060 -0.00095 0.00139 0.00044 2.60470 R15 2.19748 -0.00078 -0.00086 0.00137 0.00051 2.19799 R16 2.04509 -0.00034 -0.00055 0.00055 -0.00000 2.04509 R17 2.04277 0.00011 0.00039 -0.00065 -0.00026 2.04251 R18 2.93512 -0.00038 -0.00047 0.00058 0.00011 2.93523 R19 2.06072 0.00072 0.00132 -0.00167 -0.00035 2.06037 R20 2.06143 0.00001 0.00093 -0.00184 -0.00090 2.06053 R21 2.95699 -0.00087 -0.00126 0.00233 0.00107 2.95805 R22 2.87977 -0.00028 0.00019 -0.00131 -0.00112 2.87864 R23 2.89658 0.00007 -0.00010 0.00032 0.00022 2.89680 R24 2.84297 -0.00158 -0.00215 0.00299 0.00084 2.84381 R25 2.06586 -0.00025 0.00074 -0.00156 -0.00082 2.06504 R26 2.06471 -0.00013 -0.00034 0.00045 0.00011 2.06482 R27 2.06467 0.00023 0.00050 -0.00060 -0.00010 2.06457 R28 2.06522 -0.00000 -0.00002 0.00000 -0.00001 2.06521 R29 2.59061 0.00047 0.00020 -0.00019 0.00001 2.59062 R30 2.04250 -0.00017 -0.00035 0.00042 0.00007 2.04257 R31 2.77547 0.00014 0.00008 0.00011 0.00019 2.77566 R32 2.69836 0.00066 0.00146 -0.00203 -0.00058 2.69778 R33 2.65159 -0.00068 -0.00145 0.00205 0.00060 2.65220 R34 2.65109 -0.00107 -0.00172 0.00220 0.00049 2.65158 R35 2.61615 0.00036 -0.00000 0.00038 0.00038 2.61653 R36 2.05011 0.00011 0.00051 -0.00085 -0.00034 2.04978 R37 2.65113 -0.00094 -0.00126 0.00140 0.00014 2.65127 R38 2.04964 -0.00003 0.00017 -0.00039 -0.00022 2.04942 R39 2.64882 -0.00059 -0.00114 0.00154 0.00040 2.64921 R40 2.61778 0.00043 0.00015 0.00017 0.00032 2.61810 R41 2.05011 -0.00013 0.00002 -0.00023 -0.00021 2.04990 R42 2.04887 -0.00002 0.00007 -0.00018 -0.00011 2.04876 R43 2.63730 -0.00035 -0.00058 0.00064 0.00006 2.63736 R44 2.63768 0.00050 -0.00008 0.00056 0.00048 2.63816 R45 2.61932 -0.00023 0.00040 -0.00104 -0.00064 2.61869 R46 2.04630 0.00003 -0.00003 0.00015 0.00012 2.04642 R47 2.61914 -0.00034 0.00024 -0.00078 -0.00054 2.61861 R48 2.62770 0.00018 -0.00002 0.00027 0.00025 2.62795 R49 2.04900 -0.00010 -0.00010 0.00005 -0.00005 2.04895 R50 2.61772 -0.00014 -0.00047 0.00080 0.00033 2.61806 R51 2.04910 0.00003 0.00014 -0.00023 -0.00009 2.04901 A1 1.56608 -0.00087 -0.00164 0.00220 0.00056 1.56664 A2 1.85127 0.00002 0.00584 -0.01069 -0.00485 1.84642 A3 1.91184 0.00096 0.00022 0.00180 0.00202 1.91386 A4 2.11107 -0.00056 -0.00410 0.00647 0.00237 2.11343 A5 2.25938 -0.00040 0.00375 -0.00797 -0.00422 2.25516 A6 1.79275 -0.00214 -0.00228 -0.00036 -0.00264 1.79011 A7 1.78784 -0.00129 -0.00079 -0.00194 -0.00273 1.78511 A8 1.95925 -0.00021 0.00028 -0.00023 0.00006 1.95931 A9 2.00476 0.00220 0.00253 0.00042 0.00295 2.00772 A10 2.12436 -0.00113 -0.00103 -0.00078 -0.00181 2.12255 A11 2.15402 -0.00107 -0.00149 0.00034 -0.00115 2.15288 A12 1.92758 0.00027 0.00031 0.00008 0.00039 1.92797 A13 2.14433 0.00025 0.00037 0.00030 0.00067 2.14500 A14 2.21115 -0.00051 -0.00062 -0.00052 -0.00114 2.21001 A15 1.96284 0.00091 0.00049 0.00126 0.00175 1.96459 A16 1.90125 -0.00030 0.00327 -0.00745 -0.00418 1.89707 A17 1.85925 -0.00037 -0.00249 0.00350 0.00100 1.86025 A18 1.93196 -0.00050 -0.00354 0.00569 0.00215 1.93411 A19 1.91280 -0.00009 0.00072 -0.00145 -0.00073 1.91207 A20 1.89321 0.00034 0.00168 -0.00179 -0.00011 1.89310 A21 1.91748 -0.00021 0.00205 -0.00525 -0.00320 1.91428 A22 1.92692 -0.00101 -0.00373 0.00704 0.00332 1.93024 A23 1.87223 0.00067 -0.00044 0.00024 -0.00021 1.87202 A24 1.90658 0.00121 0.00166 0.00047 0.00214 1.90872 A25 1.91406 -0.00093 -0.00133 0.00134 0.00001 1.91407 A26 1.92638 0.00024 0.00174 -0.00390 -0.00215 1.92423 A27 1.94580 0.00050 -0.00190 0.00275 0.00087 1.94667 A28 1.92960 -0.00068 -0.00437 0.00899 0.00463 1.93423 A29 1.88508 0.00003 0.00184 -0.00368 -0.00185 1.88322 A30 1.91432 -0.00059 -0.00112 -0.00112 -0.00221 1.91210 A31 1.90121 -0.00019 0.00282 -0.00591 -0.00309 1.89813 A32 1.88643 0.00096 0.00301 -0.00143 0.00157 1.88800 A33 1.92487 0.00024 -0.00251 0.00520 0.00270 1.92757 A34 1.92447 0.00013 0.00244 -0.00396 -0.00152 1.92295 A35 1.93085 -0.00018 -0.00034 -0.00004 -0.00037 1.93048 A36 1.89679 -0.00013 0.00083 -0.00164 -0.00082 1.89598 A37 1.89741 -0.00013 -0.00160 0.00234 0.00074 1.89816 A38 1.88858 0.00006 0.00121 -0.00198 -0.00078 1.88780 A39 1.98140 0.00105 0.00089 -0.00093 -0.00004 1.98136 A40 2.13956 0.00153 -0.00134 0.00433 0.00297 2.14253 A41 2.16189 -0.00258 0.00056 -0.00392 -0.00337 2.15852 A42 1.92649 0.00043 0.00051 -0.00002 0.00049 1.92698 A43 2.10694 -0.00019 0.00141 -0.00309 -0.00167 2.10526 A44 2.24947 -0.00024 -0.00193 0.00314 0.00121 2.25068 A45 1.99146 -0.00039 -0.00003 -0.00111 -0.00113 1.99033 A46 2.08815 0.00019 -0.00057 0.00178 0.00121 2.08935 A47 2.20350 0.00020 0.00058 -0.00065 -0.00008 2.20342 A48 2.11402 0.00024 0.00141 -0.00233 -0.00092 2.11310 A49 2.09260 0.00016 -0.00035 0.00114 0.00080 2.09340 A50 2.07656 -0.00040 -0.00106 0.00119 0.00012 2.07668 A51 2.10756 0.00028 0.00063 -0.00066 -0.00002 2.10753 A52 2.09994 -0.00030 -0.00158 0.00228 0.00070 2.10063 A53 2.07557 0.00002 0.00092 -0.00157 -0.00066 2.07491 A54 2.08878 0.00029 0.00146 -0.00223 -0.00076 2.08802 A55 2.09808 0.00019 0.00185 -0.00286 -0.00101 2.09707 A56 2.09628 -0.00048 -0.00332 0.00510 0.00178 2.09806 A57 2.09272 0.00014 0.00087 -0.00127 -0.00041 2.09231 A58 2.09329 0.00057 0.00224 -0.00330 -0.00106 2.09223 A59 2.09718 -0.00071 -0.00310 0.00457 0.00146 2.09864 A60 2.08762 0.00050 0.00241 -0.00361 -0.00119 2.08642 A61 2.09623 -0.00050 -0.00320 0.00489 0.00169 2.09791 A62 2.09933 -0.00000 0.00079 -0.00129 -0.00049 2.09884 A63 2.10864 0.00004 -0.00036 0.00076 0.00040 2.10905 A64 2.08416 -0.00026 -0.00217 0.00354 0.00137 2.08553 A65 2.09034 0.00022 0.00254 -0.00432 -0.00178 2.08856 A66 2.10238 -0.00125 -0.00164 0.00086 -0.00077 2.10161 A67 2.13907 0.00111 0.00073 0.00029 0.00104 2.14011 A68 2.04172 0.00014 0.00082 -0.00111 -0.00027 2.04144 A69 2.09477 0.00007 0.00030 -0.00063 -0.00033 2.09444 A70 2.08762 -0.00008 -0.00168 0.00302 0.00135 2.08897 A71 2.10079 0.00001 0.00137 -0.00239 -0.00102 2.09976 A72 2.06929 0.00005 0.00182 -0.00338 -0.00156 2.06773 A73 2.07683 -0.00009 -0.00034 0.00051 0.00017 2.07700 A74 2.13706 0.00004 -0.00148 0.00287 0.00139 2.13845 A75 2.06225 0.00001 0.00120 -0.00231 -0.00111 2.06114 A76 2.10167 -0.00008 -0.00260 0.00480 0.00220 2.10388 A77 2.11926 0.00007 0.00140 -0.00249 -0.00109 2.11817 A78 2.08235 0.00012 -0.00020 0.00063 0.00043 2.08278 A79 2.11891 0.00003 0.00146 -0.00266 -0.00121 2.11770 A80 2.08192 -0.00015 -0.00126 0.00203 0.00078 2.08270 A81 2.08149 0.00080 0.00133 -0.00132 0.00001 2.08150 A82 2.05349 -0.00042 -0.00070 0.00079 0.00009 2.05359 A83 2.14820 -0.00038 -0.00064 0.00053 -0.00010 2.14810 A84 3.13280 0.00079 0.00658 0.00196 0.00854 3.14134 A85 3.14654 -0.00031 -0.00398 0.00356 -0.00042 3.14612 D1 0.00562 -0.00017 -0.00495 0.00845 0.00350 0.00912 D2 3.12069 -0.00035 0.00168 -0.01259 -0.01094 3.10974 D3 0.00281 0.00015 0.00351 -0.00506 -0.00155 0.00126 D4 -3.11518 0.00008 0.00399 -0.00660 -0.00261 -3.11780 D5 1.27887 -0.00011 -0.04269 0.06799 0.02530 1.30417 D6 -0.82502 -0.00083 -0.04370 0.06629 0.02259 -0.80243 D7 -2.92478 -0.00095 -0.04340 0.06681 0.02341 -2.90137 D8 0.00225 0.00008 0.00151 -0.00190 -0.00038 0.00187 D9 3.10249 0.00011 -0.00107 0.00463 0.00356 3.10606 D10 -0.00347 -0.00008 -0.00135 0.00119 -0.00015 -0.00363 D11 -3.12941 -0.00012 -0.00640 0.01069 0.00430 -3.12510 D12 -3.09914 -0.00011 0.00180 -0.00654 -0.00474 -3.10388 D13 0.05812 -0.00016 -0.00325 0.00296 -0.00029 0.05783 D14 -1.57209 -0.00014 -0.01239 0.02387 0.01147 -1.56062 D15 2.56264 0.00010 -0.01055 0.02109 0.01054 2.57318 D16 0.52372 0.00005 -0.01284 0.02509 0.01225 0.53597 D17 1.51902 -0.00007 -0.01571 0.03220 0.01648 1.53551 D18 -0.62943 0.00016 -0.01387 0.02942 0.01555 -0.61388 D19 -2.66835 0.00012 -0.01615 0.03342 0.01726 -2.65109 D20 -0.00037 -0.00007 -0.00125 0.00207 0.00082 0.00044 D21 3.13219 0.00001 -0.00005 0.00041 0.00036 3.13255 D22 -0.00162 0.00002 0.00048 -0.00138 -0.00090 -0.00252 D23 -3.13401 -0.00006 -0.00074 0.00031 -0.00044 -3.13444 D24 0.00299 0.00003 0.00053 0.00007 0.00059 0.00359 D25 3.12818 0.00009 0.00582 -0.00988 -0.00405 3.12413 D26 -0.01245 0.00014 0.00493 -0.00937 -0.00444 -0.01689 D27 -3.12713 0.00025 -0.00176 0.01184 0.01005 -3.11708 D28 0.01488 -0.00003 -0.00217 0.00541 0.00323 0.01811 D29 -3.13946 -0.00006 -0.00373 0.00693 0.00320 -3.13627 D30 0.93680 0.00032 -0.01869 0.02560 0.00692 0.94372 D31 3.05294 -0.00030 -0.02093 0.03130 0.01036 3.06331 D32 -1.11690 0.00018 -0.01857 0.02763 0.00906 -1.10784 D33 3.06796 0.00020 -0.01668 0.02099 0.00431 3.07227 D34 -1.09908 -0.00041 -0.01893 0.02669 0.00776 -1.09132 D35 1.01426 0.00007 -0.01657 0.02302 0.00645 1.02071 D36 -1.12775 0.00026 -0.01636 0.02141 0.00505 -1.12269 D37 0.98840 -0.00035 -0.01860 0.02710 0.00850 0.99690 D38 3.10174 0.00012 -0.01624 0.02344 0.00719 3.10893 D39 -1.01899 -0.00061 -0.01558 -0.07012 -0.08569 -1.10468 D40 1.11538 -0.00150 -0.02133 -0.06333 -0.08466 1.03072 D41 -3.10713 -0.00071 -0.01909 -0.06215 -0.08124 3.09481 D42 -3.12939 -0.00049 -0.01685 -0.06835 -0.08520 3.06859 D43 -0.99503 -0.00138 -0.02260 -0.06156 -0.08417 -1.07920 D44 1.06565 -0.00059 -0.02036 -0.06038 -0.08075 0.98490 D45 1.04796 -0.00027 -0.01736 -0.06787 -0.08522 0.96274 D46 -3.10086 -0.00115 -0.02311 -0.06108 -0.08419 3.09814 D47 -1.04018 -0.00036 -0.02087 -0.05990 -0.08077 -1.12095 D48 -0.03499 0.00030 0.01302 0.00772 0.02074 -0.01425 D49 3.11363 0.00066 0.02133 -0.00016 0.02117 3.13481 D50 2.04674 -0.00008 0.01448 0.00231 0.01679 2.06353 D51 -1.08782 0.00029 0.02279 -0.00558 0.01722 -1.07060 D52 -2.13509 0.00098 0.01679 0.00129 0.01808 -2.11701 D53 1.01353 0.00134 0.02510 -0.00660 0.01851 1.03205 D54 1.01249 -0.00042 -0.00845 0.01745 0.00899 1.02148 D55 3.10739 -0.00035 -0.00747 0.01619 0.00872 3.11611 D56 -1.08729 -0.00030 -0.00461 0.01115 0.00654 -1.08075 D57 -1.13065 0.00051 -0.00086 0.00493 0.00407 -1.12658 D58 0.96425 0.00059 0.00012 0.00368 0.00380 0.96805 D59 3.05276 0.00063 0.00298 -0.00137 0.00161 3.05437 D60 3.09106 -0.00019 -0.00553 0.01079 0.00526 3.09632 D61 -1.09723 -0.00012 -0.00455 0.00954 0.00499 -1.09224 D62 0.99128 -0.00007 -0.00169 0.00450 0.00281 0.99408 D63 2.38885 -0.00004 -0.01094 0.00960 -0.00133 2.38752 D64 -0.78203 -0.00018 -0.00362 -0.01357 -0.01718 -0.79921 D65 -1.74163 -0.00027 -0.01700 0.01838 0.00138 -1.74025 D66 1.37067 -0.00041 -0.00968 -0.00479 -0.01448 1.35620 D67 0.32901 -0.00027 -0.01246 0.00979 -0.00268 0.32633 D68 -2.84188 -0.00041 -0.00514 -0.01338 -0.01853 -2.86041 D69 -0.01037 -0.00010 -0.00159 0.00103 -0.00055 -0.01093 D70 -3.13823 -0.00007 0.00011 -0.00064 -0.00052 -3.13875 D71 3.10516 -0.00002 -0.00204 0.00261 0.00057 3.10573 D72 -0.02270 0.00001 -0.00034 0.00095 0.00060 -0.02210 D73 2.86373 0.00005 0.00020 0.00086 0.00106 2.86479 D74 -0.27839 0.00004 -0.00099 0.00268 0.00169 -0.27670 D75 -0.29229 0.00001 -0.00158 0.00259 0.00101 -0.29129 D76 2.84878 -0.00000 -0.00277 0.00441 0.00164 2.85042 D77 3.13101 -0.00001 -0.00245 0.00439 0.00193 3.13295 D78 -0.02769 -0.00005 -0.00452 0.00751 0.00300 -0.02469 D79 -0.01006 -0.00000 -0.00128 0.00258 0.00131 -0.00876 D80 3.11442 -0.00003 -0.00334 0.00571 0.00237 3.11679 D81 -3.13438 0.00002 0.00255 -0.00439 -0.00184 -3.13621 D82 -0.00263 0.00005 0.00400 -0.00673 -0.00273 -0.00537 D83 0.00671 0.00001 0.00139 -0.00261 -0.00122 0.00549 D84 3.13845 0.00004 0.00284 -0.00495 -0.00211 3.13634 D85 0.00679 -0.00001 -0.00012 -0.00011 -0.00023 0.00656 D86 3.13925 -0.00002 -0.00056 0.00056 -0.00000 3.13925 D87 -3.11794 0.00002 0.00194 -0.00323 -0.00129 -3.11922 D88 0.01453 0.00001 0.00150 -0.00256 -0.00106 0.01346 D89 3.13824 0.00002 0.00159 -0.00289 -0.00129 3.13694 D90 -0.00006 0.00002 0.00144 -0.00241 -0.00096 -0.00103 D91 0.00577 0.00002 0.00200 -0.00351 -0.00151 0.00426 D92 -3.13254 0.00003 0.00185 -0.00303 -0.00117 -3.13371 D93 -3.14154 -0.00001 -0.00148 0.00286 0.00138 -3.14016 D94 0.00478 -0.00003 -0.00244 0.00418 0.00174 0.00652 D95 -0.00324 -0.00001 -0.00133 0.00239 0.00105 -0.00219 D96 -3.14010 -0.00004 -0.00229 0.00370 0.00141 -3.13870 D97 -0.00014 -0.00000 -0.00009 0.00014 0.00005 -0.00010 D98 -3.13185 -0.00003 -0.00153 0.00245 0.00093 -3.13092 D99 3.13671 0.00002 0.00086 -0.00116 -0.00030 3.13641 D100 0.00500 -0.00001 -0.00057 0.00115 0.00058 0.00558 D101 -3.12904 0.00008 0.00326 -0.00349 -0.00023 -3.12927 D102 0.01360 0.00016 0.00026 0.00294 0.00320 0.01680 D103 0.00590 -0.00026 -0.00460 0.00397 -0.00063 0.00527 D104 -3.13464 -0.00019 -0.00760 0.01040 0.00280 -3.13184 D105 -0.01410 0.00041 -0.00003 0.00424 0.00423 -0.00988 D106 3.12902 -0.00012 -0.00413 0.00471 0.00060 3.12962 D107 3.13429 0.00077 0.00804 -0.00339 0.00465 3.13893 D108 -0.00577 0.00024 0.00394 -0.00292 0.00102 -0.00475 D109 3.13852 0.00012 0.00235 -0.00240 -0.00006 3.13846 D110 -0.00226 0.00010 0.00227 -0.00262 -0.00035 -0.00261 D111 -0.00413 0.00004 0.00538 -0.00888 -0.00351 -0.00764 D112 3.13827 0.00002 0.00530 -0.00910 -0.00380 3.13447 D113 3.14050 0.00009 0.00096 -0.00028 0.00068 3.14118 D114 0.00169 -0.00007 -0.00152 0.00175 0.00023 0.00192 D115 -0.00191 0.00011 0.00104 -0.00006 0.00098 -0.00093 D116 -3.14072 -0.00005 -0.00144 0.00197 0.00053 -3.14019 D117 0.00216 -0.00014 -0.00179 0.00120 -0.00059 0.00157 D118 -3.13729 -0.00025 -0.00258 0.00087 -0.00171 -3.13899 D119 3.14094 0.00002 0.00072 -0.00085 -0.00013 3.14081 D120 0.00150 -0.00009 -0.00008 -0.00117 -0.00125 0.00025 D121 -3.13833 -0.00056 -0.00478 0.00080 -0.00398 3.14087 D122 0.00175 -0.00004 -0.00075 0.00034 -0.00041 0.00134 D123 0.00116 -0.00045 -0.00400 0.00111 -0.00289 -0.00173 D124 3.14124 0.00007 0.00004 0.00065 0.00068 -3.14126 Item Value Threshold Converged? Maximum Force 0.002576 0.000002 NO RMS Force 0.000553 0.000001 NO Maximum Displacement 0.434116 0.000006 NO RMS Displacement 0.113097 0.000004 NO Predicted change in Energy=-3.172877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966243 7.960162 6.720789 2 9 0 -1.991195 10.791327 2.765074 3 9 0 2.434008 9.303008 0.014900 4 8 0 1.082653 8.469202 4.538899 5 7 0 1.101294 11.271907 5.062561 6 7 0 2.120980 11.030521 5.912516 7 7 0 2.668835 12.684330 4.473573 8 7 0 -0.487980 7.384946 6.509882 9 7 0 3.767355 4.148245 11.947934 10 6 0 3.034546 11.899900 5.519611 11 6 0 1.443783 12.254093 4.213723 12 6 0 -0.116811 10.490845 5.115139 13 6 0 -0.054431 9.227993 4.212963 14 6 0 -1.356498 8.382485 4.412989 15 6 0 -1.394387 7.175629 3.468580 16 6 0 -1.474925 7.911412 5.837326 17 6 0 -2.185476 7.241934 8.064433 18 6 0 -0.864503 7.008968 7.781385 19 6 0 2.981952 4.637326 11.243089 20 6 0 0.123284 6.402978 8.683865 21 6 0 -0.116482 6.311349 10.063676 22 6 0 0.814896 5.729599 10.907029 23 6 0 2.015502 5.233031 10.377545 24 6 0 2.271534 5.323584 9.002198 25 6 0 1.329561 5.904559 8.168770 26 6 0 0.083955 9.646018 2.754680 27 6 0 1.209901 9.276360 2.017537 28 6 0 1.333886 9.673652 0.695763 29 6 0 0.371029 10.435473 0.053330 30 6 0 -0.758309 10.807495 0.774516 31 6 0 -0.880903 10.410443 2.096143 32 1 0 3.995302 11.974781 6.012077 33 1 0 0.777156 12.629002 3.449991 34 1 0 0.874763 8.029091 5.388519 35 1 0 -2.211977 9.026425 4.194706 36 1 0 -2.737555 7.015386 8.965646 37 1 0 -1.031259 6.710121 10.488798 38 1 0 0.620556 5.665865 11.972076 39 1 0 3.198868 4.937009 8.593159 40 1 0 1.521172 5.966655 7.103488 41 1 0 1.981696 8.675458 2.482253 42 1 0 0.500401 10.727462 -0.982828 43 1 0 -1.545331 11.401238 0.323128 44 1 0 -0.953776 11.129149 4.830860 45 1 0 -0.249211 10.190359 6.154907 46 1 0 -0.524171 6.535464 3.632321 47 1 0 -2.298257 6.587692 3.644509 48 1 0 -1.398547 7.503077 2.425937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961239 0.000000 3 F 8.714063 5.418576 0.000000 4 O 4.627453 4.241139 4.794576 0.000000 5 N 5.501112 3.882382 5.579566 2.851267 0.000000 6 N 5.996686 5.183974 6.153385 3.086309 1.349240 7 N 7.689073 5.312091 5.600736 4.504170 2.190669 8 N 2.552869 5.280783 7.375755 2.743587 4.441734 9 N 9.337832 12.712842 13.067008 8.987329 10.259766 10 C 7.278312 5.837335 6.116071 4.067109 2.083442 11 C 6.646168 4.004665 5.226811 3.815961 1.342577 12 C 4.135424 3.020995 5.824952 2.420291 1.447965 13 C 4.046633 2.879488 4.880746 1.405332 2.497019 14 C 2.845273 2.986802 5.878647 2.443937 3.848564 15 C 3.696361 3.731537 5.577657 2.992430 5.054571 16 C 1.734046 4.242544 7.149611 2.922027 4.304659 17 C 1.711966 6.381155 9.506978 4.961475 6.004563 18 C 2.539084 6.382715 8.744203 4.054308 5.424852 19 C 8.177620 11.596580 12.171321 7.952155 9.260317 20 C 3.977898 7.665554 9.428710 4.729736 6.146285 21 C 4.691973 8.766661 10.790408 6.051232 7.148515 22 C 6.066055 9.989328 11.577100 6.937593 8.059591 23 C 6.754768 10.241972 11.141107 6.740385 8.096471 24 C 6.292112 9.325706 9.830245 5.588325 7.229989 25 C 4.977558 8.006738 8.902520 4.451328 6.205568 26 C 5.279757 2.370250 3.625852 2.359180 3.000801 27 C 6.425974 3.619524 2.347275 2.650465 3.642275 28 C 7.597901 4.072764 1.345816 4.035284 4.655904 29 C 7.856179 3.613902 2.353686 4.949036 5.130818 30 C 6.952729 2.341493 3.609901 4.798681 4.696927 31 C 5.633815 1.351032 4.067754 3.686601 3.670266 32 H 8.067376 6.912434 6.748492 4.789871 3.125843 33 H 6.819767 3.392629 5.060360 4.310799 2.132405 34 H 4.066082 4.767193 5.738457 0.979168 3.267020 35 H 2.843752 2.281988 6.255594 3.359100 4.095501 36 H 2.446279 7.298074 10.587451 6.025251 6.934609 37 H 4.416408 8.788267 11.332858 6.554714 7.402819 38 H 6.760543 10.856357 12.628993 7.957660 8.910680 39 H 7.117150 9.755838 9.655749 5.778562 7.549561 40 H 4.925182 7.378077 7.887496 3.610007 5.699770 41 H 6.554307 4.510073 2.585776 2.254022 3.764922 42 H 8.889391 4.500988 2.600648 5.994016 6.099526 43 H 7.402031 2.556147 4.509182 5.768524 5.429878 44 H 4.202897 2.336201 6.164847 3.362678 2.073012 45 H 3.560374 3.858321 6.759197 2.710669 2.046175 46 H 4.187137 4.584392 5.431009 2.672660 5.207842 47 H 3.434149 4.305605 6.552964 3.971217 5.959000 48 H 4.594817 3.358397 4.872508 3.399170 5.234985 6 7 8 9 10 6 N 0.000000 7 N 2.259598 0.000000 8 N 4.522581 6.495807 0.000000 9 N 9.300675 11.399016 7.626043 0.000000 10 C 1.320908 1.357670 5.811509 10.096956 0.000000 11 C 2.200368 1.324152 5.719497 11.442106 2.088378 12 C 2.436138 3.603166 3.424863 10.099625 3.475642 13 C 3.296968 4.407988 2.976680 10.011976 4.288146 14 C 4.620987 5.891761 2.479186 10.047788 5.733941 15 C 5.761147 6.918494 3.180393 10.378250 6.792710 16 C 4.760779 6.466166 1.305204 8.887208 6.028623 17 C 6.126149 8.128855 2.306203 7.751690 7.444555 18 C 5.345902 7.458943 1.378350 6.855507 6.651272 19 C 8.368347 10.520392 6.480208 1.163127 9.246943 20 C 5.751984 7.978832 2.462541 5.386763 6.978832 21 C 6.671503 8.923123 3.730961 4.828421 7.861896 22 C 7.399378 9.653741 4.875712 3.507304 8.486680 23 C 7.318367 9.529196 5.084976 2.590728 8.311745 24 C 6.491373 8.651408 4.251561 3.506603 7.480544 25 C 5.656193 7.836672 2.871744 4.827997 6.772676 26 C 4.004777 4.343678 4.420531 11.327350 4.629342 27 C 4.367837 4.446893 5.161532 11.465205 4.740972 28 C 5.447487 5.011798 6.508560 12.769622 5.578345 29 C 6.143815 5.465878 7.192403 13.876090 6.254526 30 C 5.893987 5.380599 6.684410 13.772165 6.172116 31 C 4.894946 4.839770 5.365548 12.564999 5.410115 32 H 2.101101 2.151736 6.435388 9.825529 1.082212 33 H 3.228781 2.151564 6.201905 12.372532 3.148129 34 H 3.291840 5.072186 1.878682 8.151931 4.434525 35 H 5.073636 6.105764 3.320641 10.938995 6.126845 36 H 7.003447 9.030210 3.350811 7.708982 8.309680 37 H 7.038808 9.250124 4.072139 5.631961 8.255749 38 H 8.230983 10.472910 5.832637 3.493723 9.291117 39 H 6.743781 8.790501 4.891349 3.492827 7.612855 40 H 5.236499 7.304844 2.529943 5.640976 6.324743 41 H 4.163222 4.528639 4.897603 10.643465 4.553138 42 H 7.089702 6.189002 8.263777 14.871573 7.076596 43 H 6.694813 6.052415 7.451478 14.695805 6.944593 44 H 3.260955 3.958478 4.129787 11.030633 4.120090 45 H 2.526347 4.190676 2.837845 9.284348 3.756220 46 H 5.692245 6.979366 3.000548 9.657403 6.708465 47 H 6.664250 7.907486 3.481821 10.568322 7.757212 48 H 6.081624 6.897955 4.185891 11.340629 6.968155 11 12 13 14 15 11 C 0.000000 12 C 2.521319 0.000000 13 C 3.376674 1.553258 0.000000 14 C 4.782324 2.544606 1.565334 0.000000 15 C 5.865257 3.915866 2.561598 1.532920 0.000000 16 C 5.478486 3.003248 2.527794 1.504882 2.481697 17 C 7.288431 4.851096 4.829038 3.914218 4.663912 18 C 6.750388 4.448751 4.279477 3.670790 4.348429 19 C 10.478220 9.023181 8.928411 8.916200 9.275684 20 C 7.480737 5.431769 5.291621 4.934428 5.486302 21 C 8.483665 6.477361 6.537698 6.144713 6.773131 22 C 9.368290 7.555365 7.602961 7.343385 7.893190 23 C 9.360281 7.738494 7.631934 7.540913 7.945742 24 C 8.464432 6.893040 6.602370 6.601539 6.891296 25 C 7.481446 5.696550 5.348744 5.240317 5.579184 26 C 3.283290 2.515115 1.523313 2.534050 2.966137 27 C 3.707401 3.581937 2.533924 3.622652 3.647042 28 C 4.364263 4.722627 3.807457 4.766870 4.622998 29 C 4.665517 5.085564 4.352191 5.119153 5.040556 30 C 4.332435 4.399180 3.848790 4.413274 4.566512 31 C 3.645182 3.115226 2.561673 3.115539 3.551235 32 H 3.134062 4.462739 5.213636 6.641042 7.651796 33 H 1.080848 2.853701 3.583368 4.848995 5.869857 34 H 4.422055 2.667994 1.919036 2.460705 3.092507 35 H 4.876759 2.716881 2.167018 1.092773 2.149688 36 H 8.216350 5.811499 5.889209 4.950046 5.661052 37 H 8.731439 6.633725 6.832275 6.310153 7.044999 38 H 10.211488 8.416753 8.564356 8.272155 8.868417 39 H 8.706291 7.344076 6.941370 7.077887 7.236762 40 H 6.920160 5.206229 4.634003 4.621255 4.814006 41 H 4.011729 3.825108 2.728821 3.867443 3.823646 42 H 5.497700 6.133688 5.436220 6.169427 6.001731 43 H 4.979849 5.082603 4.698574 5.086796 5.269955 44 H 2.719309 1.090301 2.192034 2.807306 4.204791 45 H 3.300518 1.090385 2.176060 2.743860 4.197187 46 H 6.075656 4.243788 2.794193 2.171105 1.092657 47 H 6.814321 4.707022 3.511279 2.167661 1.092521 48 H 5.817832 4.219171 2.824082 2.173362 1.092860 16 17 18 19 20 16 C 0.000000 17 C 2.431685 0.000000 18 C 2.228539 1.370897 0.000000 19 C 7.733412 6.602284 5.692389 0.000000 20 C 3.596169 2.533361 1.468815 4.223640 0.000000 21 C 4.718856 3.023854 2.501011 3.713982 1.403482 22 C 5.975406 4.401107 3.771845 2.449924 2.423680 23 C 6.322214 5.199461 4.264789 1.427605 2.796035 24 C 5.545198 4.942106 3.763726 2.448926 2.425160 25 C 4.162720 3.762306 2.486706 3.713181 1.403156 26 C 3.865445 6.254871 5.755117 10.273191 6.758260 27 C 4.864377 7.227201 6.531934 10.477195 7.340095 28 C 6.118053 8.520355 7.882861 11.803677 8.716228 29 C 6.575183 8.995119 8.543436 12.870358 9.529350 30 C 5.876468 8.239716 7.970966 12.714226 9.095866 31 C 4.538112 6.881994 6.625125 11.485519 7.776004 32 H 6.816515 8.050716 7.169900 9.067999 7.292185 33 H 5.746902 7.687052 7.282912 11.378065 8.159924 34 H 2.395059 4.140675 3.129138 7.086628 3.750769 35 H 2.117711 4.261443 4.330137 9.793916 5.699866 36 H 3.490485 1.080879 2.216041 6.599597 2.939191 37 H 4.824535 2.737260 2.728956 4.579443 2.164507 38 H 6.860662 5.062359 4.644482 2.676847 3.406310 39 H 6.187571 5.880765 4.632816 2.675629 3.408300 40 H 3.789702 4.035962 2.690243 4.586643 2.154544 41 H 4.877346 7.112036 6.241702 9.698415 6.861330 42 H 7.638491 10.060605 9.617775 13.882395 10.596619 43 H 6.526118 8.811209 8.682233 13.619558 9.882753 44 H 3.411510 5.204184 5.068478 9.937324 6.192124 45 H 2.607073 4.011063 3.625640 8.195498 4.569315 46 H 2.767529 4.785671 4.189841 8.591834 5.094590 47 H 2.690457 4.469505 4.398507 9.456371 5.594023 48 H 3.436589 5.699130 5.404643 10.253949 6.533594 21 22 23 24 25 21 C 0.000000 22 C 1.384609 0.000000 23 C 2.409697 1.402993 0.000000 24 C 2.793750 2.432083 1.401903 0.000000 25 C 2.418096 2.791694 2.408350 1.385441 0.000000 26 C 8.036268 9.073775 9.017394 7.905720 6.697942 27 C 8.677035 9.579072 9.321332 8.095492 7.015770 28 C 10.058153 10.958780 10.673360 9.423329 8.369702 29 C 10.837577 11.838287 11.677290 10.479769 9.343893 30 C 10.340007 11.442369 11.444948 10.341565 9.114438 31 C 8.992690 10.120165 10.187069 9.138248 7.878194 32 H 8.086821 8.548557 8.272128 7.493371 6.971736 33 H 9.189785 10.159261 10.209058 9.296735 8.233478 34 H 5.078414 5.978729 5.831776 4.725400 3.528495 35 H 6.797613 8.067608 8.395767 7.544858 6.171039 36 H 2.927688 4.247602 5.268946 5.287202 4.290732 37 H 1.084695 2.131813 3.387761 3.878261 3.406601 38 H 2.145196 1.084507 2.162349 3.415123 3.876184 39 H 3.878503 3.415482 2.161485 1.084759 2.147224 40 H 3.400506 3.875816 3.391462 2.140487 1.084157 41 H 8.213972 9.000909 8.613192 7.336807 6.359217 42 H 11.912508 12.901404 12.709932 11.490846 10.377844 43 H 11.082728 12.237529 12.321429 11.261998 10.001630 44 H 7.162026 8.318845 8.622444 7.842657 6.606938 45 H 5.508431 6.604042 6.894541 6.176303 4.991618 46 H 6.448160 7.440692 7.324228 6.174155 4.941026 47 H 6.785441 7.948097 8.110326 7.154424 5.839236 48 H 7.835748 8.942789 8.946334 7.840082 6.555758 26 27 28 29 30 26 C 0.000000 27 C 1.395630 0.000000 28 C 2.408782 1.385749 0.000000 29 C 2.828947 2.430094 1.385708 0.000000 30 C 2.445299 2.786275 2.380984 1.390652 0.000000 31 C 1.396054 2.379871 2.721988 2.396048 1.385416 32 H 5.597536 5.567431 6.375071 7.142233 7.168781 33 H 3.140410 3.671430 4.077967 4.063720 3.582416 34 H 3.190131 3.609920 4.993729 5.874407 5.628097 35 H 2.780085 4.063470 5.023410 5.080190 4.121051 36 H 7.311445 8.304856 9.593434 10.039405 9.240785 37 H 8.347441 9.130753 10.501427 11.168869 10.546575 38 H 10.054349 10.605463 11.988596 12.840090 12.398507 39 H 8.121902 8.125563 9.395893 10.543171 10.547656 40 H 5.874984 6.076013 7.405122 8.426024 8.287681 41 H 2.148866 1.082918 2.146531 3.404639 3.869054 42 H 3.913044 3.407532 2.150089 1.084259 2.163103 43 H 3.412890 3.870069 3.378358 2.162852 1.084291 44 H 2.754466 4.003637 4.944784 5.006104 4.073768 45 H 3.459602 4.481321 5.707490 6.137916 5.439544 46 H 3.288711 3.623127 4.682304 5.368485 5.145107 47 H 3.977447 4.709899 5.604526 5.901446 5.330576 48 H 2.626419 3.180460 3.895008 4.166486 3.749170 31 32 33 34 35 31 C 0.000000 32 H 6.446632 0.000000 33 H 3.082867 4.165183 0.000000 34 H 4.426391 5.069030 4.992654 0.000000 35 H 2.844509 7.108161 4.740050 3.456563 0.000000 36 H 7.884392 8.868513 8.619067 5.183847 5.204073 37 H 9.173421 8.545407 9.372743 5.602271 6.809916 38 H 11.058908 9.311977 11.006167 6.999477 8.933313 39 H 9.424130 7.538337 9.564707 5.023162 8.083747 40 H 7.112715 6.588633 7.634688 2.759095 5.635566 41 H 3.369530 5.234482 4.244755 3.176393 4.543410 42 H 3.389478 7.918260 4.831390 6.929316 6.087477 43 H 2.136990 7.961892 4.083948 6.548773 4.590563 44 H 2.828519 5.157881 2.674412 3.642101 2.531642 45 H 4.113518 4.606567 3.783778 2.553771 3.008252 46 H 4.183607 7.461572 6.233611 2.696696 3.061022 47 H 4.361165 8.615973 6.781845 3.897083 2.501516 48 H 2.971447 7.870841 5.661932 3.771143 2.472004 36 37 38 39 40 36 H 0.000000 37 H 2.307515 0.000000 38 H 4.704969 2.453380 0.000000 39 H 6.300755 4.962998 4.312309 0.000000 40 H 4.764895 4.304413 4.960316 2.468594 0.000000 41 H 8.189112 8.777540 10.048238 7.266408 5.376384 42 H 11.101171 12.250845 13.909124 11.511325 9.439055 43 H 9.764743 11.207663 13.163722 11.518989 9.214739 44 H 6.099293 7.179560 9.128141 8.351165 6.159672 45 H 4.916560 5.613044 7.420714 6.740328 4.676937 46 H 5.794286 6.877421 8.462749 6.405154 4.068903 47 H 5.356342 6.961650 8.872294 7.578409 5.190208 48 H 6.693174 8.110080 9.928791 8.108980 5.724057 41 42 43 44 45 41 H 0.000000 42 H 4.290891 0.000000 43 H 4.952941 2.518832 0.000000 44 H 4.489271 6.006242 4.554516 0.000000 45 H 4.556343 7.197059 6.095556 1.769418 0.000000 46 H 3.490215 6.318401 5.972377 4.766865 4.449416 47 H 4.901796 6.810464 5.896499 4.882611 4.845606 48 H 3.578225 5.061851 4.431593 4.373771 4.737897 46 47 48 46 H 0.000000 47 H 1.774897 0.000000 48 H 1.776561 1.769837 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2282602 0.0720739 0.0654490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2067136471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.033108 -0.002443 -0.000556 Rot= 0.999999 -0.000203 -0.000502 0.000959 Ang= -0.13 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2759 2742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2333 2125. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75133090 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0071 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000544352 0.001001190 -0.000261924 2 9 -0.000891270 0.000617086 0.000646327 3 9 -0.001772632 0.000580489 0.000844955 4 8 -0.002880397 0.000494368 0.000488287 5 7 -0.000637186 -0.001795965 0.001489657 6 7 -0.000286460 -0.000926373 0.000418389 7 7 -0.001692466 -0.000554511 -0.000538452 8 7 -0.000552006 0.001042215 0.000652111 9 7 -0.000877760 0.000742628 -0.000855420 10 6 -0.001596673 0.000309060 -0.000945001 11 6 0.002611285 0.001979826 0.000340020 12 6 0.001854725 -0.000005199 -0.000413310 13 6 0.001075846 -0.000256749 0.000373700 14 6 0.000802365 -0.000002790 0.000322632 15 6 -0.000158594 -0.000355598 0.000300358 16 6 0.000665563 -0.000748283 -0.000701357 17 6 -0.000046339 -0.000269110 -0.000060316 18 6 0.000515002 -0.000023783 -0.000293572 19 6 0.001368333 -0.001307509 0.001503375 20 6 0.000509562 -0.000069907 0.000164417 21 6 0.000648271 -0.000389331 -0.000976604 22 6 0.000383844 0.000014117 -0.001257602 23 6 0.000081829 0.000154559 0.000037339 24 6 -0.001303919 0.000431266 0.000831466 25 6 -0.000802450 0.000215673 0.000249288 26 6 0.000089127 -0.000127942 -0.000840072 27 6 -0.000263965 0.000009444 0.000350886 28 6 0.001788392 -0.000439544 -0.001103549 29 6 0.000040900 -0.000113269 -0.000013843 30 6 0.000090189 -0.000122594 0.000234117 31 6 0.000893082 0.000068775 -0.000461802 32 1 -0.000222387 -0.000027871 -0.000151558 33 1 0.000194751 0.000021372 -0.000431594 34 1 0.001387607 -0.000537544 -0.000862652 35 1 -0.000261308 0.000427577 -0.000150270 36 1 0.000184512 -0.000091988 -0.000136050 37 1 -0.000185345 0.000254828 -0.000138516 38 1 0.000454140 -0.000187421 0.000084143 39 1 0.000063875 -0.000017082 0.000400397 40 1 -0.000326174 0.000337803 -0.000146331 41 1 -0.000034892 0.000242685 0.000225820 42 1 0.000217498 -0.000101494 0.000115015 43 1 -0.000168152 0.000016481 0.000139228 44 1 -0.000471018 0.000297204 -0.000645598 45 1 -0.000031823 -0.000399903 0.000857941 46 1 0.000157787 0.000219524 0.000016521 47 1 -0.000152936 -0.000392708 0.000068816 48 1 0.000082017 -0.000213703 0.000230190 ------------------------------------------------------------------- Cartesian Forces: Max 0.002880397 RMS 0.000738249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002801591 RMS 0.000535841 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= -5.41D-05 DEPred=-3.17D-04 R= 1.70D-01 Trust test= 1.70D-01 RLast= 2.65D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00242 0.00332 0.00460 0.00608 0.00811 Eigenvalues --- 0.01094 0.01177 0.01284 0.01492 0.01583 Eigenvalues --- 0.01703 0.01719 0.01764 0.01802 0.01868 Eigenvalues --- 0.02018 0.02080 0.02088 0.02141 0.02148 Eigenvalues --- 0.02181 0.02183 0.02186 0.02191 0.02213 Eigenvalues --- 0.02218 0.02221 0.02236 0.02243 0.02252 Eigenvalues --- 0.02263 0.02269 0.02283 0.02354 0.02467 Eigenvalues --- 0.02480 0.02535 0.02562 0.04203 0.04506 Eigenvalues --- 0.04924 0.05374 0.05469 0.05562 0.05647 Eigenvalues --- 0.05903 0.06640 0.07283 0.09585 0.12591 Eigenvalues --- 0.15483 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16053 0.16407 0.16468 Eigenvalues --- 0.17635 0.18756 0.20278 0.21905 0.22070 Eigenvalues --- 0.22294 0.22705 0.23226 0.23518 0.23697 Eigenvalues --- 0.23730 0.24312 0.24617 0.24934 0.24990 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25160 Eigenvalues --- 0.26199 0.27373 0.28103 0.29171 0.29314 Eigenvalues --- 0.30512 0.31221 0.33508 0.34258 0.34433 Eigenvalues --- 0.34485 0.34564 0.34642 0.34690 0.35322 Eigenvalues --- 0.35412 0.35420 0.35454 0.35474 0.35503 Eigenvalues --- 0.35596 0.35704 0.35845 0.35872 0.35972 Eigenvalues --- 0.36318 0.39552 0.41169 0.41736 0.42472 Eigenvalues --- 0.42949 0.43063 0.44675 0.45513 0.46392 Eigenvalues --- 0.46745 0.46818 0.47005 0.47055 0.47658 Eigenvalues --- 0.47852 0.48140 0.48388 0.49434 0.52172 Eigenvalues --- 0.52295 0.53956 0.54446 0.56758 0.59706 Eigenvalues --- 0.63143 0.64100 1.26789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.46563998D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31261 0.23392 0.17345 0.28001 Iteration 1 RMS(Cart)= 0.06449083 RMS(Int)= 0.00034921 Iteration 2 RMS(Cart)= 0.00113469 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27687 0.00014 0.00401 0.00000 0.00401 3.28088 R2 3.23515 0.00050 0.00196 0.00000 0.00196 3.23711 R3 2.55308 0.00123 0.00319 0.00000 0.00319 2.55627 R4 2.54322 -0.00204 -0.00622 0.00000 -0.00622 2.53700 R5 2.65569 -0.00127 -0.00592 0.00000 -0.00592 2.64977 R6 1.85036 -0.00080 -0.00510 0.00000 -0.00510 1.84525 R7 2.54969 -0.00107 -0.00050 0.00000 -0.00050 2.54920 R8 2.53710 0.00157 0.00397 0.00000 0.00397 2.54107 R9 2.73626 -0.00192 -0.00607 0.00000 -0.00607 2.73019 R10 2.49615 -0.00010 -0.00048 0.00000 -0.00048 2.49567 R11 2.56562 -0.00037 -0.00057 0.00000 -0.00057 2.56505 R12 2.50228 -0.00280 -0.00503 0.00000 -0.00503 2.49725 R13 2.46648 -0.00077 -0.00238 0.00000 -0.00238 2.46410 R14 2.60470 -0.00087 -0.00107 0.00000 -0.00107 2.60364 R15 2.19799 -0.00142 -0.00108 0.00000 -0.00108 2.19691 R16 2.04509 -0.00027 -0.00050 0.00000 -0.00050 2.04458 R17 2.04251 0.00019 0.00049 0.00000 0.00049 2.04300 R18 2.93523 -0.00090 -0.00039 0.00000 -0.00039 2.93484 R19 2.06037 0.00070 0.00135 0.00000 0.00135 2.06172 R20 2.06053 0.00093 0.00138 0.00000 0.00138 2.06190 R21 2.95805 -0.00102 -0.00138 0.00000 -0.00138 2.95667 R22 2.87864 0.00004 0.00074 0.00000 0.00074 2.87938 R23 2.89680 0.00021 -0.00022 0.00000 -0.00022 2.89658 R24 2.84381 -0.00121 -0.00209 0.00000 -0.00209 2.84172 R25 2.06504 0.00049 0.00123 0.00000 0.00123 2.06627 R26 2.06482 0.00000 -0.00037 0.00000 -0.00037 2.06445 R27 2.06457 0.00035 0.00051 0.00000 0.00051 2.06508 R28 2.06521 -0.00028 -0.00001 0.00000 -0.00001 2.06519 R29 2.59062 0.00015 0.00010 0.00000 0.00010 2.59072 R30 2.04257 -0.00019 -0.00036 0.00000 -0.00036 2.04221 R31 2.77566 -0.00013 -0.00003 0.00000 -0.00003 2.77563 R32 2.69778 0.00096 0.00164 0.00000 0.00164 2.69943 R33 2.65220 -0.00106 -0.00166 0.00000 -0.00166 2.65054 R34 2.65158 -0.00142 -0.00181 0.00000 -0.00181 2.64977 R35 2.61653 0.00025 -0.00023 0.00000 -0.00023 2.61630 R36 2.04978 0.00020 0.00066 0.00000 0.00066 2.05043 R37 2.65127 -0.00108 -0.00121 0.00000 -0.00121 2.65007 R38 2.04942 0.00001 0.00028 0.00000 0.00028 2.04970 R39 2.64921 -0.00080 -0.00126 0.00000 -0.00126 2.64795 R40 2.61810 0.00039 -0.00006 0.00000 -0.00006 2.61804 R41 2.04990 -0.00009 0.00015 0.00000 0.00015 2.05004 R42 2.04876 0.00010 0.00013 0.00000 0.00013 2.04889 R43 2.63736 -0.00052 -0.00058 0.00000 -0.00058 2.63678 R44 2.63816 -0.00004 -0.00041 0.00000 -0.00041 2.63775 R45 2.61869 0.00007 0.00075 0.00000 0.00075 2.61943 R46 2.04642 -0.00006 -0.00009 0.00000 -0.00009 2.04633 R47 2.61861 -0.00020 0.00056 0.00000 0.00056 2.61917 R48 2.62795 0.00024 -0.00016 0.00000 -0.00016 2.62779 R49 2.04895 -0.00011 -0.00005 0.00000 -0.00005 2.04890 R50 2.61806 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-2.95328 D8 0.00187 0.00006 0.00143 0.00000 0.00144 0.00331 D9 3.10606 0.00009 -0.00319 0.00000 -0.00321 3.10285 D10 -0.00363 -0.00001 -0.00110 0.00000 -0.00110 -0.00473 D11 -3.12510 -0.00020 -0.00813 0.00000 -0.00813 -3.13323 D12 -3.10388 -0.00003 0.00441 0.00000 0.00441 -3.09947 D13 0.05783 -0.00022 -0.00261 0.00000 -0.00262 0.05521 D14 -1.56062 -0.00005 -0.01769 0.00000 -0.01769 -1.57830 D15 2.57318 0.00010 -0.01585 0.00000 -0.01585 2.55733 D16 0.53597 -0.00007 -0.01883 0.00000 -0.01883 0.51715 D17 1.53551 -0.00001 -0.02360 0.00000 -0.02360 1.51190 D18 -0.61388 0.00014 -0.02177 0.00000 -0.02177 -0.63565 D19 -2.65109 -0.00003 -0.02474 0.00000 -0.02474 -2.67583 D20 0.00044 -0.00010 -0.00137 0.00000 -0.00137 -0.00093 D21 3.13255 0.00002 -0.00027 0.00000 -0.00027 3.13228 D22 -0.00252 0.00010 0.00074 0.00000 0.00074 -0.00178 D23 -3.13444 -0.00003 -0.00039 0.00000 -0.00039 -3.13483 D24 0.00359 -0.00005 0.00024 0.00000 0.00024 0.00382 D25 3.12413 0.00015 0.00758 0.00000 0.00758 3.13172 D26 -0.01689 0.00037 0.00641 0.00000 0.00640 -0.01049 D27 -3.11708 -0.00009 -0.00751 0.00000 -0.00750 -3.12458 D28 0.01811 -0.00011 -0.00368 0.00000 -0.00367 0.01444 D29 -3.13627 -0.00015 -0.00500 0.00000 -0.00500 -3.14126 D30 0.94372 -0.00005 -0.02301 0.00000 -0.02301 0.92071 D31 3.06331 -0.00052 -0.02589 0.00000 -0.02589 3.03742 D32 -1.10784 0.00011 -0.02378 0.00000 -0.02378 -1.13162 D33 3.07227 0.00006 -0.01933 0.00000 -0.01933 3.05294 D34 -1.09132 -0.00041 -0.02221 0.00000 -0.02221 -1.11353 D35 1.02071 0.00022 -0.02010 0.00000 -0.02010 1.00061 D36 -1.12269 -0.00001 -0.01949 0.00000 -0.01949 -1.14218 D37 0.99690 -0.00048 -0.02237 0.00000 -0.02237 0.97453 D38 3.10893 0.00014 -0.02026 0.00000 -0.02026 3.08867 D39 -1.10468 0.00084 0.04920 0.00000 0.04920 -1.05549 D40 1.03072 0.00085 0.04475 0.00000 0.04474 1.07545 D41 3.09481 0.00025 0.04396 0.00000 0.04396 3.13877 D42 3.06859 0.00073 0.04703 0.00000 0.04704 3.11563 D43 -1.07920 0.00073 0.04258 0.00000 0.04258 -1.03662 D44 0.98490 0.00013 0.04179 0.00000 0.04180 1.02670 D45 0.96274 0.00081 0.04690 0.00000 0.04691 1.00965 D46 3.09814 0.00081 0.04245 0.00000 0.04245 3.14058 D47 -1.12095 0.00021 0.04166 0.00000 0.04167 -1.07929 D48 -0.01425 -0.00012 -0.00663 0.00000 -0.00664 -0.02088 D49 3.13481 0.00011 -0.00065 0.00000 -0.00065 3.13415 D50 2.06353 0.00053 -0.00295 0.00000 -0.00295 2.06058 D51 -1.07060 0.00077 0.00303 0.00000 0.00303 -1.06757 D52 -2.11701 -0.00023 -0.00214 0.00000 -0.00214 -2.11915 D53 1.03205 0.00000 0.00384 0.00000 0.00384 1.03589 D54 1.02148 -0.00060 -0.01239 0.00000 -0.01240 1.00909 D55 3.11611 -0.00065 -0.01136 0.00000 -0.01136 3.10475 D56 -1.08075 -0.00043 -0.00746 0.00000 -0.00746 -1.08821 D57 -1.12658 0.00024 -0.00448 0.00000 -0.00448 -1.13107 D58 0.96805 0.00019 -0.00345 0.00000 -0.00345 0.96460 D59 3.05437 0.00041 0.00045 0.00000 0.00045 3.05482 D60 3.09632 0.00005 -0.00831 0.00000 -0.00831 3.08801 D61 -1.09224 0.00000 -0.00728 0.00000 -0.00727 -1.09951 D62 0.99408 0.00023 -0.00338 0.00000 -0.00338 0.99071 D63 2.38752 -0.00039 -0.00895 0.00000 -0.00895 2.37858 D64 -0.79921 0.00013 0.00628 0.00000 0.00628 -0.79293 D65 -1.74025 -0.00005 -0.01480 0.00000 -0.01480 -1.75506 D66 1.35620 0.00047 0.00042 0.00000 0.00042 1.35662 D67 0.32633 0.00015 -0.00896 0.00000 -0.00896 0.31737 D68 -2.86041 0.00067 0.00626 0.00000 0.00627 -2.85414 D69 -0.01093 -0.00020 -0.00073 0.00000 -0.00073 -0.01165 D70 -3.13875 -0.00015 0.00071 0.00000 0.00071 -3.13804 D71 3.10573 -0.00002 -0.00219 0.00000 -0.00220 3.10353 D72 -0.02210 0.00003 -0.00076 0.00000 -0.00076 -0.02285 D73 2.86479 0.00009 -0.00067 0.00000 -0.00067 2.86412 D74 -0.27670 0.00007 -0.00213 0.00000 -0.00213 -0.27882 D75 -0.29129 0.00003 -0.00217 0.00000 -0.00217 -0.29346 D76 2.85042 0.00002 -0.00363 0.00000 -0.00363 2.84679 D77 3.13295 -0.00003 -0.00333 0.00000 -0.00333 3.12962 D78 -0.02469 -0.00008 -0.00583 0.00000 -0.00583 -0.03052 D79 -0.00876 -0.00002 -0.00189 0.00000 -0.00189 -0.01064 D80 3.11679 -0.00007 -0.00439 0.00000 -0.00439 3.11240 D81 -3.13621 0.00004 0.00336 0.00000 0.00336 -3.13286 D82 -0.00537 0.00010 0.00513 0.00000 0.00513 -0.00023 D83 0.00549 0.00003 0.00194 0.00000 0.00194 0.00742 D84 3.13634 0.00008 0.00371 0.00000 0.00371 3.14005 D85 0.00656 -0.00001 0.00003 0.00000 0.00003 0.00659 D86 3.13925 -0.00002 -0.00052 0.00000 -0.00052 3.13873 D87 -3.11922 0.00004 0.00253 0.00000 0.00253 -3.11670 D88 0.01346 0.00003 0.00198 0.00000 0.00198 0.01544 D89 3.13694 0.00003 0.00215 0.00000 0.00215 3.13909 D90 -0.00103 0.00004 0.00182 0.00000 0.00182 0.00080 D91 0.00426 0.00004 0.00266 0.00000 0.00267 0.00693 D92 -3.13371 0.00004 0.00234 0.00000 0.00234 -3.13137 D93 -3.14016 -0.00003 -0.00210 0.00000 -0.00210 3.14092 D94 0.00652 -0.00006 -0.00317 0.00000 -0.00317 0.00334 D95 -0.00219 -0.00003 -0.00178 0.00000 -0.00178 -0.00397 D96 -3.13870 -0.00006 -0.00285 0.00000 -0.00285 -3.14155 D97 -0.00010 0.00000 -0.00011 0.00000 -0.00011 -0.00021 D98 -3.13092 -0.00005 -0.00186 0.00000 -0.00186 -3.13279 D99 3.13641 0.00003 0.00095 0.00000 0.00094 3.13736 D100 0.00558 -0.00002 -0.00080 0.00000 -0.00080 0.00478 D101 -3.12927 0.00006 0.00273 0.00000 0.00273 -3.12654 D102 0.01680 0.00000 -0.00236 0.00000 -0.00237 0.01443 D103 0.00527 -0.00017 -0.00293 0.00000 -0.00293 0.00234 D104 -3.13184 -0.00022 -0.00802 0.00000 -0.00803 -3.13987 D105 -0.00988 0.00006 -0.00326 0.00000 -0.00326 -0.01314 D106 3.12962 -0.00006 -0.00361 0.00000 -0.00361 3.12601 D107 3.13893 0.00029 0.00254 0.00000 0.00254 3.14148 D108 -0.00475 0.00017 0.00220 0.00000 0.00220 -0.00256 D109 3.13846 0.00007 0.00182 0.00000 0.00182 3.14029 D110 -0.00261 0.00005 0.00189 0.00000 0.00189 -0.00072 D111 -0.00764 0.00013 0.00696 0.00000 0.00695 -0.00069 D112 3.13447 0.00011 0.00703 0.00000 0.00702 3.14149 D113 3.14118 0.00005 0.00016 0.00000 0.00016 3.14134 D114 0.00192 -0.00005 -0.00140 0.00000 -0.00140 0.00052 D115 -0.00093 0.00007 0.00009 0.00000 0.00009 -0.00084 D116 -3.14019 -0.00003 -0.00147 0.00000 -0.00147 3.14152 D117 0.00157 -0.00007 -0.00089 0.00000 -0.00089 0.00068 D118 -3.13899 -0.00010 -0.00066 0.00000 -0.00066 -3.13965 D119 3.14081 0.00002 0.00069 0.00000 0.00068 3.14149 D120 0.00025 -0.00001 0.00092 0.00000 0.00091 0.00116 D121 3.14087 -0.00017 -0.00062 0.00000 -0.00062 3.14025 D122 0.00134 -0.00005 -0.00029 0.00000 -0.00029 0.00106 D123 -0.00173 -0.00014 -0.00085 0.00000 -0.00085 -0.00258 D124 -3.14126 -0.00002 -0.00051 0.00000 -0.00051 3.14141 Item Value Threshold Converged? Maximum Force 0.002802 0.000002 NO RMS Force 0.000536 0.000001 NO Maximum Displacement 0.273995 0.000006 NO RMS Displacement 0.064708 0.000004 NO Predicted change in Energy=-2.192426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969622 7.945992 6.682579 2 9 0 -2.011822 10.799902 2.803206 3 9 0 2.379398 9.394696 -0.043221 4 8 0 1.080870 8.424026 4.466677 5 7 0 1.120346 11.194059 5.092834 6 7 0 2.119585 10.922615 5.957460 7 7 0 2.724996 12.581749 4.548109 8 7 0 -0.486136 7.380543 6.491376 9 7 0 3.763613 4.237608 11.989899 10 6 0 3.055977 11.778925 5.591360 11 6 0 1.499251 12.180097 4.260780 12 6 0 -0.106334 10.431180 5.116993 13 6 0 -0.055899 9.193398 4.180339 14 6 0 -1.353181 8.341043 4.376626 15 6 0 -1.369285 7.123655 3.445397 16 6 0 -1.473032 7.885200 5.804624 17 6 0 -2.189161 7.253785 8.041298 18 6 0 -0.865708 7.024137 7.766991 19 6 0 2.980475 4.713899 11.274791 20 6 0 0.122549 6.437993 8.681951 21 6 0 -0.117923 6.367379 10.061982 22 6 0 0.813197 5.800419 10.915429 23 6 0 2.015381 5.297015 10.397803 24 6 0 2.271493 5.369480 9.022079 25 6 0 1.330545 5.935640 8.177426 26 6 0 0.063269 9.652439 2.732323 27 6 0 1.181313 9.306537 1.972546 28 6 0 1.291006 9.742855 0.661444 29 6 0 0.319860 10.523910 0.054947 30 6 0 -0.800819 10.874706 0.799730 31 6 0 -0.908457 10.437496 2.109591 32 1 0 4.008861 11.829789 6.101295 33 1 0 0.857109 12.572697 3.484690 34 1 0 0.911449 7.995592 5.327623 35 1 0 -2.213210 8.976043 4.147067 36 1 0 -2.741342 7.036456 8.944489 37 1 0 -1.033465 6.773977 10.478851 38 1 0 0.619979 5.752463 11.981660 39 1 0 3.201756 4.979743 8.622598 40 1 0 1.522682 5.985534 7.111527 41 1 0 1.959748 8.697167 2.414490 42 1 0 0.440049 10.846738 -0.973106 43 1 0 -1.593436 11.482339 0.377317 44 1 0 -0.936586 11.084479 4.844606 45 1 0 -0.245765 10.104271 6.148602 46 1 0 -0.487839 6.502554 3.620770 47 1 0 -2.263498 6.521094 3.622877 48 1 0 -1.371602 7.439696 2.399241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910369 0.000000 3 F 8.714766 5.418446 0.000000 4 O 4.641683 4.239890 4.792448 0.000000 5 N 5.459402 3.899773 5.585873 2.840196 0.000000 6 N 5.940211 5.199318 6.197597 3.089387 1.348977 7 N 7.646886 5.353233 5.599737 4.471738 2.190276 8 N 2.554211 5.255695 7.414111 2.764736 4.368021 9 N 9.341103 12.681273 13.164633 9.017875 10.146358 10 C 7.224263 5.866419 6.155551 4.052321 2.082610 11 C 6.615405 4.044390 5.201686 3.784905 1.344676 12 C 4.101906 3.020008 5.820736 2.420957 1.444753 13 C 4.038194 2.881490 4.879513 1.402200 2.493761 14 C 2.843654 2.992566 5.880253 2.437129 3.843304 15 C 3.703602 3.786827 5.601849 2.955882 5.047821 16 C 1.736169 4.218328 7.163595 2.933062 4.263895 17 C 1.713005 6.328033 9.529673 4.984022 5.930601 18 C 2.540122 6.341068 8.783488 4.079329 5.337020 19 C 8.181595 11.564178 12.262485 7.982728 9.147084 20 C 3.979079 7.625053 9.484940 4.757230 6.041318 21 C 4.695164 8.713434 10.840497 6.080652 7.037228 22 C 6.068791 9.939000 11.638892 6.967163 7.942815 23 C 6.757974 10.206763 11.222231 6.769767 7.982412 24 C 6.291340 9.301110 9.919358 5.612443 7.119679 25 C 4.976697 7.982149 8.980211 4.474825 6.099989 26 C 5.264496 2.372277 3.624159 2.356373 3.010982 27 C 6.423843 3.621636 2.346592 2.647566 3.647280 28 C 7.591820 4.075925 1.342522 4.032774 4.666083 29 C 7.835296 3.614670 2.350843 4.944898 5.144917 30 C 6.920186 2.342229 3.607600 4.795111 4.714191 31 C 5.600733 1.352721 4.065959 3.683387 3.686213 32 H 8.007558 6.941662 6.807341 4.779574 3.124846 33 H 6.802703 3.440638 4.986302 4.269174 2.134494 34 H 4.111092 4.773086 5.740934 0.976466 3.213869 35 H 2.839364 2.274419 6.231037 3.355270 4.114203 36 H 2.448592 7.239550 10.609533 6.048591 6.858101 37 H 4.419728 8.722429 11.367928 6.583259 7.292819 38 H 6.765874 10.800325 12.686968 7.989031 8.793023 39 H 7.116756 9.742740 9.760353 5.799390 7.443738 40 H 4.920182 7.364271 7.971622 3.624455 5.600512 41 H 6.563500 4.510649 2.589014 2.249112 3.756672 42 H 8.868466 4.502710 2.595031 5.989276 6.113841 43 H 7.359074 2.554546 4.507606 5.764379 5.448286 44 H 4.166711 2.324743 6.143449 3.360204 2.074752 45 H 3.516062 3.846366 6.762666 2.722509 2.041701 46 H 4.197312 4.632292 5.478171 2.620774 5.173340 47 H 3.448293 4.363875 6.576804 3.939283 5.953804 48 H 4.599672 3.444424 4.884429 3.355267 5.249808 6 7 8 9 10 6 N 0.000000 7 N 2.259539 0.000000 8 N 4.429574 6.414062 0.000000 9 N 9.153277 11.228698 7.627068 0.000000 10 C 1.320653 1.357367 5.718597 9.915317 0.000000 11 C 2.201090 1.321488 5.652702 11.311488 2.086810 12 C 2.429529 3.600694 3.367427 10.028642 3.470108 13 C 3.298649 4.398812 2.968575 10.006885 4.284822 14 C 4.606914 5.885959 2.479212 10.048964 5.721476 15 C 5.737141 6.911577 3.181813 10.377111 6.771975 16 C 4.707032 6.423382 1.303944 8.887351 5.976495 17 C 6.030587 8.046023 2.306213 7.753985 7.347827 18 C 5.233022 7.358084 1.377786 6.857719 6.536130 19 C 8.219689 10.354544 6.481469 1.162556 9.067617 20 C 5.614521 7.849020 2.461203 5.389022 6.832445 21 C 6.527153 8.780853 3.729787 4.828987 7.703567 22 C 7.247414 9.496535 4.874147 3.507395 8.313743 23 C 7.167627 9.369621 5.085159 2.591029 8.136331 24 C 6.344468 8.499347 4.248924 3.509346 7.312061 25 C 5.515501 7.699818 2.868944 4.830951 6.618824 26 C 4.030297 4.354621 4.426492 11.345292 4.653207 27 C 4.401318 4.443365 5.187453 11.519969 4.766852 28 C 5.488731 5.022132 6.536578 12.835709 5.618253 29 C 6.183659 5.496169 7.208190 13.921929 6.301846 30 C 5.927329 5.421781 6.686032 13.787856 6.217089 31 C 4.920414 4.873004 5.359417 12.565323 5.444160 32 H 2.100718 2.150846 6.336635 9.611296 1.081947 33 H 3.229739 2.149405 6.148409 12.258061 3.146928 34 H 3.228584 4.992938 1.919857 8.163529 4.356853 35 H 5.083285 6.127628 3.320269 10.940073 6.140559 36 H 6.903129 8.941995 3.349942 7.708600 8.206302 37 H 6.898978 9.112076 4.070313 5.632796 8.103123 38 H 8.079002 10.311542 5.832439 3.489597 9.115276 39 H 6.602408 8.638244 4.889427 3.493589 7.445706 40 H 5.105188 7.178212 2.523091 5.645842 6.182660 41 H 4.186981 4.497545 4.933238 10.715878 4.559765 42 H 7.131574 6.222142 8.281957 14.925353 7.127711 43 H 6.725906 6.103528 7.445304 14.698169 6.992228 44 H 3.256506 3.966977 4.078468 10.955671 4.120735 45 H 2.510200 4.186274 2.755715 9.198565 3.743860 46 H 5.638769 6.938218 3.001873 9.656456 6.654468 47 H 6.635894 7.903965 3.482234 10.561602 7.734115 48 H 6.081121 6.916679 4.187256 11.340393 6.972947 11 12 13 14 15 11 C 0.000000 12 C 2.523829 0.000000 13 C 3.368283 1.553052 0.000000 14 C 4.784153 2.543903 1.564602 0.000000 15 C 5.870346 3.915227 2.559094 1.532802 0.000000 16 C 5.446472 2.970305 2.521498 1.503773 2.481264 17 C 7.222551 4.794326 4.818704 3.912903 4.670272 18 C 6.668619 4.382589 4.269140 3.669665 4.351973 19 C 10.350579 8.951769 8.922820 8.917478 9.275061 20 C 7.376573 5.357878 5.280967 4.933072 5.487915 21 C 8.369999 6.400588 6.525638 6.143653 6.776212 22 C 9.244205 7.477389 7.591382 7.341928 7.894021 23 C 9.236138 7.664742 7.624228 7.541079 7.945346 24 C 8.345707 6.820892 6.594054 6.599142 6.887073 25 C 7.373047 5.625011 5.339655 5.237788 5.576070 26 C 3.284399 2.514330 1.523703 2.535710 2.992563 27 C 3.687064 3.579162 2.533346 3.624285 3.666036 28 C 4.351865 4.719986 3.807713 4.770679 4.657011 29 C 4.671503 5.080802 4.350898 5.122586 5.090196 30 C 4.355827 4.395200 3.848404 4.418001 4.625266 31 C 3.668968 3.112540 2.561764 3.119671 3.602539 32 H 3.131829 4.456432 5.211804 6.625505 7.624037 33 H 1.081109 2.859848 3.568918 4.856731 5.886463 34 H 4.358182 2.648082 1.920094 2.480379 3.082985 35 H 4.905228 2.738085 2.168488 1.093422 2.153112 36 H 8.147196 5.754750 5.878871 4.949172 5.668347 37 H 8.620046 6.556235 6.817660 6.308332 7.050143 38 H 10.084621 8.339159 8.553213 8.272281 8.871591 39 H 8.588893 7.276737 6.935479 7.076303 7.231472 40 H 6.819085 5.137668 4.623221 4.615051 4.806174 41 H 3.968834 3.818248 2.725307 3.866820 3.823764 42 H 5.503936 6.128664 5.434840 6.173639 6.054602 43 H 5.013269 5.077493 4.697473 5.091163 5.334931 44 H 2.733960 1.091015 2.189303 2.814071 4.222931 45 H 3.304241 1.091113 2.177108 2.734089 4.177761 46 H 6.049184 4.221176 2.782145 2.167988 1.092460 47 H 6.825652 4.708982 3.510765 2.170030 1.092793 48 H 5.846240 4.235098 2.824687 2.173204 1.092853 16 17 18 19 20 16 C 0.000000 17 C 2.431920 0.000000 18 C 2.227365 1.370952 0.000000 19 C 7.733926 6.605425 5.695172 0.000000 20 C 3.594343 2.533763 1.468799 4.226471 0.000000 21 C 4.718601 3.026368 2.501499 3.715505 1.402603 22 C 5.974402 4.403073 3.772118 2.450869 2.423204 23 C 6.321789 5.201945 4.266707 1.428475 2.797997 24 C 5.540969 4.940645 3.762335 2.450950 2.423916 25 C 4.158247 3.760900 2.485319 3.715991 1.402198 26 C 3.862951 6.245974 5.754898 10.289462 6.762711 27 C 4.873456 7.239036 6.555550 10.529058 7.373306 28 C 6.127242 8.530491 7.907695 11.865405 8.753053 29 C 6.575412 8.987252 8.551585 12.912010 9.547715 30 C 5.868388 8.214552 7.960767 12.727161 9.092108 31 C 4.526172 6.852836 6.607497 11.484087 7.762404 32 H 6.760099 7.944740 7.044875 8.857682 7.129843 33 H 5.725756 7.637622 7.217529 11.267434 8.073766 34 H 2.434228 4.186656 3.170572 7.100647 3.781534 35 H 2.117852 4.258144 4.327765 9.795136 5.697600 36 H 3.491092 1.080689 2.214646 6.600286 2.937509 37 H 4.824565 2.739984 2.728536 4.581393 2.162892 38 H 6.861853 5.066723 4.646273 2.673990 3.406679 39 H 6.183551 5.879725 4.632049 2.674653 3.407570 40 H 3.780348 4.031217 2.685654 4.590750 2.152051 41 H 4.892471 7.138470 6.279450 9.767970 6.910878 42 H 7.639909 10.053931 9.628425 13.931132 10.618755 43 H 6.512263 8.773378 8.660972 13.619375 9.866964 44 H 3.383016 5.144123 5.003173 9.862806 6.118564 45 H 2.559058 3.935016 3.534224 8.108178 4.471589 46 H 2.766140 4.795822 4.195948 8.591422 5.098264 47 H 2.691773 4.479376 4.402334 9.450767 5.594137 48 H 3.435898 5.704013 5.407527 10.254069 6.535162 21 22 23 24 25 21 C 0.000000 22 C 1.384486 0.000000 23 C 2.410278 1.402354 0.000000 24 C 2.790432 2.428397 1.401235 0.000000 25 C 2.415783 2.789730 2.409754 1.385409 0.000000 26 C 8.034199 9.075444 9.029952 7.923447 6.713399 27 C 8.704346 9.612676 9.367864 8.147688 7.062985 28 C 10.087072 10.996150 10.727856 9.486199 8.425345 29 C 10.844775 11.853473 11.711955 10.525516 9.383409 30 C 10.323354 11.431570 11.452711 10.361160 9.130579 31 C 8.968351 10.099969 10.181740 9.142175 7.880258 32 H 7.909192 8.351135 8.069143 7.299659 6.798874 33 H 9.094913 10.053933 10.102884 9.195080 8.142263 34 H 5.111246 6.004333 5.848735 4.732355 3.541245 35 H 6.795702 8.065634 8.395708 7.542254 6.168147 36 H 2.928956 4.248193 5.269173 5.283308 4.287242 37 H 1.085043 2.132739 3.388723 3.875248 3.404102 38 H 2.146575 1.084657 2.159440 3.410761 3.874358 39 H 3.875259 3.411129 2.158588 1.084836 2.147871 40 H 3.397436 3.873927 3.393585 2.142533 1.084226 41 H 8.260070 9.053822 8.677408 7.404790 6.421320 42 H 11.922632 12.920597 12.750633 11.543754 10.423248 43 H 11.051366 12.211794 12.316327 11.271053 10.007859 44 H 7.081120 8.236379 8.546744 7.772018 6.538969 45 H 5.412509 6.509008 6.802808 6.083725 4.896771 46 H 6.453240 7.442965 7.324452 6.170243 4.938727 47 H 6.788902 7.947751 8.105973 7.144490 5.831280 48 H 7.838314 8.943491 8.946492 7.837086 6.553716 26 27 28 29 30 26 C 0.000000 27 C 1.395325 0.000000 28 C 2.409160 1.386144 0.000000 29 C 2.827303 2.429256 1.386006 0.000000 30 C 2.444483 2.786305 2.382424 1.390568 0.000000 31 C 1.395837 2.380124 2.723471 2.395369 1.385089 32 H 5.626590 5.604319 6.429153 7.202247 7.221619 33 H 3.118357 3.613791 4.020820 4.031042 3.583421 34 H 3.193765 3.612194 4.997021 5.877370 5.632315 35 H 2.764302 4.044818 5.001709 5.055470 4.099321 36 H 7.300699 8.315556 9.601732 10.027823 9.210585 37 H 8.336490 9.147476 10.516600 11.160253 10.514536 38 H 10.053356 10.636207 12.021680 12.849251 12.381097 39 H 8.147363 8.186973 9.471968 10.604139 10.581515 40 H 5.895211 6.128191 7.468247 8.475787 8.315133 41 H 2.147136 1.082870 2.147987 3.404947 3.869089 42 H 3.911332 3.405665 2.148125 1.084231 2.164136 43 H 3.411636 3.870155 3.380316 2.164072 1.084386 44 H 2.740837 3.986891 4.925542 4.983345 4.052586 45 H 3.459858 4.484682 5.709745 6.134220 5.432502 46 H 3.318860 3.655822 4.735129 5.434959 5.212670 47 H 4.001532 4.727474 5.637760 5.952008 5.391060 48 H 2.658201 3.191323 3.926062 4.227190 3.831908 31 32 33 34 35 31 C 0.000000 32 H 6.484766 0.000000 33 H 3.093090 4.163181 0.000000 34 H 4.430653 4.989348 4.934496 0.000000 35 H 2.826576 7.118781 4.775094 3.481162 0.000000 36 H 7.851265 8.753572 8.567860 5.229201 5.201555 37 H 9.136821 8.375517 9.279963 5.640051 6.806789 38 H 11.033739 9.110274 10.898180 7.028000 8.933044 39 H 9.439289 7.343808 9.463003 5.019732 8.082243 40 H 7.123887 6.430939 7.549017 2.756130 5.629215 41 H 3.368725 5.254019 4.169038 3.174505 4.526938 42 H 3.389538 7.984357 4.798418 6.931842 6.062627 43 H 2.135806 8.016881 4.104853 6.552662 4.569098 44 H 2.810638 5.156763 2.698427 3.631772 2.561607 45 H 4.106557 4.591459 3.795509 2.541590 3.024877 46 H 4.236077 7.399509 6.218846 2.664679 3.061378 47 H 4.411845 8.582965 6.810227 3.893661 2.510792 48 H 3.047164 7.869403 5.700268 3.754565 2.474582 36 37 38 39 40 36 H 0.000000 37 H 2.310845 0.000000 38 H 4.708665 2.456787 0.000000 39 H 6.297150 4.960045 4.306503 0.000000 40 H 4.758791 4.300512 4.958567 2.472699 0.000000 41 H 8.215783 8.814300 10.099356 7.341827 5.441152 42 H 11.090454 12.243608 13.921564 11.581286 9.495509 43 H 9.720082 11.158997 13.129793 11.543928 9.234427 44 H 6.037605 7.094683 9.043828 8.286550 6.098047 45 H 4.843178 5.519274 7.328868 6.653334 4.584608 46 H 5.805627 6.885103 8.467253 6.399246 4.061390 47 H 5.367819 6.970029 8.875499 7.565843 5.176163 48 H 6.699183 8.114037 9.931560 8.105377 5.718138 41 42 43 44 45 41 H 0.000000 42 H 4.290215 0.000000 43 H 4.953016 2.522437 0.000000 44 H 4.471406 5.983094 4.532815 0.000000 45 H 4.559366 7.193074 6.084654 1.771566 0.000000 46 H 3.501730 6.390353 6.044881 4.763736 4.406915 47 H 4.902173 6.866107 5.966288 4.906914 4.825940 48 H 3.560808 5.124719 4.525522 4.410611 4.735523 46 47 48 46 H 0.000000 47 H 1.775757 0.000000 48 H 1.775220 1.771043 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308467 0.0725021 0.0654862 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.7150971711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000415 0.004332 -0.003229 Rot= 1.000000 -0.000028 -0.000058 -0.000223 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2389. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1349 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2389. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2515 512. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75153894 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000283159 0.000202082 -0.000065557 2 9 0.000190584 0.000179443 0.000007893 3 9 0.000284125 -0.000100166 -0.000165279 4 8 0.000297395 0.000441452 0.000252869 5 7 0.000862405 0.000038928 0.000347575 6 7 -0.000075242 -0.000483203 0.000211941 7 7 0.000226006 0.000252910 -0.000168151 8 7 0.000384818 0.000238987 -0.000052349 9 7 -0.000015503 0.000112347 -0.000127622 10 6 -0.000763343 0.000152900 -0.000428536 11 6 -0.000262210 -0.000072968 0.000295350 12 6 0.000062125 -0.000306105 -0.000330488 13 6 -0.000618800 0.000113974 -0.000138189 14 6 0.000421071 0.000159960 0.000157738 15 6 0.000036104 -0.000040468 0.000081842 16 6 -0.000815304 -0.000048090 -0.000065765 17 6 0.000000429 -0.000111612 -0.000163957 18 6 0.000239884 -0.000007148 -0.000013827 19 6 0.000064662 -0.000227266 0.000282996 20 6 0.000163275 -0.000047426 -0.000040578 21 6 0.000027164 -0.000005448 -0.000265814 22 6 0.000269206 -0.000103035 -0.000088123 23 6 -0.000101497 0.000116652 -0.000060824 24 6 -0.000027759 -0.000017889 0.000215337 25 6 -0.000348524 0.000158452 0.000053896 26 6 -0.000081419 -0.000302675 -0.000143782 27 6 0.000077309 0.000049961 0.000103571 28 6 -0.000557845 0.000246911 0.000326929 29 6 0.000311564 -0.000142028 -0.000190847 30 6 -0.000031277 -0.000052497 0.000137596 31 6 -0.000192931 0.000188651 0.000048246 32 1 -0.000060960 -0.000025989 -0.000028534 33 1 0.000091425 0.000050248 -0.000087188 34 1 -0.000145271 -0.000642027 0.000172299 35 1 0.000049225 0.000042620 0.000001973 36 1 -0.000040472 0.000024045 -0.000066627 37 1 -0.000017976 0.000002869 -0.000027282 38 1 0.000048487 -0.000017563 -0.000023481 39 1 -0.000039586 0.000015458 0.000056325 40 1 -0.000017559 0.000026545 -0.000026483 41 1 0.000006135 -0.000009451 -0.000031272 42 1 -0.000047435 0.000014372 0.000042960 43 1 0.000000118 0.000003483 -0.000014834 44 1 -0.000022358 0.000174295 -0.000208675 45 1 -0.000068259 -0.000067293 0.000147537 46 1 0.000003057 -0.000048686 -0.000013377 47 1 -0.000041837 -0.000079391 0.000023449 48 1 -0.000006366 -0.000049120 0.000069118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862405 RMS 0.000217760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000881077 RMS 0.000177387 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= -2.08D-04 DEPred=-2.19D-04 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 4.2426D-01 5.6614D-01 Trust test= 9.49D-01 RLast= 1.89D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00333 0.00496 0.00706 0.00840 Eigenvalues --- 0.01105 0.01177 0.01301 0.01486 0.01638 Eigenvalues --- 0.01705 0.01721 0.01755 0.01802 0.01955 Eigenvalues --- 0.02014 0.02080 0.02088 0.02141 0.02149 Eigenvalues --- 0.02181 0.02183 0.02184 0.02189 0.02213 Eigenvalues --- 0.02218 0.02219 0.02236 0.02243 0.02252 Eigenvalues --- 0.02263 0.02269 0.02280 0.02354 0.02478 Eigenvalues --- 0.02500 0.02532 0.02562 0.04210 0.04507 Eigenvalues --- 0.04931 0.05386 0.05464 0.05592 0.05631 Eigenvalues --- 0.05902 0.06749 0.07279 0.09571 0.12680 Eigenvalues --- 0.15649 0.15996 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16035 0.16422 0.16571 Eigenvalues --- 0.17504 0.18727 0.20162 0.21900 0.22034 Eigenvalues --- 0.22335 0.22798 0.23166 0.23509 0.23705 Eigenvalues --- 0.23757 0.24242 0.24621 0.24870 0.24990 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25121 Eigenvalues --- 0.26018 0.26305 0.27439 0.29175 0.29614 Eigenvalues --- 0.30684 0.30917 0.33457 0.34268 0.34434 Eigenvalues --- 0.34491 0.34563 0.34616 0.34656 0.35335 Eigenvalues --- 0.35412 0.35419 0.35454 0.35478 0.35501 Eigenvalues --- 0.35630 0.35748 0.35836 0.35852 0.35956 Eigenvalues --- 0.37116 0.39346 0.41084 0.41732 0.42456 Eigenvalues --- 0.42966 0.43076 0.44955 0.45513 0.45930 Eigenvalues --- 0.46743 0.46779 0.47005 0.47084 0.47637 Eigenvalues --- 0.47820 0.48133 0.48219 0.49341 0.52222 Eigenvalues --- 0.52377 0.53967 0.54430 0.56923 0.59351 Eigenvalues --- 0.62609 0.63819 1.26735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-9.72261425D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.61764 -0.45360 -0.20006 -0.72869 Iteration 1 RMS(Cart)= 0.02637126 RMS(Int)= 0.00013751 Iteration 2 RMS(Cart)= 0.00022486 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28088 -0.00042 -0.00039 -0.00285 -0.00324 3.27764 R2 3.23711 0.00004 -0.00050 0.00035 -0.00015 3.23696 R3 2.55627 -0.00010 -0.00064 -0.00049 -0.00113 2.55514 R4 2.53700 0.00034 0.00116 0.00119 0.00235 2.53935 R5 2.64977 0.00032 0.00106 0.00103 0.00210 2.65187 R6 1.84525 0.00046 0.00060 0.00272 0.00331 1.84857 R7 2.54920 -0.00039 0.00050 -0.00174 -0.00124 2.54795 R8 2.54107 -0.00004 -0.00100 0.00008 -0.00092 2.54015 R9 2.73019 -0.00003 0.00117 0.00031 0.00148 2.73167 R10 2.49567 0.00004 0.00011 0.00003 0.00014 2.49582 R11 2.56505 -0.00008 0.00015 -0.00012 0.00003 2.56508 R12 2.49725 -0.00025 0.00140 -0.00115 0.00025 2.49750 R13 2.46410 0.00011 0.00030 0.00089 0.00118 2.46528 R14 2.60364 -0.00023 0.00020 -0.00026 -0.00006 2.60358 R15 2.19691 -0.00013 0.00025 -0.00010 0.00015 2.19706 R16 2.04458 -0.00007 0.00024 -0.00051 -0.00028 2.04431 R17 2.04300 0.00003 -0.00008 -0.00003 -0.00011 2.04289 R18 2.93484 -0.00038 -0.00005 -0.00129 -0.00134 2.93351 R19 2.06172 0.00017 -0.00036 0.00049 0.00013 2.06185 R20 2.06190 0.00017 -0.00020 0.00021 0.00001 2.06192 R21 2.95667 -0.00062 -0.00051 -0.00129 -0.00180 2.95487 R22 2.87938 -0.00009 0.00036 -0.00207 -0.00172 2.87767 R23 2.89658 0.00008 0.00000 0.00022 0.00023 2.89680 R24 2.84172 -0.00055 -0.00002 -0.00051 -0.00052 2.84120 R25 2.06627 -0.00001 -0.00029 0.00012 -0.00018 2.06609 R26 2.06445 0.00003 0.00012 0.00001 0.00012 2.06457 R27 2.06508 0.00008 -0.00019 0.00040 0.00021 2.06529 R28 2.06519 -0.00008 0.00002 -0.00023 -0.00020 2.06499 R29 2.59072 0.00013 0.00008 -0.00008 0.00000 2.59073 R30 2.04221 -0.00004 0.00013 -0.00024 -0.00011 2.04210 R31 2.77563 -0.00003 -0.00009 0.00014 0.00005 2.77568 R32 2.69943 0.00018 -0.00046 0.00057 0.00011 2.69954 R33 2.65054 -0.00020 0.00046 -0.00064 -0.00018 2.65036 R34 2.64977 -0.00034 0.00055 -0.00101 -0.00047 2.64930 R35 2.61630 0.00015 -0.00005 0.00055 0.00050 2.61680 R36 2.05043 0.00001 -0.00014 -0.00002 -0.00015 2.05028 R37 2.65007 -0.00029 0.00046 -0.00107 -0.00061 2.64945 R38 2.04970 -0.00003 -0.00003 -0.00019 -0.00022 2.04949 R39 2.64795 -0.00015 0.00038 -0.00053 -0.00015 2.64780 R40 2.61804 0.00019 -0.00011 0.00069 0.00058 2.61862 R41 2.05004 -0.00006 0.00003 -0.00032 -0.00029 2.04975 R42 2.04889 0.00002 -0.00001 0.00003 0.00003 2.04892 R43 2.63678 -0.00012 0.00027 -0.00065 -0.00038 2.63640 R44 2.63775 0.00011 0.00005 0.00031 0.00036 2.63811 R45 2.61943 -0.00011 -0.00006 -0.00055 -0.00060 2.61883 R46 2.04633 -0.00000 -0.00002 0.00016 0.00013 2.04646 R47 2.61917 -0.00018 -0.00005 -0.00052 -0.00057 2.61860 R48 2.62779 0.00012 -0.00005 0.00049 0.00044 2.62823 R49 2.04890 -0.00004 0.00004 -0.00018 -0.00014 2.04876 R50 2.61744 -0.00003 0.00012 0.00004 0.00016 2.61760 R51 2.04919 0.00001 -0.00004 0.00002 -0.00002 2.04917 A1 1.56501 -0.00019 0.00017 -0.00030 -0.00013 1.56488 A2 1.85473 0.00027 -0.00179 -0.00109 -0.00288 1.85184 A3 1.91286 0.00037 -0.00047 0.00338 0.00291 1.91577 A4 2.10826 0.00017 0.00138 0.00006 0.00143 2.10969 A5 2.26114 -0.00054 -0.00088 -0.00327 -0.00416 2.25698 A6 1.78960 -0.00058 0.00149 -0.00613 -0.00464 1.78496 A7 1.78597 -0.00042 0.00093 -0.00472 -0.00379 1.78218 A8 1.95975 -0.00010 -0.00063 0.00095 0.00033 1.96008 A9 2.00829 0.00058 -0.00169 0.00669 0.00500 2.01328 A10 2.12267 -0.00031 0.00082 -0.00363 -0.00281 2.11986 A11 2.15219 -0.00027 0.00088 -0.00306 -0.00218 2.15001 A12 1.92805 0.00006 -0.00024 0.00078 0.00053 1.92858 A13 2.14495 0.00010 -0.00027 0.00133 0.00104 2.14598 A14 2.21011 -0.00015 0.00054 -0.00212 -0.00160 2.20851 A15 1.96404 0.00031 -0.00064 0.00284 0.00221 1.96625 A16 1.90262 -0.00020 -0.00077 -0.00237 -0.00313 1.89948 A17 1.85721 -0.00001 0.00124 -0.00096 0.00028 1.85749 A18 1.92984 -0.00004 0.00059 0.00086 0.00145 1.93129 A19 1.91301 -0.00014 0.00016 -0.00162 -0.00146 1.91155 A20 1.89464 0.00009 -0.00058 0.00114 0.00056 1.89520 A21 1.91822 0.00012 -0.00060 -0.00140 -0.00201 1.91620 A22 1.92587 -0.00023 -0.00115 0.00152 0.00036 1.92623 A23 1.87126 0.00003 0.00126 -0.00099 0.00028 1.87153 A24 1.90879 -0.00019 -0.00074 -0.00018 -0.00093 1.90786 A25 1.91301 -0.00010 0.00022 0.00132 0.00154 1.91456 A26 1.92644 0.00038 0.00107 -0.00028 0.00079 1.92723 A27 1.94461 0.00042 0.00028 0.00113 0.00140 1.94601 A28 1.92875 -0.00068 -0.00167 -0.00132 -0.00300 1.92575 A29 1.88541 0.00010 0.00082 -0.00001 0.00081 1.88622 A30 1.91275 0.00005 0.00022 -0.00129 -0.00109 1.91166 A31 1.90226 -0.00011 -0.00003 0.00053 0.00050 1.90276 A32 1.88885 0.00022 0.00046 0.00100 0.00145 1.89031 A33 1.92361 0.00004 0.00072 0.00038 0.00109 1.92470 A34 1.92608 0.00001 -0.00076 0.00035 -0.00041 1.92567 A35 1.93041 0.00003 0.00019 -0.00026 -0.00009 1.93033 A36 1.89723 -0.00005 -0.00024 -0.00041 -0.00064 1.89659 A37 1.89631 -0.00003 0.00045 -0.00004 0.00039 1.89670 A38 1.88935 -0.00002 -0.00033 -0.00004 -0.00037 1.88898 A39 1.98192 0.00029 0.00029 0.00016 0.00042 1.98233 A40 2.13921 0.00059 0.00082 0.00300 0.00379 2.14299 A41 2.16172 -0.00088 -0.00098 -0.00315 -0.00416 2.15756 A42 1.92710 0.00015 -0.00018 0.00116 0.00098 1.92807 A43 2.10758 -0.00015 -0.00035 -0.00115 -0.00150 2.10608 A44 2.24822 -0.00000 0.00055 0.00009 0.00064 2.24885 A45 1.99091 -0.00015 0.00037 -0.00201 -0.00164 1.98927 A46 2.08818 0.00001 -0.00012 0.00124 0.00112 2.08930 A47 2.20400 0.00013 -0.00024 0.00077 0.00053 2.20453 A48 2.11489 0.00004 -0.00034 -0.00025 -0.00059 2.11430 A49 2.09264 0.00004 -0.00006 0.00095 0.00089 2.09353 A50 2.07566 -0.00008 0.00040 -0.00069 -0.00030 2.07536 A51 2.10811 0.00007 -0.00023 0.00051 0.00027 2.10838 A52 2.09880 -0.00007 0.00049 -0.00055 -0.00006 2.09875 A53 2.07613 -0.00000 -0.00025 0.00003 -0.00022 2.07591 A54 2.08979 0.00005 -0.00045 0.00028 -0.00017 2.08962 A55 2.09933 0.00002 -0.00054 0.00023 -0.00031 2.09902 A56 2.09403 -0.00007 0.00099 -0.00051 0.00047 2.09450 A57 2.09336 0.00005 -0.00032 0.00038 0.00006 2.09341 A58 2.09483 0.00009 -0.00062 0.00039 -0.00023 2.09461 A59 2.09499 -0.00014 0.00094 -0.00078 0.00017 2.09516 A60 2.08929 0.00010 -0.00072 0.00052 -0.00020 2.08909 A61 2.09404 -0.00009 0.00095 -0.00056 0.00039 2.09443 A62 2.09985 -0.00001 -0.00024 0.00004 -0.00019 2.09966 A63 2.10849 0.00001 0.00006 0.00017 0.00023 2.10872 A64 2.08278 -0.00004 0.00057 0.00006 0.00063 2.08341 A65 2.09188 0.00003 -0.00062 -0.00023 -0.00085 2.09102 A66 2.10070 -0.00018 0.00060 -0.00149 -0.00091 2.09979 A67 2.14001 0.00013 -0.00017 0.00065 0.00047 2.14048 A68 2.04240 0.00005 -0.00038 0.00079 0.00040 2.04280 A69 2.09487 -0.00003 0.00002 -0.00060 -0.00058 2.09429 A70 2.08666 0.00005 0.00045 0.00049 0.00093 2.08759 A71 2.10166 -0.00001 -0.00045 0.00011 -0.00035 2.10130 A72 2.07030 -0.00009 -0.00045 -0.00067 -0.00113 2.06918 A73 2.07660 -0.00004 0.00010 -0.00016 -0.00005 2.07654 A74 2.13629 0.00013 0.00035 0.00083 0.00118 2.13747 A75 2.06290 -0.00008 -0.00031 -0.00051 -0.00082 2.06207 A76 2.10021 0.00009 0.00066 0.00091 0.00157 2.10179 A77 2.12007 -0.00001 -0.00035 -0.00040 -0.00075 2.11932 A78 2.08232 0.00004 0.00006 0.00026 0.00032 2.08264 A79 2.11975 -0.00003 -0.00039 -0.00038 -0.00078 2.11897 A80 2.08112 -0.00000 0.00033 0.00013 0.00046 2.08158 A81 2.08260 0.00007 -0.00035 0.00020 -0.00015 2.08245 A82 2.05299 0.00003 0.00008 0.00056 0.00063 2.05362 A83 2.14759 -0.00010 0.00027 -0.00076 -0.00049 2.14710 A84 3.13975 0.00015 0.00091 0.00442 0.00533 3.14508 A85 3.14412 -0.00014 -0.00115 -0.00196 -0.00311 3.14100 D1 0.00333 -0.00014 -0.00027 -0.00413 -0.00440 -0.00106 D2 3.11783 -0.00004 0.00131 -0.00388 -0.00258 3.11524 D3 0.00474 0.00013 0.00017 0.00493 0.00510 0.00984 D4 -3.11291 0.00004 -0.00058 0.00060 0.00003 -3.11288 D5 1.25179 0.00019 0.01013 0.01991 0.03004 1.28183 D6 -0.85465 0.00050 0.01220 0.02007 0.03227 -0.82238 D7 -2.95328 0.00016 0.01080 0.02014 0.03093 -2.92234 D8 0.00331 0.00003 -0.00020 0.00084 0.00063 0.00393 D9 3.10285 0.00005 -0.00003 0.00479 0.00480 3.10765 D10 -0.00473 -0.00001 0.00053 -0.00125 -0.00072 -0.00545 D11 -3.13323 -0.00003 0.00138 0.00020 0.00157 -3.13166 D12 -3.09947 -0.00006 0.00021 -0.00578 -0.00555 -3.10502 D13 0.05521 -0.00007 0.00105 -0.00432 -0.00326 0.05196 D14 -1.57830 0.00006 0.00221 0.00887 0.01108 -1.56722 D15 2.55733 0.00005 0.00245 0.00754 0.00998 2.56731 D16 0.51715 0.00005 0.00283 0.00791 0.01075 0.52790 D17 1.51190 0.00011 0.00249 0.01390 0.01639 1.52829 D18 -0.63565 0.00010 0.00273 0.01256 0.01529 -0.62036 D19 -2.67583 0.00010 0.00311 0.01294 0.01605 -2.65978 D20 -0.00093 -0.00004 -0.00017 -0.00020 -0.00036 -0.00129 D21 3.13228 0.00001 -0.00003 0.00046 0.00043 3.13270 D22 -0.00178 0.00004 0.00047 -0.00051 -0.00004 -0.00182 D23 -3.13483 -0.00002 0.00033 -0.00117 -0.00084 -3.13567 D24 0.00382 -0.00002 -0.00058 0.00102 0.00044 0.00427 D25 3.13172 0.00000 -0.00145 -0.00047 -0.00193 3.12979 D26 -0.01049 0.00012 0.00029 0.00210 0.00240 -0.00810 D27 -3.12458 -0.00001 -0.00129 0.00174 0.00042 -3.12416 D28 0.01444 -0.00002 -0.00016 0.00182 0.00166 0.01609 D29 -3.14126 -0.00002 0.00034 0.00207 0.00241 -3.13886 D30 0.92071 0.00018 0.01069 -0.01550 -0.00481 0.91589 D31 3.03742 -0.00015 0.00838 -0.01462 -0.00623 3.03119 D32 -1.13162 0.00013 0.00937 -0.01425 -0.00488 -1.13650 D33 3.05294 0.00010 0.00968 -0.01592 -0.00625 3.04669 D34 -1.11353 -0.00023 0.00737 -0.01504 -0.00767 -1.12120 D35 1.00061 0.00005 0.00837 -0.01468 -0.00631 0.99430 D36 -1.14218 0.00009 0.00943 -0.01501 -0.00558 -1.14776 D37 0.97453 -0.00024 0.00712 -0.01413 -0.00700 0.96753 D38 3.08867 0.00005 0.00812 -0.01376 -0.00564 3.08303 D39 -1.05549 0.00005 -0.00356 0.00469 0.00112 -1.05437 D40 1.07545 -0.00008 -0.00431 0.00290 -0.00140 1.07406 D41 3.13877 -0.00013 -0.00421 0.00335 -0.00086 3.13791 D42 3.11563 0.00017 -0.00159 0.00558 0.00399 3.11962 D43 -1.03662 0.00005 -0.00233 0.00380 0.00147 -1.03515 D44 1.02670 -0.00001 -0.00223 0.00425 0.00201 1.02871 D45 1.00965 0.00018 -0.00205 0.00423 0.00217 1.01182 D46 3.14058 0.00005 -0.00280 0.00245 -0.00034 3.14024 D47 -1.07929 -0.00000 -0.00270 0.00290 0.00020 -1.07909 D48 -0.02088 0.00005 0.00364 0.01323 0.01687 -0.00401 D49 3.13415 0.00016 0.00286 0.01781 0.02067 -3.12836 D50 2.06058 0.00015 0.00376 0.01171 0.01548 2.07606 D51 -1.06757 0.00026 0.00299 0.01629 0.01927 -1.04830 D52 -2.11915 0.00010 0.00366 0.01216 0.01582 -2.10333 D53 1.03589 0.00020 0.00288 0.01673 0.01961 1.05550 D54 1.00909 -0.00028 0.00050 -0.00170 -0.00120 1.00789 D55 3.10475 -0.00030 0.00019 -0.00174 -0.00156 3.10320 D56 -1.08821 -0.00029 -0.00061 -0.00173 -0.00234 -1.09055 D57 -1.13107 0.00026 0.00231 0.00010 0.00241 -1.12865 D58 0.96460 0.00024 0.00200 0.00006 0.00205 0.96665 D59 3.05482 0.00025 0.00120 0.00007 0.00127 3.05609 D60 3.08801 0.00003 0.00166 -0.00068 0.00099 3.08900 D61 -1.09951 0.00001 0.00135 -0.00071 0.00063 -1.09888 D62 0.99071 0.00002 0.00056 -0.00070 -0.00015 0.99056 D63 2.37858 -0.00009 0.00445 0.00622 0.01067 2.38924 D64 -0.79293 0.00005 0.00619 0.00656 0.01275 -0.78018 D65 -1.75506 0.00003 0.00380 0.00589 0.00969 -1.74536 D66 1.35662 0.00016 0.00554 0.00623 0.01178 1.36840 D67 0.31737 0.00005 0.00414 0.00639 0.01053 0.32789 D68 -2.85414 0.00019 0.00589 0.00673 0.01261 -2.84153 D69 -0.01165 -0.00009 -0.00005 -0.00488 -0.00492 -0.01658 D70 -3.13804 -0.00009 -0.00059 -0.00514 -0.00573 3.13942 D71 3.10353 0.00001 0.00075 -0.00012 0.00064 3.10417 D72 -0.02285 0.00001 0.00021 -0.00039 -0.00017 -0.02302 D73 2.86412 0.00003 0.00019 0.00083 0.00101 2.86513 D74 -0.27882 0.00004 0.00057 0.00193 0.00250 -0.27632 D75 -0.29346 0.00002 0.00076 0.00108 0.00184 -0.29161 D76 2.84679 0.00003 0.00114 0.00219 0.00334 2.85013 D77 3.12962 0.00001 0.00057 0.00195 0.00252 3.13214 D78 -0.03052 0.00001 0.00122 0.00128 0.00250 -0.02802 D79 -0.01064 0.00001 0.00019 0.00085 0.00104 -0.00960 D80 3.11240 0.00000 0.00084 0.00018 0.00102 3.11343 D81 -3.13286 -0.00001 -0.00062 -0.00175 -0.00237 -3.13522 D82 -0.00023 -0.00000 -0.00090 -0.00141 -0.00232 -0.00255 D83 0.00742 -0.00000 -0.00025 -0.00066 -0.00091 0.00652 D84 3.14005 0.00001 -0.00053 -0.00033 -0.00086 3.13919 D85 0.00659 -0.00000 0.00008 -0.00036 -0.00028 0.00630 D86 3.13873 -0.00001 0.00027 -0.00077 -0.00051 3.13822 D87 -3.11670 -0.00000 -0.00057 0.00031 -0.00027 -3.11696 D88 0.01544 -0.00000 -0.00039 -0.00010 -0.00049 0.01495 D89 3.13909 -0.00000 -0.00028 -0.00107 -0.00135 3.13774 D90 0.00080 0.00000 -0.00030 -0.00032 -0.00062 0.00018 D91 0.00693 -0.00000 -0.00045 -0.00067 -0.00112 0.00580 D92 -3.13137 0.00000 -0.00047 0.00007 -0.00039 -3.13177 D93 3.14092 0.00001 0.00023 0.00126 0.00149 -3.14078 D94 0.00334 -0.00000 0.00053 0.00065 0.00119 0.00453 D95 -0.00397 -0.00000 0.00024 0.00052 0.00076 -0.00321 D96 -3.14155 -0.00001 0.00055 -0.00009 0.00046 -3.14109 D97 -0.00021 0.00000 0.00003 -0.00002 0.00002 -0.00019 D98 -3.13279 -0.00001 0.00032 -0.00035 -0.00004 -3.13283 D99 3.13736 0.00001 -0.00028 0.00059 0.00031 3.13767 D100 0.00478 -0.00000 0.00000 0.00025 0.00026 0.00504 D101 -3.12654 0.00002 -0.00053 0.00179 0.00124 -3.12530 D102 0.01443 0.00006 0.00076 0.00266 0.00343 0.01787 D103 0.00234 -0.00008 0.00020 -0.00254 -0.00234 -0.00001 D104 -3.13987 -0.00005 0.00150 -0.00166 -0.00015 -3.14002 D105 -0.01314 0.00009 0.00076 0.00103 0.00179 -0.01135 D106 3.12601 -0.00002 0.00058 -0.00113 -0.00056 3.12545 D107 3.14148 0.00020 -0.00002 0.00548 0.00547 -3.13624 D108 -0.00256 0.00008 -0.00020 0.00332 0.00313 0.00057 D109 3.14029 0.00003 -0.00024 0.00074 0.00050 3.14078 D110 -0.00072 0.00002 -0.00008 0.00007 -0.00001 -0.00073 D111 -0.00069 -0.00001 -0.00158 -0.00014 -0.00171 -0.00240 D112 3.14149 -0.00001 -0.00142 -0.00081 -0.00222 3.13927 D113 3.14134 0.00003 0.00012 0.00111 0.00123 -3.14062 D114 0.00052 -0.00001 0.00034 -0.00037 -0.00003 0.00049 D115 -0.00084 0.00004 -0.00005 0.00179 0.00174 0.00090 D116 3.14152 -0.00001 0.00017 0.00031 0.00049 -3.14117 D117 0.00068 -0.00004 0.00005 -0.00106 -0.00101 -0.00033 D118 -3.13965 -0.00007 -0.00002 -0.00215 -0.00218 3.14136 D119 3.14149 0.00001 -0.00018 0.00043 0.00026 -3.14144 D120 0.00116 -0.00002 -0.00025 -0.00066 -0.00091 0.00025 D121 3.14025 -0.00014 -0.00011 -0.00366 -0.00377 3.13648 D122 0.00106 -0.00002 0.00008 -0.00153 -0.00146 -0.00040 D123 -0.00258 -0.00011 -0.00004 -0.00259 -0.00263 -0.00521 D124 3.14141 0.00001 0.00015 -0.00046 -0.00032 3.14110 Item Value Threshold Converged? Maximum Force 0.000881 0.000002 NO RMS Force 0.000177 0.000001 NO Maximum Displacement 0.113233 0.000006 NO RMS Displacement 0.026395 0.000004 NO Predicted change in Energy=-4.032481D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981228 7.930897 6.674924 2 9 0 -1.984701 10.845864 2.815187 3 9 0 2.367397 9.353623 -0.047278 4 8 0 1.068628 8.408878 4.465329 5 7 0 1.122084 11.172724 5.109062 6 7 0 2.118452 10.882816 5.969973 7 7 0 2.728281 12.567621 4.587362 8 7 0 -0.494358 7.384437 6.481653 9 7 0 3.796114 4.297528 11.980930 10 6 0 3.054402 11.745108 5.616735 11 6 0 1.502096 12.171514 4.293676 12 6 0 -0.110584 10.417747 5.119624 13 6 0 -0.064743 9.184746 4.177614 14 6 0 -1.365980 8.339082 4.369002 15 6 0 -1.387139 7.122040 3.437224 16 6 0 -1.486702 7.881637 5.796122 17 6 0 -2.195465 7.237885 8.030071 18 6 0 -0.869458 7.022060 7.756873 19 6 0 3.002098 4.760732 11.269099 20 6 0 0.124560 6.445906 8.671982 21 6 0 -0.117365 6.370449 10.051406 22 6 0 0.820063 5.815722 10.906413 23 6 0 2.029772 5.329624 10.390663 24 6 0 2.287188 5.405991 9.015474 25 6 0 1.339801 5.959987 8.169450 26 6 0 0.060437 9.647503 2.732246 27 6 0 1.169809 9.281742 1.969433 28 6 0 1.286531 9.722532 0.660774 29 6 0 0.332201 10.526986 0.058871 30 6 0 -0.778922 10.899447 0.807872 31 6 0 -0.894062 10.458717 2.116004 32 1 0 4.007088 11.785099 6.127697 33 1 0 0.860661 12.579554 3.525083 34 1 0 0.880048 7.956632 5.311985 35 1 0 -2.222758 8.978373 4.139647 36 1 0 -2.746749 7.014646 8.932299 37 1 0 -1.039237 6.763665 10.466947 38 1 0 0.625278 5.764624 11.972096 39 1 0 3.223111 5.029285 8.617134 40 1 0 1.533697 6.012548 7.103985 41 1 0 1.935148 8.651998 2.405827 42 1 0 0.456906 10.852501 -0.967717 43 1 0 -1.557562 11.527700 0.389680 44 1 0 -0.932287 11.081169 4.845506 45 1 0 -0.260122 10.085511 6.148117 46 1 0 -0.509455 6.495546 3.612692 47 1 0 -2.284719 6.524064 3.613895 48 1 0 -1.387618 7.438548 2.391320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938387 0.000000 3 F 8.707465 5.418603 0.000000 4 O 4.638115 4.240836 4.789882 0.000000 5 N 5.458804 3.875670 5.607832 2.838326 0.000000 6 N 5.934435 5.175897 6.213511 3.080009 1.348319 7 N 7.645627 5.321396 5.651541 4.479339 2.190382 8 N 2.553526 5.257905 7.395557 2.749175 4.341429 9 N 9.342774 12.661334 13.125666 8.990363 10.081732 10 C 7.217811 5.835227 6.186454 4.049624 2.078270 11 C 6.614633 4.012609 5.247203 3.791409 1.344189 12 C 4.104142 3.001004 5.828347 2.419544 1.445536 13 C 4.039131 2.881278 4.877862 1.403310 2.495639 14 C 2.844806 3.013489 5.871194 2.437512 3.842874 15 C 3.698388 3.822417 5.587330 2.956982 5.049681 16 C 1.734453 4.233275 7.153052 2.928942 4.255475 17 C 1.712925 6.344836 9.515231 4.973220 5.917887 18 C 2.540900 6.347086 8.764599 4.063706 5.310853 19 C 8.182700 11.548403 12.229386 7.958553 9.088132 20 C 3.979869 7.623035 9.461006 4.737136 6.002688 21 C 4.694394 8.710863 10.819278 6.063499 7.001774 22 C 6.068712 9.931614 11.614402 6.947935 7.899238 23 C 6.758954 10.194740 11.191835 6.746494 7.928494 24 C 6.293610 9.288962 9.885530 5.586236 7.062062 25 C 4.978894 7.974474 8.949153 4.448721 6.048637 26 C 5.267179 2.371822 3.624111 2.356739 3.017060 27 C 6.418531 3.621148 2.346594 2.646059 3.665429 28 C 7.589053 4.074841 1.343765 4.030857 4.681599 29 C 7.841598 3.614831 2.351610 4.944247 5.152216 30 C 6.934316 2.342241 3.608348 4.795139 4.710493 31 C 5.615148 1.352123 4.066711 3.684199 3.678729 32 H 7.999431 6.910603 6.836007 4.774608 3.120235 33 H 6.803795 3.406717 5.043674 4.280403 2.134597 34 H 4.094841 4.773725 5.734587 0.978220 3.231564 35 H 2.846070 2.301823 6.224201 3.356131 4.116177 36 H 2.447496 7.257961 10.595193 6.037781 6.846504 37 H 4.417374 8.723972 11.351739 6.570331 7.267602 38 H 6.764588 10.792589 12.664172 7.971210 8.751891 39 H 7.119365 9.727101 9.721326 5.770696 7.379887 40 H 4.924298 7.357571 7.937153 3.594606 5.547663 41 H 6.551025 4.510636 2.587826 2.247557 3.784523 42 H 8.875050 4.502428 2.596886 5.988613 6.121459 43 H 7.380252 2.555472 4.508087 5.764967 5.438666 44 H 4.179610 2.298943 6.149119 3.359960 2.073231 45 H 3.510599 3.828933 6.769228 2.721847 2.042587 46 H 4.188933 4.662364 5.462625 2.622628 5.174654 47 H 3.440088 4.405213 6.561461 3.939848 5.954148 48 H 4.596875 3.485107 4.869745 3.358005 5.256310 6 7 8 9 10 6 N 0.000000 7 N 2.263199 0.000000 8 N 4.396277 6.390550 0.000000 9 N 9.072605 11.144485 7.627530 0.000000 10 C 1.320729 1.357384 5.688341 9.824437 0.000000 11 C 2.202410 1.321621 5.629314 11.240820 2.083737 12 C 2.430635 3.600613 3.347144 9.989839 3.467873 13 C 3.295805 4.405986 2.955380 9.984130 4.284342 14 C 4.601626 5.889923 2.476765 10.046035 5.718184 15 C 5.731267 6.921982 3.183466 10.384550 6.771285 16 C 4.694085 6.417602 1.304571 8.888522 5.964914 17 C 6.011606 8.031289 2.304961 7.755901 7.328052 18 C 5.198659 7.330946 1.377754 6.858082 6.502619 19 C 8.145028 10.279498 6.482953 1.162636 8.985180 20 C 5.564408 7.806336 2.462000 5.389339 6.782334 21 C 6.482162 8.738330 3.730072 4.830671 7.655937 22 C 7.192336 9.442448 4.875148 3.509470 8.254125 23 C 7.098472 9.303484 5.086634 2.591165 8.062176 24 C 6.268904 8.431587 4.251058 3.507061 7.233563 25 C 5.447774 7.643301 2.870864 4.829557 6.551629 26 C 4.030422 4.368745 4.414444 11.318820 4.656613 27 C 4.412220 4.481003 5.170043 11.487817 4.787763 28 C 5.497813 5.058781 6.520804 12.801352 5.637174 29 C 6.185341 5.514764 7.197981 13.890296 6.307460 30 C 5.919657 5.419209 6.680423 13.760578 6.207630 31 C 4.910008 4.865846 5.354423 12.540923 5.431416 32 H 2.099033 2.149493 6.305088 9.506238 1.081801 33 H 3.230858 2.148624 6.129161 12.194679 3.143852 34 H 3.244864 5.020185 1.893284 8.146614 4.378725 35 H 5.081644 6.131552 3.318582 10.937223 6.138813 36 H 6.885368 8.926923 3.348982 7.712712 8.186793 37 H 6.867400 9.080177 4.069991 5.635122 8.068284 38 H 8.028134 10.258542 5.832868 3.493802 9.058557 39 H 6.518555 8.562151 4.891482 3.489831 7.357522 40 H 5.034623 7.122457 2.526338 5.643086 6.114466 41 H 4.208716 4.551951 4.911371 10.682097 4.596736 42 H 7.133947 6.241770 8.271970 14.892463 7.134335 43 H 6.713318 6.088549 7.443733 14.672911 6.974209 44 H 3.257419 3.959285 4.066274 10.921989 4.114523 45 H 2.514965 4.186571 2.731650 9.163815 3.744689 46 H 5.631236 6.950037 3.003546 9.664192 6.653959 47 H 6.628555 7.912167 3.488505 10.580230 7.731551 48 H 6.079660 6.933297 4.187082 11.344501 6.977198 11 12 13 14 15 11 C 0.000000 12 C 2.521631 0.000000 13 C 3.374794 1.552345 0.000000 14 C 4.787386 2.541712 1.563648 0.000000 15 C 5.880338 3.914300 2.559622 1.532921 0.000000 16 C 5.439972 2.963647 2.517862 1.503497 2.480182 17 C 7.209251 4.788419 4.813696 3.912047 4.664875 18 C 6.643409 4.365966 4.258623 3.668617 4.351707 19 C 10.287187 8.916650 8.903177 8.916055 9.283288 20 C 7.338239 5.333860 5.266538 4.931679 5.490454 21 C 8.332254 6.379901 6.513406 6.142009 6.776770 22 C 9.197257 7.451957 7.576934 7.340563 7.897277 23 C 9.179496 7.632429 7.605980 7.539786 7.952254 24 C 8.287583 6.785621 6.573846 6.598360 6.896548 25 C 7.323321 5.592556 5.320392 5.236864 5.583953 26 C 3.299557 2.514378 1.522795 2.534877 2.995068 27 C 3.723346 3.585194 2.531717 3.616181 3.654683 28 C 4.386566 4.724045 3.805696 4.764525 4.649704 29 C 4.691131 5.081261 4.350083 5.123277 5.095395 30 C 4.355689 4.389751 3.847780 4.425127 4.642437 31 C 3.662991 3.104392 2.561447 3.129147 3.622452 32 H 3.128568 4.454334 5.210036 6.621020 7.621053 33 H 1.081051 2.856447 3.578672 4.863304 5.902946 34 H 4.380539 2.659970 1.920336 2.465791 3.058007 35 H 4.908606 2.737413 2.168193 1.093328 2.153515 36 H 8.134051 5.750387 5.874480 4.948165 5.661795 37 H 8.591419 6.542827 6.809331 6.306634 7.047445 38 H 10.038684 8.315613 8.539749 8.270428 8.873355 39 H 8.524413 7.237515 6.912827 7.075389 7.243307 40 H 6.769911 5.103639 4.602336 4.615303 4.817405 41 H 4.017275 3.829827 2.724447 3.853494 3.800281 42 H 5.523991 6.129174 5.433964 6.174201 6.059732 43 H 5.001719 5.069330 4.697488 5.102842 5.359702 44 H 2.723892 1.091085 2.189779 2.816769 4.226683 45 H 3.300875 1.091119 2.175416 2.727304 4.171482 46 H 6.060255 4.220616 2.783649 2.168932 1.092526 47 H 6.833430 4.706894 3.510741 2.169921 1.092904 48 H 5.862625 4.236753 2.826668 2.173166 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430492 0.000000 18 C 2.228095 1.370953 0.000000 19 C 7.735816 6.606228 5.695461 0.000000 20 C 3.595561 2.534126 1.468826 4.226707 0.000000 21 C 4.718709 3.026011 2.501024 3.715510 1.402508 22 C 5.975302 4.403328 3.772178 2.450678 2.423538 23 C 6.323619 5.202546 4.266933 1.428533 2.798175 24 C 5.543942 4.941765 3.763000 2.450772 2.424123 25 C 4.161075 3.761723 2.485768 3.716082 1.401952 26 C 3.859956 6.241980 5.744958 10.267023 6.747948 27 C 4.864247 7.227293 6.539055 10.501458 7.352461 28 C 6.119765 8.520816 7.892748 11.836351 8.733036 29 C 6.574369 8.985951 8.543286 12.885932 9.533311 30 C 5.872884 8.220328 7.958074 12.705007 9.082650 31 C 4.531648 6.858834 6.605348 11.464129 7.753779 32 H 6.747495 7.922617 7.008671 8.762748 7.074913 33 H 5.721726 7.626811 7.196325 11.211133 8.040774 34 H 2.416923 4.166938 3.148282 7.085484 3.760670 35 H 2.118612 4.262094 4.329308 9.793707 5.697837 36 H 3.489269 1.080632 2.214927 6.602272 2.938646 37 H 4.823556 2.738633 2.727654 4.581220 2.162705 38 H 6.861841 5.066226 4.645803 2.674187 3.406701 39 H 6.186789 5.880776 4.632529 2.674675 3.407469 40 H 3.785077 4.033081 2.687105 4.590362 2.152228 41 H 4.878177 7.119958 6.257492 9.738477 6.885476 42 H 7.638925 10.052896 9.620291 13.904220 10.604355 43 H 6.521381 8.785500 8.663130 13.599416 9.861577 44 H 3.383497 5.148583 4.995635 9.833100 6.102828 45 H 2.546656 3.923809 3.513420 8.075878 4.445739 46 H 2.764711 4.786119 4.192977 8.600067 5.099103 47 H 2.691088 4.474385 4.406272 9.468998 5.603123 48 H 3.434941 5.699859 5.406580 10.259399 6.535957 21 22 23 24 25 21 C 0.000000 22 C 1.384749 0.000000 23 C 2.410105 1.402029 0.000000 24 C 2.790199 2.428166 1.401157 0.000000 25 C 2.415278 2.789607 2.409814 1.385716 0.000000 26 C 8.021272 9.059613 9.009646 7.901126 6.693112 27 C 8.686238 9.591936 9.342157 8.118909 7.035849 28 C 10.069328 10.975148 10.701439 9.457000 8.398798 29 C 10.831882 11.836519 11.689322 10.500823 9.362384 30 C 10.314669 11.418473 11.434228 10.341364 9.114828 31 C 8.960346 10.087959 10.164958 9.124312 7.865935 32 H 7.856529 8.284124 7.984724 7.210432 6.724219 33 H 9.061038 10.011748 10.053084 9.145456 8.100518 34 H 5.096364 5.990386 5.832325 4.711862 3.516117 35 H 6.795796 8.065372 8.394795 7.541565 6.167803 36 H 2.929343 4.249316 5.270794 5.285377 4.288838 37 H 1.084962 2.132773 3.388379 3.874940 3.403559 38 H 2.146531 1.084543 2.159342 3.410598 3.874123 39 H 3.874872 3.410854 2.158626 1.084681 2.147902 40 H 3.397262 3.873819 3.393336 2.142300 1.084239 41 H 8.238516 9.030384 8.648973 7.372104 6.389109 42 H 11.909645 12.903332 12.727485 11.518615 10.402117 43 H 11.046282 12.201699 12.300601 11.254410 9.995948 44 H 7.067982 8.217679 8.520729 7.743468 6.514407 45 H 5.390522 6.483770 6.772095 6.050490 4.864719 46 H 6.451854 7.445007 7.331298 6.180485 4.946778 47 H 6.794304 7.957527 8.121952 7.164460 5.848796 48 H 7.837811 8.945067 8.950732 7.843143 6.558334 26 27 28 29 30 26 C 0.000000 27 C 1.395124 0.000000 28 C 2.408305 1.385824 0.000000 29 C 2.827416 2.429499 1.385705 0.000000 30 C 2.444401 2.786349 2.381776 1.390800 0.000000 31 C 1.396026 2.380402 2.722985 2.395867 1.385175 32 H 5.628007 5.622110 6.445376 7.205436 7.210466 33 H 3.140998 3.659396 4.067948 4.062872 3.590853 34 H 3.191530 3.607289 4.991733 5.873845 5.630219 35 H 2.764325 4.038734 4.997143 5.057544 4.108030 36 H 7.297458 8.304256 9.592608 10.027671 9.217935 37 H 8.327750 9.133912 10.503577 11.152196 10.510480 38 H 10.038458 10.616964 12.002013 12.833196 12.368431 39 H 8.121722 8.154225 9.438251 10.574779 10.557445 40 H 5.873287 6.097842 7.439089 8.453246 8.298856 41 H 2.147585 1.082941 2.147547 3.404882 3.869193 42 H 3.911385 3.406224 2.148741 1.084156 2.163837 43 H 3.411843 3.870206 3.379495 2.163809 1.084374 44 H 2.739848 3.991058 4.927579 4.981759 4.044630 45 H 3.458726 4.489115 5.712690 6.133895 5.426773 46 H 3.321867 3.644602 4.727878 5.439719 5.228190 47 H 4.004115 4.716228 5.630715 5.959014 5.411577 48 H 2.663189 3.180532 3.919496 4.235156 3.854301 31 32 33 34 35 31 C 0.000000 32 H 6.471031 0.000000 33 H 3.092330 4.159899 0.000000 34 H 4.429694 5.010083 4.956288 0.000000 35 H 2.837602 7.116252 4.780551 3.470696 0.000000 36 H 7.858496 8.731399 8.556845 5.210343 5.205795 37 H 9.133058 8.337223 9.253305 5.628541 6.807377 38 H 11.022044 9.046533 10.855907 7.016188 8.932343 39 H 9.417778 7.242441 9.408332 4.998332 8.080883 40 H 7.109317 6.355561 7.509133 2.723598 5.629775 41 H 3.369370 5.287871 4.222907 3.168994 4.516727 42 H 3.389619 7.988645 4.830216 6.928186 6.064497 43 H 2.136154 7.997277 4.096944 6.551607 4.582991 44 H 2.799837 5.151404 2.683904 3.642100 2.566185 45 H 4.098670 4.593267 3.789025 2.555627 3.018550 46 H 4.253790 7.396201 6.236990 2.636871 3.062273 47 H 4.433858 8.578143 6.824241 3.866719 2.510754 48 H 3.072591 7.871206 5.724519 3.733765 2.474907 36 37 38 39 40 36 H 0.000000 37 H 2.309487 0.000000 38 H 4.708873 2.456454 0.000000 39 H 6.299223 4.959586 4.306417 0.000000 40 H 4.761214 4.300429 4.958347 2.471952 0.000000 41 H 8.197311 8.797410 10.078005 7.305015 5.403753 42 H 11.090666 12.235546 13.905165 11.551239 9.472961 43 H 9.734381 11.158674 13.119840 11.522814 9.222509 44 H 6.044068 7.088927 9.026624 8.253352 6.072292 45 H 4.833755 5.503996 7.305664 6.617732 4.551978 46 H 5.794236 6.879925 8.467674 6.412987 4.073927 47 H 5.360930 6.969431 8.882813 7.589662 5.198335 48 H 6.694127 8.111263 9.932021 8.113207 5.725100 41 42 43 44 45 41 H 0.000000 42 H 4.290479 0.000000 43 H 4.953133 2.521211 0.000000 44 H 4.480523 5.981280 4.521587 0.000000 45 H 4.569344 7.192879 6.076418 1.771986 0.000000 46 H 3.476046 6.395081 6.067035 4.767238 4.402090 47 H 4.877992 6.873358 5.996723 4.910514 4.817175 48 H 3.537435 5.132298 4.555942 4.415772 4.731932 46 47 48 46 H 0.000000 47 H 1.775494 0.000000 48 H 1.775436 1.770808 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301940 0.0728929 0.0657584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5464131110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.007835 -0.007093 0.011587 Rot= 1.000000 0.000335 -0.000031 -0.000210 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3616 3367. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2100 284. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75154096 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000039701 -0.000192121 -0.000077817 2 9 -0.000434131 -0.000124114 0.000088388 3 9 -0.000406149 0.000159713 0.000190083 4 8 -0.000682324 -0.000220089 0.000416617 5 7 -0.001444006 -0.000991485 -0.000410589 6 7 0.000178068 0.000979435 -0.000850690 7 7 -0.000288593 -0.000881399 0.000526895 8 7 -0.000219802 -0.000232777 -0.000062898 9 7 -0.000345020 0.000136599 -0.000109030 10 6 0.001628628 0.000264424 0.000693924 11 6 -0.000355140 0.000382090 0.000030626 12 6 0.000237740 0.000349905 0.000190887 13 6 0.000480965 -0.000058223 0.000085288 14 6 0.000406615 -0.000035931 0.000143515 15 6 -0.000168483 -0.000038012 0.000006115 16 6 -0.000062871 -0.000054373 0.000150033 17 6 -0.000025083 0.000239849 0.000273105 18 6 -0.000036600 -0.000163323 -0.000261381 19 6 0.000555763 -0.000229866 0.000096222 20 6 0.000058094 -0.000016947 -0.000010371 21 6 0.000126646 -0.000087178 -0.000046838 22 6 -0.000110345 0.000089699 -0.000307629 23 6 -0.000038910 -0.000010272 0.000115151 24 6 -0.000304364 0.000125140 0.000045870 25 6 -0.000017549 -0.000014314 0.000050159 26 6 0.000075240 0.000226913 -0.000243138 27 6 -0.000047830 -0.000126144 -0.000070430 28 6 0.000420568 -0.000144565 -0.000405295 29 6 -0.000007988 0.000020650 0.000033935 30 6 0.000008400 -0.000048963 0.000087378 31 6 0.000354199 0.000026103 -0.000233110 32 1 0.000143878 0.000041684 0.000053376 33 1 -0.000077968 -0.000104175 -0.000111031 34 1 0.000470810 0.000362863 -0.000174952 35 1 -0.000083768 0.000239472 -0.000112886 36 1 0.000007875 0.000013462 0.000017852 37 1 -0.000046136 0.000047457 0.000004076 38 1 0.000060772 -0.000036985 0.000047987 39 1 0.000048854 -0.000021828 0.000039769 40 1 -0.000031201 0.000012483 0.000000728 41 1 -0.000067053 0.000122892 0.000046398 42 1 0.000052133 -0.000029134 0.000010182 43 1 -0.000046551 0.000006709 0.000028172 44 1 0.000020071 -0.000051132 -0.000082653 45 1 -0.000009367 0.000064470 0.000103155 46 1 0.000004178 0.000049568 -0.000015515 47 1 0.000000044 -0.000033550 0.000014095 48 1 0.000057394 -0.000014678 -0.000003726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628628 RMS 0.000310211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001262815 RMS 0.000219574 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= -2.02D-06 DEPred=-4.03D-05 R= 5.00D-02 Trust test= 5.00D-02 RLast= 8.82D-02 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00333 0.00552 0.00754 0.00834 Eigenvalues --- 0.01109 0.01177 0.01310 0.01487 0.01682 Eigenvalues --- 0.01703 0.01720 0.01799 0.01809 0.02008 Eigenvalues --- 0.02073 0.02081 0.02141 0.02147 0.02167 Eigenvalues --- 0.02180 0.02183 0.02185 0.02205 0.02213 Eigenvalues --- 0.02219 0.02235 0.02238 0.02248 0.02252 Eigenvalues --- 0.02262 0.02270 0.02273 0.02387 0.02453 Eigenvalues --- 0.02484 0.02530 0.02561 0.04245 0.04508 Eigenvalues --- 0.04996 0.05376 0.05508 0.05593 0.05633 Eigenvalues --- 0.05902 0.06728 0.07251 0.09593 0.12719 Eigenvalues --- 0.15712 0.15905 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16029 0.16318 0.16470 Eigenvalues --- 0.17348 0.18743 0.20823 0.21938 0.22001 Eigenvalues --- 0.22373 0.22949 0.23145 0.23532 0.23657 Eigenvalues --- 0.23826 0.24018 0.24569 0.24915 0.24978 Eigenvalues --- 0.24998 0.24999 0.25000 0.25029 0.25165 Eigenvalues --- 0.26217 0.27424 0.29088 0.29174 0.29583 Eigenvalues --- 0.30654 0.32403 0.33396 0.34358 0.34439 Eigenvalues --- 0.34491 0.34565 0.34597 0.34755 0.35335 Eigenvalues --- 0.35413 0.35419 0.35454 0.35476 0.35498 Eigenvalues --- 0.35616 0.35705 0.35825 0.35868 0.35949 Eigenvalues --- 0.36917 0.39200 0.41000 0.41724 0.42456 Eigenvalues --- 0.42981 0.43134 0.45061 0.45420 0.45518 Eigenvalues --- 0.46739 0.46766 0.47004 0.47131 0.47613 Eigenvalues --- 0.47790 0.48114 0.48208 0.49251 0.52232 Eigenvalues --- 0.52648 0.53929 0.54406 0.56847 0.59531 Eigenvalues --- 0.63251 0.64447 1.26617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.54783555D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50437 1.49761 -0.24720 -0.21767 -0.21212 RFO-DIIS coefs: -0.32499 Iteration 1 RMS(Cart)= 0.01780061 RMS(Int)= 0.00004802 Iteration 2 RMS(Cart)= 0.00009389 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27764 0.00008 0.00107 -0.00075 0.00032 3.27796 R2 3.23696 0.00001 -0.00021 0.00046 0.00025 3.23721 R3 2.55514 0.00036 0.00011 0.00053 0.00063 2.55578 R4 2.53935 -0.00047 -0.00029 -0.00069 -0.00097 2.53837 R5 2.65187 -0.00020 -0.00021 -0.00056 -0.00077 2.65110 R6 1.84857 -0.00041 -0.00092 0.00014 -0.00078 1.84779 R7 2.54795 0.00064 0.00072 -0.00021 0.00051 2.54847 R8 2.54015 -0.00011 -0.00012 0.00033 0.00021 2.54035 R9 2.73167 -0.00034 0.00014 -0.00128 -0.00115 2.73052 R10 2.49582 0.00016 -0.00000 0.00012 0.00011 2.49593 R11 2.56508 -0.00027 0.00007 -0.00040 -0.00033 2.56475 R12 2.49750 0.00059 0.00063 -0.00065 -0.00002 2.49748 R13 2.46528 -0.00021 -0.00025 -0.00017 -0.00042 2.46486 R14 2.60358 -0.00010 0.00019 -0.00052 -0.00032 2.60325 R15 2.19706 -0.00036 0.00008 -0.00036 -0.00028 2.19679 R16 2.04431 0.00015 0.00022 -0.00005 0.00017 2.04448 R17 2.04289 0.00009 -0.00002 0.00022 0.00020 2.04309 R18 2.93351 0.00012 0.00073 -0.00093 -0.00020 2.93331 R19 2.06185 -0.00003 -0.00028 0.00044 0.00017 2.06202 R20 2.06192 0.00008 -0.00020 0.00061 0.00042 2.06233 R21 2.95487 0.00028 0.00111 -0.00156 -0.00045 2.95442 R22 2.87767 0.00046 0.00077 0.00014 0.00090 2.87857 R23 2.89680 0.00003 -0.00008 0.00015 0.00006 2.89686 R24 2.84120 0.00013 0.00060 -0.00110 -0.00050 2.84070 R25 2.06609 0.00023 -0.00008 0.00057 0.00049 2.06658 R26 2.06457 -0.00003 -0.00001 -0.00004 -0.00004 2.06453 R27 2.06529 0.00002 -0.00018 0.00030 0.00012 2.06541 R28 2.06499 -0.00000 0.00010 -0.00016 -0.00005 2.06494 R29 2.59073 0.00004 -0.00002 0.00015 0.00013 2.59086 R30 2.04210 0.00001 0.00011 -0.00014 -0.00003 2.04207 R31 2.77568 -0.00007 -0.00003 -0.00014 -0.00016 2.77551 R32 2.69954 0.00017 -0.00030 0.00075 0.00045 2.69998 R33 2.65036 -0.00012 0.00034 -0.00071 -0.00037 2.64998 R34 2.64930 -0.00016 0.00051 -0.00099 -0.00048 2.64883 R35 2.61680 -0.00008 -0.00022 0.00015 -0.00007 2.61673 R36 2.05028 0.00006 -0.00002 0.00018 0.00016 2.05044 R37 2.64945 -0.00005 0.00050 -0.00076 -0.00026 2.64919 R38 2.04949 0.00004 0.00007 0.00001 0.00007 2.04956 R39 2.64780 -0.00011 0.00027 -0.00056 -0.00029 2.64751 R40 2.61862 -0.00008 -0.00029 0.00025 -0.00004 2.61859 R41 2.04975 0.00003 0.00013 -0.00009 0.00004 2.04979 R42 2.04892 -0.00001 -0.00003 0.00006 0.00003 2.04895 R43 2.63640 0.00005 0.00028 -0.00031 -0.00003 2.63637 R44 2.63811 0.00001 -0.00013 0.00013 -0.00001 2.63810 R45 2.61883 0.00015 0.00020 0.00002 0.00023 2.61905 R46 2.04646 -0.00010 -0.00006 -0.00011 -0.00017 2.04630 R47 2.61860 -0.00005 0.00021 -0.00027 -0.00006 2.61854 R48 2.62823 0.00002 -0.00020 0.00024 0.00004 2.62827 R49 2.04876 -0.00001 0.00008 -0.00012 -0.00004 2.04872 R50 2.61760 -0.00011 0.00001 -0.00021 -0.00020 2.61740 R51 2.04917 0.00003 -0.00002 0.00008 0.00006 2.04923 A1 1.56488 0.00004 0.00032 -0.00054 -0.00021 1.56467 A2 1.85184 0.00050 0.00027 0.00239 0.00266 1.85450 A3 1.91577 -0.00077 -0.00136 -0.00016 -0.00152 1.91425 A4 2.10969 0.00067 0.00005 0.00107 0.00111 2.11080 A5 2.25698 0.00011 0.00126 -0.00081 0.00044 2.25742 A6 1.78496 0.00121 0.00249 -0.00001 0.00248 1.78743 A7 1.78218 0.00094 0.00184 0.00020 0.00205 1.78423 A8 1.96008 0.00002 -0.00022 0.00006 -0.00016 1.95992 A9 2.01328 -0.00126 -0.00269 -0.00004 -0.00273 2.01055 A10 2.11986 0.00067 0.00145 0.00009 0.00154 2.12140 A11 2.15001 0.00059 0.00124 -0.00004 0.00120 2.15121 A12 1.92858 -0.00012 -0.00028 0.00002 -0.00027 1.92831 A13 2.14598 -0.00004 -0.00052 0.00041 -0.00013 2.14586 A14 2.20851 0.00016 0.00083 -0.00037 0.00044 2.20895 A15 1.96625 -0.00021 -0.00107 0.00048 -0.00059 1.96565 A16 1.89948 0.00005 0.00081 -0.00091 -0.00010 1.89939 A17 1.85749 0.00007 0.00031 0.00028 0.00058 1.85808 A18 1.93129 -0.00003 -0.00009 -0.00108 -0.00116 1.93013 A19 1.91155 0.00015 0.00059 0.00038 0.00097 1.91252 A20 1.89520 -0.00002 -0.00053 0.00094 0.00040 1.89560 A21 1.91620 -0.00025 0.00050 -0.00025 0.00024 1.91645 A22 1.92623 0.00030 0.00049 -0.00035 0.00013 1.92636 A23 1.87153 0.00017 -0.00004 0.00135 0.00131 1.87285 A24 1.90786 0.00018 0.00035 -0.00084 -0.00049 1.90737 A25 1.91456 0.00010 -0.00058 0.00025 -0.00033 1.91423 A26 1.92723 -0.00051 -0.00072 -0.00012 -0.00084 1.92639 A27 1.94601 -0.00002 -0.00037 0.00076 0.00038 1.94639 A28 1.92575 0.00079 0.00229 -0.00191 0.00038 1.92613 A29 1.88622 -0.00040 -0.00073 -0.00040 -0.00113 1.88509 A30 1.91166 -0.00055 0.00056 -0.00136 -0.00081 1.91085 A31 1.90276 0.00019 -0.00082 0.00147 0.00065 1.90341 A32 1.89031 -0.00001 -0.00099 0.00154 0.00055 1.89085 A33 1.92470 -0.00005 -0.00000 -0.00072 -0.00072 1.92397 A34 1.92567 0.00003 -0.00025 0.00077 0.00052 1.92619 A35 1.93033 0.00002 0.00008 0.00013 0.00020 1.93052 A36 1.89659 0.00001 0.00014 -0.00007 0.00007 1.89666 A37 1.89670 -0.00002 0.00009 -0.00050 -0.00042 1.89628 A38 1.88898 0.00001 -0.00004 0.00040 0.00036 1.88934 A39 1.98233 -0.00002 -0.00030 0.00058 0.00027 1.98260 A40 2.14299 -0.00003 -0.00145 0.00164 0.00017 2.14316 A41 2.15756 0.00005 0.00174 -0.00218 -0.00045 2.15711 A42 1.92807 -0.00015 -0.00052 0.00036 -0.00017 1.92791 A43 2.10608 0.00008 0.00043 -0.00019 0.00024 2.10632 A44 2.24885 0.00006 0.00004 -0.00018 -0.00014 2.24871 A45 1.98927 0.00011 0.00076 -0.00045 0.00031 1.98958 A46 2.08930 -0.00010 -0.00041 0.00000 -0.00041 2.08889 A47 2.20453 -0.00002 -0.00035 0.00046 0.00010 2.20463 A48 2.11430 0.00004 0.00003 0.00026 0.00030 2.11459 A49 2.09353 -0.00003 -0.00034 0.00021 -0.00013 2.09340 A50 2.07536 -0.00002 0.00031 -0.00048 -0.00017 2.07519 A51 2.10838 -0.00000 -0.00023 0.00030 0.00007 2.10845 A52 2.09875 -0.00002 0.00030 -0.00061 -0.00031 2.09844 A53 2.07591 0.00002 -0.00007 0.00029 0.00023 2.07614 A54 2.08962 0.00008 -0.00018 0.00058 0.00040 2.09002 A55 2.09902 0.00004 -0.00018 0.00059 0.00042 2.09943 A56 2.09450 -0.00012 0.00036 -0.00117 -0.00081 2.09369 A57 2.09341 0.00013 -0.00018 0.00058 0.00039 2.09381 A58 2.09461 0.00004 -0.00028 0.00068 0.00040 2.09500 A59 2.09516 -0.00016 0.00046 -0.00125 -0.00079 2.09437 A60 2.08909 0.00011 -0.00033 0.00094 0.00061 2.08970 A61 2.09443 -0.00012 0.00038 -0.00115 -0.00077 2.09365 A62 2.09966 0.00000 -0.00005 0.00022 0.00016 2.09982 A63 2.10872 -0.00001 -0.00004 -0.00009 -0.00012 2.10859 A64 2.08341 -0.00003 0.00009 -0.00049 -0.00040 2.08301 A65 2.09102 0.00004 -0.00005 0.00058 0.00053 2.09155 A66 2.09979 0.00026 0.00065 -0.00017 0.00047 2.10026 A67 2.14048 -0.00019 -0.00026 -0.00017 -0.00044 2.14004 A68 2.04280 -0.00007 -0.00034 0.00032 -0.00002 2.04278 A69 2.09429 0.00002 0.00023 -0.00014 0.00009 2.09438 A70 2.08759 -0.00008 -0.00013 -0.00033 -0.00046 2.08713 A71 2.10130 0.00006 -0.00009 0.00047 0.00037 2.10168 A72 2.06918 0.00012 0.00020 0.00025 0.00045 2.06962 A73 2.07654 -0.00006 0.00009 -0.00029 -0.00021 2.07633 A74 2.13747 -0.00006 -0.00028 0.00005 -0.00024 2.13723 A75 2.06207 0.00002 0.00017 -0.00001 0.00015 2.06222 A76 2.10179 -0.00007 -0.00027 -0.00024 -0.00051 2.10128 A77 2.11932 0.00005 0.00010 0.00025 0.00035 2.11968 A78 2.08264 0.00002 -0.00010 0.00009 -0.00001 2.08263 A79 2.11897 0.00004 0.00010 0.00023 0.00033 2.11930 A80 2.08158 -0.00006 0.00000 -0.00032 -0.00032 2.08126 A81 2.08245 -0.00002 -0.00011 0.00017 0.00005 2.08250 A82 2.05362 -0.00004 -0.00021 0.00015 -0.00007 2.05356 A83 2.14710 0.00006 0.00033 -0.00031 0.00002 2.14712 A84 3.14508 -0.00032 -0.00290 -0.00586 -0.00877 3.13632 A85 3.14100 0.00006 0.00199 -0.00243 -0.00044 3.14056 D1 -0.00106 0.00016 0.00305 -0.00080 0.00225 0.00118 D2 3.11524 0.00001 0.00041 0.00125 0.00164 3.11688 D3 0.00984 -0.00019 -0.00308 -0.00020 -0.00328 0.00656 D4 -3.11288 -0.00003 -0.00074 0.00053 -0.00020 -3.11308 D5 1.28183 -0.00017 -0.00719 -0.00072 -0.00791 1.27392 D6 -0.82238 -0.00042 -0.00825 0.00071 -0.00754 -0.82992 D7 -2.92234 -0.00009 -0.00763 0.00024 -0.00740 -2.92974 D8 0.00393 -0.00004 -0.00054 -0.00011 -0.00065 0.00328 D9 3.10765 -0.00001 -0.00202 0.00220 0.00019 3.10784 D10 -0.00545 0.00009 0.00055 0.00124 0.00178 -0.00367 D11 -3.13166 -0.00004 0.00041 -0.00241 -0.00201 -3.13367 D12 -3.10502 0.00003 0.00220 -0.00138 0.00083 -3.10419 D13 0.05196 -0.00010 0.00206 -0.00503 -0.00296 0.04900 D14 -1.56722 -0.00009 -0.00302 0.00090 -0.00212 -1.56934 D15 2.56731 0.00006 -0.00276 0.00261 -0.00016 2.56715 D16 0.52790 0.00002 -0.00272 0.00182 -0.00089 0.52700 D17 1.52829 -0.00006 -0.00487 0.00374 -0.00113 1.52716 D18 -0.62036 0.00009 -0.00461 0.00545 0.00083 -0.61953 D19 -2.65978 0.00005 -0.00457 0.00466 0.00010 -2.65968 D20 -0.00129 -0.00001 0.00039 -0.00106 -0.00067 -0.00196 D21 3.13270 0.00002 -0.00018 0.00052 0.00034 3.13305 D22 -0.00182 0.00005 -0.00008 0.00177 0.00169 -0.00013 D23 -3.13567 0.00003 0.00050 0.00016 0.00066 -3.13501 D24 0.00427 -0.00008 -0.00027 -0.00173 -0.00200 0.00226 D25 3.12979 0.00005 -0.00014 0.00209 0.00195 3.13174 D26 -0.00810 -0.00008 -0.00212 0.00157 -0.00054 -0.00864 D27 -3.12416 0.00007 0.00064 -0.00056 0.00006 -3.12410 D28 0.01609 -0.00007 -0.00033 -0.00176 -0.00209 0.01400 D29 -3.13886 -0.00005 -0.00048 -0.00088 -0.00136 -3.14022 D30 0.91589 0.00003 0.00576 0.00249 0.00824 0.92413 D31 3.03119 0.00036 0.00688 0.00136 0.00824 3.03943 D32 -1.13650 -0.00009 0.00585 0.00084 0.00669 -1.12981 D33 3.04669 -0.00009 0.00599 0.00086 0.00685 3.05354 D34 -1.12120 0.00024 0.00711 -0.00026 0.00685 -1.11435 D35 0.99430 -0.00020 0.00609 -0.00079 0.00530 0.99960 D36 -1.14776 -0.00003 0.00565 0.00159 0.00724 -1.14052 D37 0.96753 0.00030 0.00677 0.00047 0.00724 0.97477 D38 3.08303 -0.00015 0.00575 -0.00006 0.00569 3.08872 D39 -1.05437 -0.00007 -0.00430 0.00069 -0.00361 -1.05797 D40 1.07406 -0.00023 -0.00227 -0.00185 -0.00411 1.06995 D41 3.13791 -0.00004 -0.00259 -0.00132 -0.00391 3.13400 D42 3.11962 -0.00007 -0.00543 0.00176 -0.00367 3.11594 D43 -1.03515 -0.00023 -0.00340 -0.00078 -0.00418 -1.03932 D44 1.02871 -0.00003 -0.00373 -0.00025 -0.00398 1.02473 D45 1.01182 0.00001 -0.00448 0.00206 -0.00243 1.00940 D46 3.14024 -0.00015 -0.00245 -0.00048 -0.00293 3.13732 D47 -1.07909 0.00004 -0.00278 0.00006 -0.00273 -1.08182 D48 -0.00401 -0.00000 -0.00855 -0.00240 -0.01095 -0.01496 D49 -3.12836 -0.00009 -0.01153 -0.00056 -0.01209 -3.14046 D50 2.07606 -0.00015 -0.00831 -0.00177 -0.01008 2.06598 D51 -1.04830 -0.00024 -0.01128 0.00007 -0.01121 -1.05951 D52 -2.10333 -0.00018 -0.00870 -0.00274 -0.01143 -2.11476 D53 1.05550 -0.00027 -0.01167 -0.00090 -0.01257 1.04293 D54 1.00789 0.00031 0.00231 -0.00401 -0.00170 1.00620 D55 3.10320 0.00031 0.00234 -0.00407 -0.00174 3.10146 D56 -1.09055 0.00036 0.00217 -0.00300 -0.00083 -1.09138 D57 -1.12865 -0.00029 -0.00072 -0.00116 -0.00187 -1.13053 D58 0.96665 -0.00029 -0.00070 -0.00122 -0.00191 0.96474 D59 3.05609 -0.00025 -0.00086 -0.00014 -0.00100 3.05509 D60 3.08900 -0.00007 0.00065 -0.00309 -0.00244 3.08656 D61 -1.09888 -0.00007 0.00067 -0.00315 -0.00248 -1.10136 D62 0.99056 -0.00003 0.00051 -0.00208 -0.00157 0.98898 D63 2.38924 -0.00013 -0.00375 -0.00330 -0.00704 2.38220 D64 -0.78018 -0.00030 -0.00670 -0.00100 -0.00770 -0.78788 D65 -1.74536 -0.00001 -0.00232 -0.00453 -0.00685 -1.75222 D66 1.36840 -0.00017 -0.00528 -0.00223 -0.00751 1.36089 D67 0.32789 -0.00010 -0.00358 -0.00264 -0.00622 0.32168 D68 -2.84153 -0.00026 -0.00654 -0.00034 -0.00687 -2.84840 D69 -0.01658 0.00019 0.00261 0.00112 0.00373 -0.01284 D70 3.13942 0.00017 0.00277 0.00018 0.00295 -3.14082 D71 3.10417 0.00001 0.00002 0.00031 0.00034 3.10451 D72 -0.02302 -0.00001 0.00018 -0.00063 -0.00045 -0.02347 D73 2.86513 -0.00001 -0.00045 0.00010 -0.00035 2.86478 D74 -0.27632 -0.00004 -0.00098 0.00007 -0.00091 -0.27723 D75 -0.29161 0.00001 -0.00061 0.00109 0.00048 -0.29113 D76 2.85013 -0.00001 -0.00113 0.00105 -0.00008 2.85005 D77 3.13214 -0.00003 -0.00077 -0.00006 -0.00084 3.13130 D78 -0.02802 -0.00003 -0.00040 -0.00078 -0.00118 -0.02920 D79 -0.00960 -0.00000 -0.00025 -0.00002 -0.00028 -0.00988 D80 3.11343 -0.00001 0.00012 -0.00074 -0.00062 3.11281 D81 -3.13522 0.00003 0.00069 0.00013 0.00083 -3.13440 D82 -0.00255 0.00002 0.00041 0.00056 0.00096 -0.00159 D83 0.00652 0.00000 0.00018 0.00010 0.00027 0.00679 D84 3.13919 -0.00000 -0.00011 0.00052 0.00041 3.13960 D85 0.00630 0.00000 0.00015 -0.00017 -0.00002 0.00628 D86 3.13822 0.00000 0.00034 -0.00032 0.00002 3.13824 D87 -3.11696 0.00000 -0.00023 0.00055 0.00032 -3.11665 D88 0.01495 0.00001 -0.00004 0.00040 0.00036 0.01531 D89 3.13774 0.00001 0.00036 0.00018 0.00055 3.13829 D90 0.00018 0.00001 0.00004 0.00030 0.00034 0.00051 D91 0.00580 0.00001 0.00018 0.00032 0.00050 0.00630 D92 -3.13177 0.00000 -0.00014 0.00044 0.00029 -3.13147 D93 -3.14078 -0.00002 -0.00044 -0.00011 -0.00055 -3.14133 D94 0.00453 -0.00001 -0.00013 -0.00046 -0.00059 0.00394 D95 -0.00321 -0.00001 -0.00012 -0.00022 -0.00034 -0.00356 D96 -3.14109 -0.00000 0.00019 -0.00057 -0.00038 -3.14147 D97 -0.00019 0.00000 0.00001 0.00003 0.00004 -0.00016 D98 -3.13283 0.00001 0.00030 -0.00039 -0.00010 -3.13292 D99 3.13767 -0.00000 -0.00030 0.00037 0.00007 3.13774 D100 0.00504 0.00000 -0.00001 -0.00005 -0.00006 0.00498 D101 -3.12530 -0.00003 -0.00108 0.00052 -0.00056 -3.12587 D102 0.01787 -0.00008 -0.00149 -0.00055 -0.00204 0.01583 D103 -0.00001 0.00005 0.00174 -0.00123 0.00051 0.00050 D104 -3.14002 0.00000 0.00132 -0.00229 -0.00097 -3.14099 D105 -0.01135 -0.00013 -0.00057 -0.00188 -0.00245 -0.01380 D106 3.12545 0.00004 0.00089 -0.00012 0.00077 3.12622 D107 -3.13624 -0.00022 -0.00347 -0.00009 -0.00355 -3.13979 D108 0.00057 -0.00005 -0.00201 0.00167 -0.00034 0.00023 D109 3.14078 -0.00002 -0.00057 0.00040 -0.00017 3.14061 D110 -0.00073 -0.00002 -0.00032 0.00017 -0.00015 -0.00088 D111 -0.00240 0.00003 -0.00016 0.00147 0.00132 -0.00108 D112 3.13927 0.00003 0.00009 0.00125 0.00134 3.14061 D113 -3.14062 -0.00003 -0.00068 0.00030 -0.00038 -3.14100 D114 0.00049 0.00002 0.00024 -0.00012 0.00012 0.00062 D115 0.00090 -0.00003 -0.00094 0.00053 -0.00041 0.00049 D116 -3.14117 0.00001 -0.00001 0.00011 0.00010 -3.14108 D117 -0.00033 0.00004 0.00070 -0.00012 0.00057 0.00024 D118 3.14136 0.00008 0.00131 -0.00004 0.00127 -3.14056 D119 -3.14144 -0.00000 -0.00024 0.00030 0.00006 -3.14137 D120 0.00025 0.00003 0.00037 0.00039 0.00076 0.00101 D121 3.13648 0.00017 0.00223 0.00073 0.00296 3.13943 D122 -0.00040 -0.00000 0.00080 -0.00101 -0.00021 -0.00061 D123 -0.00521 0.00013 0.00164 0.00064 0.00228 -0.00293 D124 3.14110 -0.00004 0.00020 -0.00109 -0.00089 3.14021 Item Value Threshold Converged? Maximum Force 0.001263 0.000002 NO RMS Force 0.000220 0.000001 NO Maximum Displacement 0.074290 0.000006 NO RMS Displacement 0.017802 0.000004 NO Predicted change in Energy=-3.102099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.975924 7.947837 6.684360 2 9 0 -1.997144 10.817236 2.802859 3 9 0 2.386005 9.366979 -0.033607 4 8 0 1.071876 8.416533 4.476930 5 7 0 1.117133 11.188427 5.099898 6 7 0 2.118837 10.910956 5.959139 7 7 0 2.714520 12.587983 4.564322 8 7 0 -0.493028 7.384516 6.485900 9 7 0 3.780172 4.258793 11.978660 10 6 0 3.049849 11.775649 5.598575 11 6 0 1.489091 12.184626 4.277481 12 6 0 -0.110716 10.426966 5.119446 13 6 0 -0.061131 9.189911 4.183132 14 6 0 -1.362035 8.344373 4.375390 15 6 0 -1.383085 7.125631 3.445781 16 6 0 -1.483270 7.888446 5.802673 17 6 0 -2.191122 7.252749 8.039165 18 6 0 -0.867856 7.025190 7.761878 19 6 0 2.994389 4.727695 11.261681 20 6 0 0.123993 6.440739 8.673934 21 6 0 -0.113952 6.367195 10.053952 22 6 0 0.821102 5.803679 10.905744 23 6 0 2.024597 5.306421 10.386487 24 6 0 2.277825 5.381272 9.010593 25 6 0 1.332999 5.944095 8.167570 26 6 0 0.065167 9.647018 2.735560 27 6 0 1.181830 9.290674 1.978982 28 6 0 1.298498 9.725986 0.668361 29 6 0 0.336763 10.515577 0.058685 30 6 0 -0.782027 10.877981 0.801215 31 6 0 -0.896874 10.442934 2.111160 32 1 0 4.004109 11.824412 6.106017 33 1 0 0.843702 12.583005 3.506983 34 1 0 0.886967 7.972568 5.328287 35 1 0 -2.218335 8.984263 4.144687 36 1 0 -2.741455 7.034298 8.943123 37 1 0 -1.030787 6.769199 10.472438 38 1 0 0.629748 5.753942 11.972154 39 1 0 3.209195 4.996212 8.609519 40 1 0 1.523734 5.995585 7.101465 41 1 0 1.953307 8.673654 2.422470 42 1 0 0.461869 10.836949 -0.969137 43 1 0 -1.567350 11.493529 0.376590 44 1 0 -0.937014 11.084088 4.843620 45 1 0 -0.255235 10.099692 6.150478 46 1 0 -0.504338 6.500843 3.621867 47 1 0 -2.279719 6.526649 3.624222 48 1 0 -1.384244 7.440055 2.399278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925191 0.000000 3 F 8.711793 5.418559 0.000000 4 O 4.634341 4.240845 4.793248 0.000000 5 N 5.455737 3.887531 5.592905 2.841396 0.000000 6 N 5.938233 5.187695 6.194211 3.084675 1.348590 7 N 7.642426 5.332736 5.623500 4.484073 2.190261 8 N 2.553721 5.254591 7.397497 2.747716 4.356989 9 N 9.342564 12.672248 13.127522 8.994311 10.120719 10 C 7.220874 5.848651 6.161482 4.056369 2.080600 11 C 6.609070 4.024686 5.227721 3.796363 1.344298 12 C 4.099324 3.012888 5.823328 2.419337 1.444929 13 C 4.036696 2.881229 4.878597 1.402903 2.494561 14 C 2.844859 2.998544 5.876459 2.437097 3.841852 15 C 3.701561 3.797152 5.597840 2.959144 5.049110 16 C 1.734623 4.223832 7.156780 2.926643 4.259796 17 C 1.713056 6.337357 9.517863 4.969011 5.922280 18 C 2.540920 6.344034 8.765910 4.060700 5.325303 19 C 8.183265 11.556365 12.226063 7.958419 9.123196 20 C 3.979854 7.623809 9.460489 4.734669 6.024998 21 C 4.695047 8.713645 10.816993 6.058807 7.021573 22 C 6.069177 9.936549 11.611005 6.944030 7.924077 23 C 6.759293 10.200730 11.189152 6.745617 7.960497 24 C 6.292892 9.293063 9.884084 5.587596 7.096745 25 C 4.978124 7.976056 8.948980 4.449939 6.079491 26 C 5.265783 2.372143 3.623948 2.357950 3.012087 27 C 6.421114 3.621469 2.346567 2.648764 3.653186 28 C 7.591096 4.075311 1.343249 4.033760 4.670134 29 C 7.840074 3.615054 2.350997 4.946440 5.145439 30 C 6.928949 2.342388 3.607836 4.796516 4.709763 31 C 5.609110 1.352458 4.066325 3.684989 3.680291 32 H 8.005197 6.923892 6.808246 4.781794 3.122719 33 H 6.794855 3.418207 5.025664 4.283965 2.134712 34 H 4.094078 4.773679 5.739460 0.977806 3.232164 35 H 2.845709 2.282371 6.229331 3.355323 4.110489 36 H 2.447762 7.250342 10.597827 6.033154 6.849515 37 H 4.418402 8.725989 11.349004 6.563613 7.280612 38 H 6.765709 10.798772 12.660046 7.966382 8.774911 39 H 7.118570 9.731783 9.720333 5.774515 7.418739 40 H 4.922621 7.356828 7.938455 3.599076 5.580072 41 H 6.556511 4.510620 2.588482 2.250297 3.767213 42 H 8.873635 4.502786 2.595828 5.990840 6.114417 43 H 7.371836 2.555166 4.507715 5.765952 5.441432 44 H 4.169119 2.315122 6.146403 3.359457 2.072700 45 H 3.509653 3.841311 6.764313 2.719377 2.042659 46 H 4.193017 4.640095 5.470951 2.624014 5.175634 47 H 3.445129 4.377627 6.573901 3.941061 5.953856 48 H 4.599263 3.455991 4.883313 3.361945 5.253621 6 7 8 9 10 6 N 0.000000 7 N 2.261144 0.000000 8 N 4.419852 6.407565 0.000000 9 N 9.123921 11.201938 7.628944 0.000000 10 C 1.320789 1.357206 5.711512 9.886455 0.000000 11 C 2.201543 1.321610 5.643312 11.286100 2.085310 12 C 2.431098 3.600016 3.357061 10.011702 3.469536 13 C 3.296734 4.404139 2.957825 9.992087 4.285758 14 C 4.605657 5.887463 2.476036 10.047088 5.721412 15 C 5.736647 6.919450 3.178294 10.377284 6.775552 16 C 4.704808 6.421884 1.304349 8.889377 5.975046 17 C 6.023681 8.037697 2.305107 7.754982 7.340360 18 C 5.222009 7.348635 1.377582 6.858453 6.526496 19 C 8.192451 10.330395 6.482966 1.162490 9.041433 20 C 5.597531 7.835072 2.461487 5.389782 6.817605 21 C 6.511420 8.765528 3.729562 4.828464 7.688393 22 C 7.227537 9.477629 4.874526 3.506269 8.294443 23 C 7.142906 9.348516 5.086403 2.591251 8.113332 24 C 6.317757 8.479193 4.250257 3.510902 7.288755 25 C 5.492213 7.683308 2.870052 4.832527 6.599570 26 C 4.025737 4.360357 4.415377 11.325597 4.651478 27 C 4.398289 4.461543 5.172127 11.491943 4.771378 28 C 5.483562 5.037327 6.521948 12.805147 5.619196 29 C 6.176364 5.499942 7.197305 13.895691 6.295951 30 C 5.917794 5.413957 6.678583 13.768174 6.205139 31 C 4.911263 4.864300 5.353071 12.549339 5.432754 32 H 2.100053 2.150093 6.330973 9.580015 1.081890 33 H 3.230293 2.148942 6.138818 12.234569 3.145420 34 H 3.248014 5.022513 1.894798 8.148020 4.383439 35 H 5.080890 6.123394 3.319210 10.939986 6.136725 36 H 6.896018 8.932243 3.349033 7.710352 8.197903 37 H 6.887970 9.098977 4.069432 5.631711 8.091394 38 H 8.060305 10.292053 5.832527 3.487217 9.096172 39 H 6.572488 8.616456 4.890829 3.495842 7.419700 40 H 5.081331 7.163433 2.524951 5.647565 6.164159 41 H 4.188192 4.526472 4.915068 10.684064 4.573011 42 H 7.124046 6.225731 8.270955 14.897272 7.121351 43 H 6.715074 6.088460 7.440553 14.681465 6.976191 44 H 3.257696 3.958965 4.071983 10.942819 4.116222 45 H 2.516143 4.186517 2.746131 9.185223 3.746599 46 H 5.638527 6.950003 2.997281 9.655041 6.660571 47 H 6.634853 7.909866 3.481006 10.567028 7.736561 48 H 6.082051 6.927370 4.183041 11.338262 6.978113 11 12 13 14 15 11 C 0.000000 12 C 2.521440 0.000000 13 C 3.373486 1.552239 0.000000 14 C 4.783936 2.540986 1.563409 0.000000 15 C 5.876611 3.913935 2.559786 1.532954 0.000000 16 C 5.442270 2.965600 2.517777 1.503231 2.479287 17 C 7.212326 4.788371 4.812323 3.911813 4.665647 18 C 6.657027 4.373532 4.259607 3.667801 4.347902 19 C 10.327187 8.935906 8.908055 8.915144 9.273655 20 C 7.361015 5.345978 5.268731 4.930475 5.483972 21 C 8.353435 6.389921 6.514372 6.141092 6.771547 22 C 9.224781 7.464872 7.578814 7.339397 7.890314 23 C 9.215012 7.649919 7.610084 7.538682 7.943251 24 C 8.325268 6.804791 6.578817 6.596488 6.885651 25 C 7.355364 5.609946 5.324910 5.234995 5.573906 26 C 3.293104 2.514391 1.523273 2.534330 2.993199 27 C 3.708432 3.581109 2.532465 3.620704 3.663017 28 C 4.371154 4.721167 3.806518 4.767531 4.654760 29 C 4.681006 5.081279 4.350491 5.121912 5.091369 30 C 4.353128 4.393312 3.847939 4.419311 4.629809 31 C 3.663232 3.109354 2.561562 3.122029 3.608616 32 H 3.130273 4.456227 5.211934 6.625801 7.627401 33 H 1.081157 2.856477 3.576169 4.856481 5.894511 34 H 4.382713 2.657640 1.921508 2.470681 3.068268 35 H 4.899487 2.733790 2.167326 1.093587 2.154211 36 H 8.135823 5.749042 5.872676 4.948059 5.663416 37 H 8.605470 6.548305 6.808484 6.305941 7.044506 38 H 10.064798 8.327367 8.541198 8.269725 8.867472 39 H 8.567300 7.259167 6.919181 7.073485 7.231021 40 H 6.802964 5.122203 4.607840 4.612587 4.805271 41 H 3.997935 3.822037 2.724777 3.861840 3.817728 42 H 5.513475 6.129174 5.434347 6.172805 6.055513 43 H 5.003638 5.074842 4.697351 5.094088 5.341574 44 H 2.723542 1.091173 2.188909 2.811747 4.221649 45 H 3.301173 1.091339 2.176196 2.730767 4.175222 46 H 6.058793 4.220441 2.782542 2.168419 1.092502 47 H 6.829596 4.706669 3.511051 2.170373 1.092966 48 H 5.856164 4.235897 2.827501 2.173316 1.092718 16 17 18 19 20 16 C 0.000000 17 C 2.430445 0.000000 18 C 2.227652 1.371022 0.000000 19 C 7.735667 6.606817 5.695967 0.000000 20 C 3.594898 2.534175 1.468739 4.227308 0.000000 21 C 4.718327 3.026252 2.500986 3.715959 1.402311 22 C 5.974757 4.403472 3.772077 2.451043 2.423383 23 C 6.323238 5.202922 4.267204 1.428770 2.798538 24 C 5.542789 4.941414 3.762587 2.451127 2.423799 25 C 4.159881 3.761448 2.485381 3.716634 1.401698 26 C 3.859717 6.241121 5.745293 10.270093 6.748924 27 C 4.867197 7.228814 6.540299 10.501173 7.352790 28 C 6.121760 8.521919 7.893376 11.835429 8.732784 29 C 6.573259 8.984671 8.542429 12.886802 9.532686 30 C 5.868871 8.216799 7.956268 12.708607 9.082384 31 C 4.527310 6.855188 6.603971 11.468998 7.754337 32 H 6.759820 7.938391 7.036366 8.829711 7.115718 33 H 5.720479 7.626432 7.205753 11.245741 8.058710 34 H 2.418707 4.164329 3.146315 7.083473 3.757924 35 H 2.118974 4.262140 4.329646 9.795022 5.698253 36 H 3.489273 1.080614 2.214903 6.602729 2.938633 37 H 4.823293 2.738798 2.727491 4.581778 2.162410 38 H 6.861738 5.066767 4.645999 2.673851 3.406719 39 H 6.185680 5.880535 4.632235 2.674360 3.407240 40 H 3.783102 4.032356 2.686250 4.591053 2.151766 41 H 4.883890 7.123379 6.259846 9.735815 6.885718 42 H 7.637711 10.051584 9.619163 13.904299 10.603284 43 H 6.515064 8.779998 8.660128 13.604086 9.860895 44 H 3.380874 5.144265 4.999567 9.851455 6.112097 45 H 2.553165 3.926816 3.524837 8.095851 4.460895 46 H 2.763994 4.787810 4.188888 8.587893 5.091345 47 H 2.689697 4.475130 4.400238 9.454270 5.593282 48 H 3.434233 5.700392 5.403356 10.250440 6.530293 21 22 23 24 25 21 C 0.000000 22 C 1.384712 0.000000 23 C 2.410231 1.401889 0.000000 24 C 2.789487 2.427358 1.401004 0.000000 25 C 2.414771 2.789150 2.410090 1.385696 0.000000 26 C 8.021732 9.060607 9.012039 7.903701 6.695205 27 C 8.685097 9.590429 9.341877 8.119617 7.037119 28 C 10.068059 10.973442 10.700550 9.456662 8.398930 29 C 10.831324 11.836185 11.689636 10.500737 9.361888 30 C 10.315360 11.420161 11.436646 10.342650 9.114809 31 C 8.961727 10.090532 10.168569 9.126955 7.867145 32 H 7.894671 8.331755 8.045191 7.275347 6.779598 33 H 9.078337 10.035011 10.083193 9.176677 8.126230 34 H 5.090282 5.984685 5.829918 4.712609 3.517837 35 H 6.796829 8.066361 8.395777 7.541488 6.167510 36 H 2.929631 4.249484 5.271063 5.284904 4.288496 37 H 1.085045 2.132950 3.388580 3.874305 3.403042 38 H 2.146781 1.084582 2.158753 3.409674 3.873704 39 H 3.874182 3.409933 2.158036 1.084704 2.148003 40 H 3.396659 3.873379 3.393697 2.142616 1.084256 41 H 8.236069 9.026882 8.646902 7.372141 6.390731 42 H 11.908767 12.902544 12.727099 11.517687 10.400879 43 H 11.047307 12.204187 12.303675 11.255712 9.995379 44 H 7.076303 8.229401 8.536742 7.760217 6.528486 45 H 5.402648 6.498214 6.790939 6.071255 4.884683 46 H 6.445307 7.436243 7.319990 6.167029 4.934490 47 H 6.786560 7.947222 8.108287 7.148153 5.833790 48 H 7.833180 8.938750 8.942489 7.833188 6.549389 26 27 28 29 30 26 C 0.000000 27 C 1.395108 0.000000 28 C 2.408455 1.385943 0.000000 29 C 2.827335 2.429418 1.385674 0.000000 30 C 2.444320 2.786291 2.381874 1.390819 0.000000 31 C 1.396023 2.380375 2.723112 2.395786 1.385068 32 H 5.622836 5.605131 6.425872 7.192544 7.207201 33 H 3.133884 3.645348 4.053045 4.052407 3.587657 34 H 3.193958 3.611396 4.995872 5.876931 5.632171 35 H 2.763922 4.042931 5.000311 5.056567 4.102190 36 H 7.296388 8.305579 9.593649 10.026364 9.214333 37 H 8.327198 9.131938 10.501813 11.151313 10.510781 38 H 10.039395 10.614930 12.000004 12.833150 12.370884 39 H 8.125165 8.155773 9.438407 10.575019 10.559105 40 H 5.875501 6.100355 7.439856 8.452218 8.297438 41 H 2.147215 1.082853 2.147807 3.404904 3.869053 42 H 3.911277 3.405982 2.148391 1.084135 2.164048 43 H 3.411664 3.870171 3.379708 2.164048 1.084407 44 H 2.741068 3.988983 4.926941 4.984107 4.050623 45 H 3.459658 4.485648 5.710285 6.134604 5.431194 46 H 3.317875 3.650395 4.730218 5.433397 5.214645 47 H 4.003113 4.725354 5.637066 5.955719 5.398754 48 H 2.661685 3.191579 3.926660 4.230731 3.838725 31 32 33 34 35 31 C 0.000000 32 H 6.472016 0.000000 33 H 3.091575 4.161563 0.000000 34 H 4.431106 5.015788 4.957333 0.000000 35 H 2.830055 7.115622 4.767986 3.473808 0.000000 36 H 7.854743 8.746256 8.555298 5.206999 5.205862 37 H 9.133741 8.364866 9.264535 5.620335 6.808612 38 H 11.025263 9.091121 10.878465 7.009239 8.933968 39 H 9.421001 7.315991 9.444092 5.001793 8.080679 40 H 7.109248 6.412363 7.535042 2.730952 5.628305 41 H 3.369094 5.263229 4.205998 3.173700 4.523838 42 H 3.389640 7.973728 4.819767 6.931300 6.063591 43 H 2.135889 7.998560 4.098718 6.552872 4.573702 44 H 2.806961 5.153291 2.684083 3.639143 2.557256 45 H 4.104340 4.595502 3.789799 2.550545 3.020123 46 H 4.239858 7.405233 6.230819 2.648316 3.062434 47 H 4.420283 8.585574 6.815347 3.875877 2.512870 48 H 3.055785 7.873808 5.713204 3.744471 2.475225 36 37 38 39 40 36 H 0.000000 37 H 2.309863 0.000000 38 H 4.709496 2.457086 0.000000 39 H 6.298835 4.958971 4.305231 0.000000 40 H 4.760512 4.299711 4.957944 2.472600 0.000000 41 H 8.200439 8.793961 10.073380 7.306191 5.408289 42 H 11.089379 12.234550 13.904752 11.550440 9.471060 43 H 9.728759 11.159450 13.123536 11.524393 9.219877 44 H 6.038438 7.093000 9.037765 8.272562 6.086544 45 H 4.834956 5.511170 7.318514 6.640382 4.573052 46 H 5.796985 6.876008 8.459983 6.397728 4.059060 47 H 5.362985 6.965394 8.874122 7.571236 5.180686 48 H 6.695414 8.108692 9.926686 8.101800 5.714315 41 42 43 44 45 41 H 0.000000 42 H 4.290364 0.000000 43 H 4.953013 2.521867 0.000000 44 H 4.475055 5.983819 4.529826 0.000000 45 H 4.561720 7.193518 6.082944 1.772494 0.000000 46 H 3.492804 6.388480 6.048861 4.762985 4.405411 47 H 4.896157 6.869785 5.976996 4.905104 4.821529 48 H 3.558307 5.127693 4.533811 4.410647 4.734959 46 47 48 46 H 0.000000 47 H 1.775570 0.000000 48 H 1.775127 1.771066 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301967 0.0727349 0.0656985 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1162053985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.003111 0.004537 -0.006577 Rot= 1.000000 -0.000198 0.000068 0.000135 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2789 368. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75156851 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000105071 -0.000009383 0.000044684 2 9 -0.000048387 0.000141162 0.000037441 3 9 -0.000088681 0.000032077 0.000045980 4 8 -0.000062267 0.000165052 -0.000161743 5 7 -0.000176165 -0.000272682 -0.000002048 6 7 0.000000276 0.000210228 -0.000147170 7 7 -0.000134528 -0.000049116 0.000201250 8 7 -0.000081835 -0.000209054 0.000151978 9 7 0.000086940 -0.000075192 -0.000184173 10 6 0.000368382 -0.000031666 0.000025173 11 6 -0.000031422 0.000131817 -0.000098704 12 6 0.000029099 0.000204058 0.000033237 13 6 0.000215206 -0.000195110 0.000135384 14 6 0.000022119 -0.000047920 0.000097366 15 6 -0.000069288 -0.000003603 -0.000007039 16 6 -0.000191359 -0.000007432 -0.000029739 17 6 -0.000030506 -0.000047071 0.000116468 18 6 -0.000079088 0.000084848 -0.000036946 19 6 -0.000231303 0.000158508 0.000353395 20 6 -0.000030770 0.000019569 -0.000007916 21 6 0.000025677 -0.000029752 0.000112196 22 6 -0.000132798 0.000051160 0.000033643 23 6 0.000213693 -0.000111466 -0.000219438 24 6 -0.000087045 0.000045959 -0.000073845 25 6 0.000117419 -0.000046413 -0.000047818 26 6 0.000072731 0.000055112 -0.000049681 27 6 -0.000013558 0.000009717 0.000050055 28 6 0.000135743 -0.000047870 -0.000150743 29 6 -0.000033262 0.000037056 0.000041400 30 6 -0.000011888 0.000004195 0.000035745 31 6 0.000078573 -0.000104235 -0.000125232 32 1 0.000019399 0.000002804 0.000020333 33 1 0.000002339 -0.000035069 -0.000016931 34 1 0.000064266 0.000060997 -0.000156563 35 1 0.000031426 -0.000092268 0.000001703 36 1 -0.000018910 -0.000007204 0.000014326 37 1 0.000005903 -0.000009395 0.000020841 38 1 -0.000017845 -0.000001143 0.000021393 39 1 0.000024586 -0.000011585 -0.000027924 40 1 0.000011300 -0.000009199 0.000003613 41 1 -0.000016430 0.000002940 0.000026688 42 1 0.000014563 -0.000005498 -0.000005250 43 1 -0.000009169 0.000000514 0.000007699 44 1 -0.000037258 0.000000544 -0.000042860 45 1 -0.000057561 0.000033652 -0.000023154 46 1 0.000014437 0.000007199 0.000005471 47 1 0.000028119 0.000020011 0.000006150 48 1 0.000004055 -0.000019855 -0.000028696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368382 RMS 0.000098305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000531408 RMS 0.000093140 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= -2.76D-05 DEPred=-3.10D-05 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-02 DXNew= 3.5676D-01 1.3776D-01 Trust test= 8.88D-01 RLast= 4.59D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00331 0.00598 0.00717 0.00778 Eigenvalues --- 0.01094 0.01177 0.01307 0.01491 0.01644 Eigenvalues --- 0.01712 0.01751 0.01801 0.01958 0.02007 Eigenvalues --- 0.02080 0.02082 0.02141 0.02148 0.02172 Eigenvalues --- 0.02179 0.02183 0.02186 0.02211 0.02213 Eigenvalues --- 0.02219 0.02234 0.02239 0.02252 0.02254 Eigenvalues --- 0.02268 0.02270 0.02283 0.02383 0.02462 Eigenvalues --- 0.02503 0.02530 0.03222 0.04217 0.04511 Eigenvalues --- 0.05043 0.05397 0.05550 0.05627 0.05638 Eigenvalues --- 0.05908 0.06834 0.07317 0.09581 0.12713 Eigenvalues --- 0.15628 0.15868 0.15993 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16046 0.16166 0.16739 Eigenvalues --- 0.17985 0.18762 0.20701 0.21880 0.21976 Eigenvalues --- 0.22360 0.22833 0.23243 0.23532 0.23615 Eigenvalues --- 0.23821 0.24093 0.24542 0.24909 0.24976 Eigenvalues --- 0.24990 0.24999 0.24999 0.25156 0.25399 Eigenvalues --- 0.26191 0.27401 0.28882 0.29189 0.29570 Eigenvalues --- 0.30581 0.31602 0.33486 0.34386 0.34453 Eigenvalues --- 0.34512 0.34576 0.34606 0.34733 0.35328 Eigenvalues --- 0.35419 0.35424 0.35452 0.35481 0.35500 Eigenvalues --- 0.35641 0.35788 0.35856 0.35879 0.35971 Eigenvalues --- 0.37604 0.38759 0.41008 0.41715 0.42452 Eigenvalues --- 0.42986 0.43132 0.44617 0.45503 0.46224 Eigenvalues --- 0.46731 0.46763 0.46999 0.47086 0.47604 Eigenvalues --- 0.47749 0.48115 0.48333 0.49514 0.52239 Eigenvalues --- 0.52438 0.53828 0.54419 0.56713 0.59589 Eigenvalues --- 0.63394 0.64443 1.26405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.65911925D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70937 0.12593 2.89409 -0.86978 -0.60635 RFO-DIIS coefs: -0.45573 -0.79754 Iteration 1 RMS(Cart)= 0.00612369 RMS(Int)= 0.00001673 Iteration 2 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000894 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00004 0.00038 -0.00070 -0.00031 3.27765 R2 3.23721 -0.00002 -0.00014 0.00034 0.00020 3.23740 R3 2.55578 0.00010 -0.00012 0.00036 0.00025 2.55602 R4 2.53837 -0.00010 0.00011 -0.00058 -0.00047 2.53790 R5 2.65110 -0.00019 0.00007 -0.00100 -0.00093 2.65018 R6 1.84779 -0.00018 -0.00021 0.00032 0.00012 1.84790 R7 2.54847 0.00009 0.00016 -0.00013 0.00004 2.54850 R8 2.54035 0.00008 -0.00010 0.00020 0.00010 2.54046 R9 2.73052 0.00002 0.00031 -0.00093 -0.00062 2.72990 R10 2.49593 0.00005 -0.00003 0.00010 0.00007 2.49600 R11 2.56475 -0.00004 0.00012 -0.00025 -0.00013 2.56462 R12 2.49748 0.00009 0.00024 -0.00043 -0.00018 2.49730 R13 2.46486 0.00009 -0.00002 0.00012 0.00011 2.46497 R14 2.60325 0.00005 0.00015 -0.00019 -0.00004 2.60321 R15 2.19679 -0.00002 0.00010 -0.00023 -0.00013 2.19666 R16 2.04448 0.00003 0.00005 -0.00000 0.00004 2.04452 R17 2.04309 -0.00000 -0.00006 0.00012 0.00007 2.04316 R18 2.93331 0.00012 0.00028 -0.00055 -0.00027 2.93303 R19 2.06202 0.00004 -0.00015 0.00024 0.00010 2.06211 R20 2.06233 -0.00002 -0.00016 0.00032 0.00016 2.06249 R21 2.95442 0.00045 0.00035 -0.00101 -0.00066 2.95376 R22 2.87857 0.00013 0.00009 -0.00010 -0.00000 2.87857 R23 2.89686 0.00001 -0.00006 -0.00004 -0.00010 2.89676 R24 2.84070 0.00033 0.00026 -0.00015 0.00011 2.84080 R25 2.06658 -0.00008 -0.00016 0.00029 0.00013 2.06671 R26 2.06453 0.00001 0.00002 -0.00001 0.00001 2.06454 R27 2.06541 -0.00003 -0.00011 0.00012 0.00001 2.06541 R28 2.06494 0.00002 0.00005 0.00001 0.00007 2.06500 R29 2.59086 -0.00005 -0.00002 -0.00003 -0.00006 2.59079 R30 2.04207 0.00002 0.00006 -0.00005 0.00000 2.04207 R31 2.77551 -0.00001 0.00002 -0.00011 -0.00009 2.77542 R32 2.69998 -0.00003 -0.00024 0.00038 0.00014 2.70012 R33 2.64998 0.00009 0.00023 -0.00033 -0.00010 2.64989 R34 2.64883 0.00009 0.00033 -0.00045 -0.00012 2.64870 R35 2.61673 -0.00010 -0.00008 -0.00006 -0.00014 2.61659 R36 2.05044 -0.00000 -0.00005 0.00011 0.00006 2.05050 R37 2.64919 0.00011 0.00027 -0.00032 -0.00005 2.64914 R38 2.04956 0.00002 0.00001 0.00004 0.00005 2.04961 R39 2.64751 0.00006 0.00019 -0.00025 -0.00007 2.64745 R40 2.61859 -0.00008 -0.00011 0.00005 -0.00006 2.61853 R41 2.04979 0.00004 0.00004 0.00001 0.00005 2.04984 R42 2.04895 -0.00000 -0.00001 0.00005 0.00004 2.04898 R43 2.63637 -0.00000 0.00012 -0.00025 -0.00012 2.63625 R44 2.63810 0.00004 -0.00006 0.00012 0.00006 2.63816 R45 2.61905 0.00008 0.00003 0.00010 0.00012 2.61918 R46 2.04630 -0.00000 0.00002 -0.00002 0.00000 2.04630 R47 2.61854 0.00001 0.00011 -0.00011 -0.00001 2.61854 R48 2.62827 -0.00001 -0.00009 0.00016 0.00007 2.62833 R49 2.04872 0.00001 0.00004 -0.00006 -0.00002 2.04870 R50 2.61740 -0.00004 0.00006 -0.00017 -0.00012 2.61728 R51 2.04923 0.00000 -0.00002 0.00005 0.00003 2.04926 A1 1.56467 0.00017 0.00013 0.00011 0.00024 1.56491 A2 1.85450 0.00007 -0.00062 -0.00120 -0.00182 1.85268 A3 1.91425 -0.00015 -0.00015 -0.00023 -0.00039 1.91386 A4 2.11080 0.00016 -0.00029 0.00099 0.00069 2.11150 A5 2.25742 -0.00000 0.00042 -0.00067 -0.00026 2.25716 A6 1.78743 0.00023 0.00038 0.00029 0.00067 1.78810 A7 1.78423 0.00018 0.00024 0.00040 0.00065 1.78488 A8 1.95992 0.00007 -0.00012 0.00032 0.00020 1.96012 A9 2.01055 -0.00022 -0.00041 -0.00041 -0.00082 2.00974 A10 2.12140 0.00011 0.00020 0.00020 0.00040 2.12180 A11 2.15121 0.00011 0.00021 0.00020 0.00040 2.15161 A12 1.92831 -0.00003 -0.00005 -0.00006 -0.00012 1.92819 A13 2.14586 -0.00000 -0.00018 0.00013 -0.00007 2.14579 A14 2.20895 0.00003 0.00027 -0.00005 0.00020 2.20916 A15 1.96565 0.00003 -0.00034 0.00008 -0.00025 1.96540 A16 1.89939 -0.00001 0.00042 -0.00029 0.00014 1.89952 A17 1.85808 0.00002 0.00002 0.00040 0.00042 1.85849 A18 1.93013 -0.00003 0.00023 -0.00078 -0.00056 1.92957 A19 1.91252 -0.00001 -0.00001 0.00021 0.00020 1.91271 A20 1.89560 -0.00001 -0.00034 0.00044 0.00010 1.89571 A21 1.91645 0.00008 0.00019 0.00028 0.00046 1.91691 A22 1.92636 0.00013 -0.00026 -0.00059 -0.00086 1.92549 A23 1.87285 -0.00016 -0.00021 0.00027 0.00007 1.87291 A24 1.90737 -0.00003 0.00011 -0.00014 -0.00004 1.90733 A25 1.91423 -0.00005 -0.00010 0.00020 0.00010 1.91434 A26 1.92639 0.00004 0.00029 -0.00001 0.00028 1.92667 A27 1.94639 -0.00015 -0.00025 -0.00033 -0.00061 1.94579 A28 1.92613 0.00053 0.00012 -0.00104 -0.00093 1.92520 A29 1.88509 -0.00014 0.00032 -0.00006 0.00026 1.88536 A30 1.91085 -0.00021 0.00055 -0.00045 0.00005 1.91090 A31 1.90341 0.00011 -0.00027 0.00079 0.00052 1.90392 A32 1.89085 -0.00014 -0.00041 0.00117 0.00076 1.89162 A33 1.92397 -0.00003 0.00015 -0.00085 -0.00070 1.92327 A34 1.92619 -0.00002 -0.00023 0.00062 0.00039 1.92658 A35 1.93052 0.00005 0.00001 0.00010 0.00010 1.93063 A36 1.89666 0.00001 0.00004 0.00010 0.00015 1.89681 A37 1.89628 -0.00001 0.00017 -0.00031 -0.00016 1.89612 A38 1.88934 -0.00001 -0.00010 0.00034 0.00023 1.88957 A39 1.98260 -0.00020 -0.00008 -0.00012 -0.00024 1.98236 A40 2.14316 -0.00015 -0.00052 0.00156 0.00099 2.14415 A41 2.15711 0.00035 0.00075 -0.00141 -0.00071 2.15640 A42 1.92791 -0.00013 -0.00015 -0.00005 -0.00021 1.92769 A43 2.10632 0.00006 0.00012 0.00003 0.00015 2.10647 A44 2.24871 0.00007 0.00004 0.00002 0.00006 2.24877 A45 1.98958 0.00008 0.00027 -0.00025 0.00001 1.98960 A46 2.08889 -0.00006 -0.00010 0.00011 0.00001 2.08890 A47 2.20463 -0.00003 -0.00017 0.00015 -0.00001 2.20462 A48 2.11459 0.00001 -0.00005 -0.00008 -0.00013 2.11446 A49 2.09340 -0.00005 -0.00013 0.00024 0.00012 2.09352 A50 2.07519 0.00004 0.00018 -0.00017 0.00001 2.07521 A51 2.10845 -0.00001 -0.00011 0.00016 0.00004 2.10850 A52 2.09844 0.00003 0.00020 -0.00031 -0.00011 2.09833 A53 2.07614 -0.00002 -0.00008 0.00014 0.00006 2.07620 A54 2.09002 -0.00003 -0.00018 0.00026 0.00008 2.09010 A55 2.09943 -0.00000 -0.00018 0.00035 0.00017 2.09961 A56 2.09369 0.00003 0.00035 -0.00061 -0.00025 2.09343 A57 2.09381 -0.00011 -0.00019 0.00003 -0.00015 2.09365 A58 2.09500 0.00007 -0.00020 0.00060 0.00039 2.09540 A59 2.09437 0.00003 0.00039 -0.00063 -0.00024 2.09413 A60 2.08970 -0.00000 -0.00029 0.00054 0.00025 2.08996 A61 2.09365 0.00002 0.00035 -0.00062 -0.00027 2.09338 A62 2.09982 -0.00001 -0.00006 0.00008 0.00002 2.09984 A63 2.10859 -0.00003 0.00001 -0.00016 -0.00015 2.10844 A64 2.08301 0.00003 0.00012 -0.00007 0.00005 2.08306 A65 2.09155 -0.00000 -0.00013 0.00023 0.00010 2.09165 A66 2.10026 -0.00008 0.00018 -0.00025 -0.00010 2.10016 A67 2.14004 0.00011 0.00001 -0.00004 -0.00005 2.13998 A68 2.04278 -0.00003 -0.00013 0.00028 0.00015 2.04293 A69 2.09438 0.00003 0.00008 -0.00010 -0.00003 2.09435 A70 2.08713 -0.00004 0.00007 -0.00040 -0.00034 2.08679 A71 2.10168 0.00002 -0.00012 0.00050 0.00037 2.10205 A72 2.06962 0.00003 -0.00002 0.00023 0.00020 2.06983 A73 2.07633 0.00001 0.00009 -0.00016 -0.00007 2.07626 A74 2.13723 -0.00004 -0.00007 -0.00007 -0.00013 2.13710 A75 2.06222 0.00002 0.00004 0.00010 0.00013 2.06236 A76 2.10128 -0.00002 0.00001 -0.00024 -0.00023 2.10106 A77 2.11968 0.00001 -0.00004 0.00014 0.00010 2.11977 A78 2.08263 0.00001 -0.00004 0.00001 -0.00003 2.08260 A79 2.11930 0.00001 -0.00004 0.00016 0.00012 2.11942 A80 2.08126 -0.00002 0.00008 -0.00017 -0.00009 2.08117 A81 2.08250 0.00006 -0.00007 0.00005 -0.00003 2.08248 A82 2.05356 -0.00008 -0.00006 0.00017 0.00011 2.05367 A83 2.14712 0.00002 0.00013 -0.00022 -0.00008 2.14704 A84 3.13632 0.00046 0.00154 0.01321 0.01475 3.15107 A85 3.14056 0.00009 0.00053 0.00416 0.00469 3.14525 D1 0.00118 0.00001 0.00006 0.00111 0.00117 0.00236 D2 3.11688 -0.00003 0.00035 0.00213 0.00245 3.11933 D3 0.00656 -0.00000 0.00011 -0.00091 -0.00081 0.00575 D4 -3.11308 0.00001 -0.00007 -0.00035 -0.00042 -3.11350 D5 1.27392 0.00007 -0.00061 0.00044 -0.00016 1.27376 D6 -0.82992 -0.00002 -0.00068 0.00081 0.00014 -0.82978 D7 -2.92974 -0.00004 -0.00074 0.00100 0.00026 -2.92948 D8 0.00328 -0.00002 0.00004 -0.00055 -0.00052 0.00276 D9 3.10784 0.00000 -0.00093 0.00173 0.00084 3.10868 D10 -0.00367 -0.00002 -0.00028 -0.00015 -0.00044 -0.00411 D11 -3.13367 -0.00000 0.00061 -0.00172 -0.00113 -3.13479 D12 -3.10419 -0.00005 0.00074 -0.00273 -0.00197 -3.10616 D13 0.04900 -0.00003 0.00163 -0.00430 -0.00266 0.04634 D14 -1.56934 0.00000 -0.00081 0.00079 -0.00002 -1.56936 D15 2.56715 0.00002 -0.00117 0.00194 0.00076 2.56791 D16 0.52700 0.00002 -0.00102 0.00136 0.00035 0.52735 D17 1.52716 0.00003 -0.00195 0.00359 0.00164 1.52880 D18 -0.61953 0.00005 -0.00232 0.00474 0.00242 -0.61711 D19 -2.65968 0.00005 -0.00216 0.00416 0.00201 -2.65767 D20 -0.00196 0.00006 0.00023 0.00110 0.00133 -0.00063 D21 3.13305 -0.00001 -0.00018 -0.00018 -0.00036 3.13269 D22 -0.00013 -0.00007 -0.00039 -0.00119 -0.00159 -0.00172 D23 -3.13501 0.00000 0.00002 0.00011 0.00013 -3.13488 D24 0.00226 0.00006 0.00039 0.00076 0.00116 0.00342 D25 3.13174 0.00003 -0.00053 0.00240 0.00188 3.13362 D26 -0.00864 -0.00001 -0.00021 -0.00099 -0.00120 -0.00983 D27 -3.12410 0.00004 -0.00042 -0.00207 -0.00252 -3.12661 D28 0.01400 0.00001 0.00030 0.00027 0.00056 0.01457 D29 -3.14022 -0.00002 0.00007 0.00117 0.00124 -3.13898 D30 0.92413 -0.00010 0.00040 0.00117 0.00156 0.92570 D31 3.03943 0.00009 0.00023 0.00053 0.00076 3.04019 D32 -1.12981 0.00008 0.00060 0.00055 0.00115 -1.12866 D33 3.05354 -0.00011 0.00088 0.00028 0.00116 3.05470 D34 -1.11435 0.00008 0.00071 -0.00036 0.00036 -1.11399 D35 0.99960 0.00007 0.00109 -0.00034 0.00074 1.00034 D36 -1.14052 -0.00014 0.00060 0.00047 0.00107 -1.13946 D37 0.97477 0.00005 0.00043 -0.00017 0.00027 0.97504 D38 3.08872 0.00004 0.00080 -0.00015 0.00065 3.08937 D39 -1.05797 0.00010 0.00210 0.00122 0.00332 -1.05465 D40 1.06995 0.00009 0.00261 -0.00030 0.00233 1.07228 D41 3.13400 0.00014 0.00239 0.00049 0.00288 3.13688 D42 3.11594 -0.00006 0.00200 0.00133 0.00332 3.11926 D43 -1.03932 -0.00007 0.00251 -0.00019 0.00233 -1.03700 D44 1.02473 -0.00002 0.00229 0.00060 0.00288 1.02761 D45 1.00940 0.00000 0.00187 0.00118 0.00304 1.01244 D46 3.13732 -0.00000 0.00238 -0.00034 0.00205 3.13936 D47 -1.08182 0.00005 0.00216 0.00045 0.00260 -1.07922 D48 -0.01496 0.00008 0.00038 -0.00155 -0.00116 -0.01612 D49 -3.14046 0.00009 -0.00020 -0.00071 -0.00092 -3.14137 D50 2.06598 0.00005 0.00042 -0.00093 -0.00051 2.06547 D51 -1.05951 0.00006 -0.00016 -0.00010 -0.00027 -1.05978 D52 -2.11476 -0.00000 0.00068 -0.00099 -0.00032 -2.11508 D53 1.04293 0.00001 0.00009 -0.00016 -0.00007 1.04286 D54 1.00620 0.00021 0.00077 -0.00246 -0.00168 1.00451 D55 3.10146 0.00019 0.00079 -0.00248 -0.00170 3.09976 D56 -1.09138 0.00021 0.00050 -0.00158 -0.00109 -1.09247 D57 -1.13053 -0.00022 0.00046 -0.00061 -0.00013 -1.13066 D58 0.96474 -0.00023 0.00048 -0.00063 -0.00015 0.96459 D59 3.05509 -0.00022 0.00019 0.00027 0.00046 3.05555 D60 3.08656 0.00002 0.00083 -0.00223 -0.00139 3.08516 D61 -1.10136 0.00000 0.00085 -0.00225 -0.00141 -1.10277 D62 0.98898 0.00002 0.00056 -0.00136 -0.00080 0.98818 D63 2.38220 -0.00003 0.00126 -0.00047 0.00078 2.38299 D64 -0.78788 -0.00008 0.00154 0.00067 0.00220 -0.78568 D65 -1.75222 -0.00001 0.00132 -0.00188 -0.00056 -1.75278 D66 1.36089 -0.00006 0.00160 -0.00074 0.00086 1.36175 D67 0.32168 -0.00008 0.00104 -0.00050 0.00054 0.32222 D68 -2.84840 -0.00014 0.00132 0.00064 0.00196 -2.84644 D69 -0.01284 -0.00000 -0.00024 0.00057 0.00033 -0.01251 D70 -3.14082 0.00003 -0.00000 -0.00040 -0.00040 -3.14122 D71 3.10451 -0.00002 -0.00005 -0.00005 -0.00010 3.10441 D72 -0.02347 0.00001 0.00019 -0.00102 -0.00083 -0.02430 D73 2.86478 0.00003 -0.00006 -0.00048 -0.00054 2.86424 D74 -0.27723 0.00001 -0.00006 -0.00020 -0.00027 -0.27749 D75 -0.29113 -0.00000 -0.00031 0.00054 0.00023 -0.29090 D76 2.85005 -0.00001 -0.00031 0.00081 0.00050 2.85055 D77 3.13130 -0.00001 -0.00006 0.00030 0.00023 3.13153 D78 -0.02920 -0.00001 0.00016 -0.00026 -0.00009 -0.02929 D79 -0.00988 -0.00000 -0.00005 0.00002 -0.00004 -0.00992 D80 3.11281 0.00000 0.00017 -0.00053 -0.00036 3.11245 D81 -3.13440 0.00001 0.00003 -0.00029 -0.00026 -3.13466 D82 -0.00159 0.00001 -0.00007 -0.00009 -0.00016 -0.00175 D83 0.00679 -0.00000 0.00002 -0.00002 0.00000 0.00679 D84 3.13960 -0.00000 -0.00008 0.00018 0.00010 3.13970 D85 0.00628 0.00000 0.00008 0.00000 0.00007 0.00635 D86 3.13824 0.00001 0.00014 -0.00023 -0.00010 3.13814 D87 -3.11665 -0.00000 -0.00016 0.00055 0.00039 -3.11625 D88 0.01531 -0.00000 -0.00010 0.00032 0.00022 0.01553 D89 3.13829 0.00000 0.00001 -0.00017 -0.00016 3.13813 D90 0.00051 -0.00000 -0.00006 -0.00002 -0.00008 0.00044 D91 0.00630 0.00000 -0.00004 0.00005 0.00001 0.00631 D92 -3.13147 -0.00000 -0.00011 0.00021 0.00010 -3.13138 D93 -3.14133 -0.00000 -0.00004 0.00017 0.00013 -3.14120 D94 0.00394 -0.00000 0.00008 -0.00011 -0.00003 0.00391 D95 -0.00356 0.00000 0.00002 0.00002 0.00004 -0.00352 D96 -3.14147 0.00000 0.00014 -0.00026 -0.00012 -3.14159 D97 -0.00016 0.00000 -0.00001 0.00000 -0.00000 -0.00016 D98 -3.13292 0.00000 0.00011 -0.00020 -0.00010 -3.13303 D99 3.13774 -0.00000 -0.00014 0.00028 0.00016 3.13790 D100 0.00498 0.00000 -0.00002 0.00008 0.00006 0.00503 D101 -3.12587 -0.00000 -0.00018 0.00027 0.00008 -3.12579 D102 0.01583 0.00000 0.00009 -0.00046 -0.00036 0.01546 D103 0.00050 -0.00002 0.00038 -0.00053 -0.00016 0.00034 D104 -3.14099 -0.00001 0.00064 -0.00125 -0.00060 -3.14159 D105 -0.01380 0.00006 0.00048 -0.00092 -0.00046 -0.01425 D106 3.12622 -0.00001 0.00004 -0.00011 -0.00008 3.12614 D107 -3.13979 0.00007 -0.00012 -0.00011 -0.00022 -3.14001 D108 0.00023 0.00000 -0.00055 0.00070 0.00016 0.00039 D109 3.14061 0.00001 -0.00012 0.00011 -0.00000 3.14061 D110 -0.00088 0.00002 -0.00000 0.00019 0.00019 -0.00070 D111 -0.00108 -0.00000 -0.00041 0.00084 0.00044 -0.00064 D112 3.14061 0.00001 -0.00030 0.00092 0.00063 3.14124 D113 -3.14100 0.00000 -0.00010 0.00009 -0.00001 -3.14101 D114 0.00062 -0.00000 0.00004 0.00007 0.00012 0.00074 D115 0.00049 -0.00000 -0.00022 0.00001 -0.00020 0.00029 D116 -3.14108 -0.00001 -0.00007 -0.00000 -0.00006 -3.14114 D117 0.00024 -0.00001 0.00005 0.00014 0.00019 0.00043 D118 -3.14056 -0.00002 0.00007 0.00019 0.00025 -3.14031 D119 -3.14137 -0.00000 -0.00011 0.00016 0.00006 -3.14132 D120 0.00101 -0.00001 -0.00009 0.00020 0.00011 0.00112 D121 3.13943 -0.00006 -0.00009 0.00028 0.00019 3.13962 D122 -0.00061 0.00001 0.00034 -0.00052 -0.00018 -0.00079 D123 -0.00293 -0.00005 -0.00011 0.00024 0.00013 -0.00280 D124 3.14021 0.00002 0.00032 -0.00056 -0.00024 3.13997 Item Value Threshold Converged? Maximum Force 0.000531 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.023996 0.000006 NO RMS Displacement 0.006130 0.000004 NO Predicted change in Energy=-2.270262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978950 7.944437 6.681538 2 9 0 -1.996323 10.818937 2.805606 3 9 0 2.386017 9.370756 -0.033188 4 8 0 1.068105 8.409124 4.473853 5 7 0 1.118124 11.179999 5.103103 6 7 0 2.120747 10.899804 5.960416 7 7 0 2.715007 12.581474 4.571590 8 7 0 -0.496024 7.382672 6.482901 9 7 0 3.791552 4.267293 11.967130 10 6 0 3.052092 11.765076 5.601975 11 6 0 1.489596 12.179037 4.283828 12 6 0 -0.110340 10.420127 5.121725 13 6 0 -0.062674 9.185659 4.182144 14 6 0 -1.364526 8.341741 4.372259 15 6 0 -1.384533 7.123246 3.442392 16 6 0 -1.486721 7.885516 5.799424 17 6 0 -2.193000 7.252608 8.037477 18 6 0 -0.869816 7.025349 7.759723 19 6 0 2.996664 4.740393 11.263172 20 6 0 0.123123 6.443863 8.672410 21 6 0 -0.113983 6.373347 10.052677 22 6 0 0.822057 5.812910 10.905301 23 6 0 2.025874 5.315763 10.386753 24 6 0 2.278124 5.387683 9.010558 25 6 0 1.332350 5.947394 8.166579 26 6 0 0.064689 9.646338 2.735801 27 6 0 1.181179 9.290526 1.978836 28 6 0 1.298968 9.729123 0.669341 29 6 0 0.338514 10.521709 0.061545 30 6 0 -0.780164 10.883605 0.804558 31 6 0 -0.896082 10.445290 2.113254 32 1 0 4.006744 11.812162 6.108886 33 1 0 0.843969 12.579439 3.514530 34 1 0 0.880405 7.963924 5.324024 35 1 0 -2.219999 8.982499 4.140570 36 1 0 -2.742685 7.035352 8.942118 37 1 0 -1.030956 6.775666 10.470647 38 1 0 0.631494 5.765524 11.971986 39 1 0 3.209841 5.002786 8.610061 40 1 0 1.522533 5.996621 7.100248 41 1 0 1.951666 8.671689 2.421512 42 1 0 0.464582 10.845588 -0.965360 43 1 0 -1.564629 11.501212 0.381296 44 1 0 -0.936115 11.078676 4.847541 45 1 0 -0.254964 10.090437 6.152061 46 1 0 -0.505438 6.499218 3.619455 47 1 0 -2.280942 6.523618 3.619821 48 1 0 -1.384514 7.437801 2.395891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924546 0.000000 3 F 8.712336 5.418569 0.000000 4 O 4.633407 4.240397 4.793229 0.000000 5 N 5.454020 3.886983 5.591279 2.841867 0.000000 6 N 5.938108 5.187450 6.191255 3.085679 1.348610 7 N 7.640363 5.331217 5.623249 4.486686 2.190131 8 N 2.553421 5.251791 7.397165 2.745246 4.350748 9 N 9.343370 12.663216 13.115963 8.984494 10.101860 10 C 7.220540 5.848192 6.158854 4.058482 2.081206 11 C 6.606720 4.023263 5.227489 3.798159 1.344351 12 C 4.097680 3.013368 5.822895 2.419216 1.444603 13 C 4.036368 2.881224 4.878460 1.402413 2.493961 14 C 2.845521 2.998344 5.876513 2.435683 3.841014 15 C 3.702511 3.799726 5.598930 2.955136 5.047623 16 C 1.734458 4.222274 7.157053 2.925481 4.257194 17 C 1.713160 6.334813 9.517856 4.967067 5.915952 18 C 2.540798 6.340631 8.765320 4.057993 5.317015 19 C 8.183229 11.550283 12.223784 7.954482 9.107353 20 C 3.979717 7.619233 9.459113 4.731080 6.013398 21 C 4.694778 8.707842 10.814765 6.055164 7.008586 22 C 6.068874 9.930187 11.608392 6.940057 7.909412 23 C 6.759202 10.194939 11.186950 6.741557 7.945453 24 C 6.292706 9.288210 9.882604 5.583453 7.082707 25 C 4.978035 7.971952 8.947950 4.445916 6.067201 26 C 5.265838 2.372263 3.623784 2.357619 3.010974 27 C 6.421373 3.621616 2.346554 2.648540 3.651730 28 C 7.591588 4.075570 1.343000 4.033610 4.668619 29 C 7.840421 3.615201 2.350731 4.946087 5.143778 30 C 6.929088 2.342524 3.607663 4.796132 4.708380 31 C 5.609084 1.352588 4.066203 3.684620 3.679133 32 H 8.005445 6.923509 6.805314 4.784309 3.123357 33 H 6.791752 3.416022 5.025919 4.285098 2.134750 34 H 4.091191 4.771696 5.739840 0.977867 3.232407 35 H 2.847823 2.281373 6.227872 3.354320 4.110783 36 H 2.447954 7.247714 10.597822 6.031150 6.842659 37 H 4.417923 8.719680 11.346398 6.560166 7.268233 38 H 6.765486 10.791891 12.657024 7.962490 8.759845 39 H 7.118542 9.727459 9.719239 5.770476 7.404863 40 H 4.922667 7.353980 7.938281 3.595084 5.569519 41 H 6.556500 4.510523 2.588997 2.249827 3.765281 42 H 8.874100 4.502994 2.595378 5.990462 6.112708 43 H 7.371839 2.555218 4.507576 5.765528 5.440203 44 H 4.166554 2.315384 6.146142 3.359025 2.072553 45 H 3.507957 3.842109 6.763877 2.719138 2.042750 46 H 4.193242 4.641665 5.472480 2.617971 5.171738 47 H 3.446746 4.381064 6.575042 3.937082 5.952786 48 H 4.600617 3.460383 4.884019 3.358084 5.253212 6 7 8 9 10 6 N 0.000000 7 N 2.260530 0.000000 8 N 4.414827 6.402450 0.000000 9 N 9.102879 11.179381 7.626642 0.000000 10 C 1.320824 1.357138 5.707067 9.862998 0.000000 11 C 2.201303 1.321513 5.637705 11.266224 2.085729 12 C 2.431305 3.599536 3.350773 9.997084 3.469943 13 C 3.296646 4.404401 2.955002 9.982554 4.286150 14 C 4.605763 5.887075 2.475665 10.043322 5.721707 15 C 5.734965 6.919074 3.178277 10.373981 6.774513 16 C 4.703795 6.419823 1.304405 8.887761 5.974177 17 C 6.018691 8.031047 2.305071 7.756876 7.335191 18 C 5.214631 7.340686 1.377561 6.858388 6.519375 19 C 8.174644 10.312088 6.483171 1.162423 9.022106 20 C 5.585770 7.823353 2.461434 5.389806 6.806007 21 C 6.498419 8.751363 3.729343 4.832576 7.674863 22 C 7.212141 9.461111 4.874332 3.512024 8.278080 23 C 7.126217 9.331751 5.086467 2.591235 8.095731 24 C 6.301716 8.464392 4.250286 3.505289 7.272456 25 C 5.478603 7.671161 2.870148 4.828519 6.586359 26 C 4.024512 4.359970 4.413541 11.315523 4.650654 27 C 4.396082 4.461540 5.171026 11.480981 4.769785 28 C 5.480994 5.036728 6.521143 12.793928 5.616888 29 C 6.173815 5.498260 7.196097 13.884673 6.293316 30 C 5.915946 5.411979 6.676889 13.757877 6.203094 31 C 4.910040 4.862784 5.351026 12.539554 5.431490 32 H 2.100339 2.150280 6.327337 9.554600 1.081914 33 H 3.230123 2.148991 6.132960 12.215828 3.145857 34 H 3.250052 5.025305 1.890874 8.140683 4.386597 35 H 5.082320 6.123127 3.319344 10.937410 6.137864 36 H 6.890393 8.924539 3.349010 7.714214 8.191843 37 H 6.876331 9.085071 4.068996 5.638083 8.078951 38 H 8.044730 10.274437 5.832369 3.497239 9.079149 39 H 6.556033 8.601780 4.891023 3.485577 7.402839 40 H 5.069347 7.153768 2.525238 5.641414 6.153002 41 H 4.185323 4.526803 4.914024 10.672521 4.571140 42 H 7.121250 6.223788 8.269893 14.885966 7.118326 43 H 6.713440 6.086117 7.438674 14.671394 6.974183 44 H 3.258051 3.957935 4.065529 10.928601 4.116565 45 H 2.517103 4.186153 2.738532 9.170514 3.747482 46 H 5.634013 6.947781 2.996649 9.650352 6.657001 47 H 6.633571 7.909677 3.481542 10.566161 7.735830 48 H 6.080967 6.927995 4.182834 11.333684 6.977661 11 12 13 14 15 11 C 0.000000 12 C 2.521038 0.000000 13 C 3.373455 1.552094 0.000000 14 C 4.783165 2.540545 1.563060 0.000000 15 C 5.876194 3.913202 2.558924 1.532900 0.000000 16 C 5.439653 2.962761 2.516719 1.503288 2.479334 17 C 7.205629 4.782495 4.810256 3.912340 4.667457 18 C 6.648998 4.365816 4.256464 3.667770 4.349007 19 C 10.310961 8.923577 8.902859 8.914840 9.275639 20 C 7.349770 5.335967 5.264452 4.930146 5.485223 21 C 8.340092 6.378929 6.509600 6.140488 6.772925 22 C 9.209619 7.452889 7.573574 7.338717 7.891833 23 C 9.199881 7.637962 7.604953 7.538269 7.944937 24 C 8.311814 6.793621 6.574005 6.596149 6.887068 25 C 7.343967 5.599806 5.320543 5.234778 5.575125 26 C 3.292615 2.514363 1.523271 2.534289 2.994246 27 C 3.708316 3.580750 2.532337 3.620673 3.663602 28 C 4.370691 4.720950 3.806470 4.767665 4.656350 29 C 4.679680 5.081064 4.350324 5.121997 5.093974 30 C 4.351468 4.393337 3.847843 4.419393 4.632897 31 C 3.661794 3.109489 2.561551 3.122092 3.611256 32 H 3.130730 4.456752 5.212583 6.626480 7.626402 33 H 1.081192 2.855944 3.575676 4.855021 5.894190 34 H 4.384096 2.656206 1.919876 2.467451 3.062225 35 H 4.898926 2.734977 2.167268 1.093656 2.154594 36 H 8.128307 5.742939 5.870574 4.948696 5.665623 37 H 8.592225 6.537629 6.803742 6.305093 7.045721 38 H 10.048744 8.315150 8.535856 8.269029 8.869146 39 H 8.554187 7.248426 6.914639 7.073360 7.232526 40 H 6.793789 5.113534 4.604148 4.612659 4.806270 41 H 3.997902 3.821002 2.724253 3.861529 3.817080 42 H 5.512053 6.128961 5.434166 6.172929 6.058328 43 H 5.001749 5.074975 4.697244 5.094122 5.345029 44 H 2.722617 1.091223 2.188416 2.810736 4.221486 45 H 3.300914 1.091423 2.176275 2.730707 4.174022 46 H 6.056558 4.217398 2.780220 2.167865 1.092507 47 H 6.829468 4.706380 3.510467 2.170612 1.092970 48 H 5.856973 4.236503 2.827183 2.173370 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.430696 0.000000 18 C 2.227831 1.370989 0.000000 19 C 7.735961 6.606734 5.696038 0.000000 20 C 3.594998 2.534094 1.468690 4.227422 0.000000 21 C 4.718181 3.025961 2.500806 3.715907 1.402259 22 C 5.974624 4.403147 3.771883 2.450975 2.423306 23 C 6.323413 5.202822 4.267200 1.428843 2.798579 24 C 5.542979 4.941233 3.762454 2.451439 2.423611 25 C 4.160156 3.761428 2.485367 3.716945 1.401633 26 C 3.859165 6.239782 5.743055 10.265517 6.745561 27 C 4.867097 7.228092 6.538827 10.497552 7.350299 28 C 6.121822 8.521526 7.892245 11.832111 8.730673 29 C 6.572994 8.983934 8.540874 12.882773 9.530069 30 C 5.868258 8.215556 7.954150 12.703782 9.079115 31 C 4.526494 6.853585 6.601461 11.463870 7.750659 32 H 6.759622 7.933840 7.029913 8.808907 7.104421 33 H 5.717148 7.619407 7.197683 11.230592 8.047896 34 H 2.415665 4.161083 3.142742 7.081186 3.754431 35 H 2.119637 4.263700 4.330323 9.794921 5.698461 36 H 3.489520 1.080616 2.214904 6.602594 2.938615 37 H 4.822843 2.738272 2.727163 4.581720 2.162325 38 H 6.861612 5.066512 4.645885 2.673451 3.406727 39 H 6.186074 5.880497 4.632217 2.674564 3.407113 40 H 3.783607 4.032504 2.686358 4.591417 2.151759 41 H 4.883734 7.122577 6.258409 9.732526 6.883349 42 H 7.637533 10.051036 9.617792 13.900426 10.600867 43 H 6.514249 8.778531 8.657789 13.598871 9.857376 44 H 3.377206 5.137533 4.991459 9.838745 6.101893 45 H 2.550149 3.919701 3.515308 8.082049 4.448889 46 H 2.763513 4.788986 4.189440 8.589796 5.092201 47 H 2.690023 4.478264 4.402477 9.458004 5.595940 48 H 3.434375 5.702231 5.404232 10.251800 6.531123 21 22 23 24 25 21 C 0.000000 22 C 1.384640 0.000000 23 C 2.410203 1.401864 0.000000 24 C 2.789216 2.427138 1.400969 0.000000 25 C 2.414681 2.789100 2.410209 1.385665 0.000000 26 C 8.017548 9.055910 9.007619 7.899875 6.691973 27 C 8.681837 9.586686 9.338379 8.116686 7.034738 28 C 10.065022 10.969915 10.697394 9.454246 8.397093 29 C 10.827576 11.831891 11.685845 10.497864 9.359682 30 C 10.310865 11.415080 11.432112 10.339087 9.111984 31 C 8.956944 10.085188 10.163693 9.122926 7.863823 32 H 7.881282 8.314978 8.026655 7.258221 6.766239 33 H 9.065353 10.020474 10.069029 9.164305 8.115670 34 H 5.087132 5.981716 5.827185 4.709690 3.514366 35 H 6.796763 8.066100 8.395665 7.541392 6.167640 36 H 2.929448 4.249215 5.270969 5.284697 4.288475 37 H 1.085080 2.132951 3.388593 3.874063 3.402936 38 H 2.146842 1.084609 2.158597 3.409429 3.873680 39 H 3.873937 3.409683 2.157862 1.084731 2.148007 40 H 3.396608 3.873350 3.393823 2.142664 1.084276 41 H 8.233102 9.023487 8.643658 7.369315 6.388359 42 H 11.905160 12.898381 12.723485 11.515060 10.398925 43 H 11.042418 12.198677 12.298808 11.251940 9.992398 44 H 7.064663 8.216807 8.524518 7.749158 6.518589 45 H 5.389939 6.484636 6.777341 6.058337 4.872644 46 H 6.446351 7.437527 7.321505 6.168284 4.935414 47 H 6.789694 7.950593 8.111656 7.150908 5.836174 48 H 7.834136 8.939758 8.943583 7.834011 6.550077 26 27 28 29 30 26 C 0.000000 27 C 1.395044 0.000000 28 C 2.408435 1.386009 0.000000 29 C 2.827171 2.429383 1.385670 0.000000 30 C 2.444239 2.786340 2.381996 1.390854 0.000000 31 C 1.396054 2.380453 2.723238 2.395741 1.385006 32 H 5.622126 5.603551 6.423376 7.189682 7.205040 33 H 3.133174 3.645410 4.052953 4.051277 3.585751 34 H 3.192931 3.611179 4.995718 5.876188 5.630950 35 H 2.762943 4.041779 4.999001 5.055057 4.100769 36 H 7.294997 8.304807 9.593238 10.025620 9.213058 37 H 8.322802 9.128467 10.498431 11.147093 10.505776 38 H 10.034396 10.610883 11.996059 12.828318 12.365233 39 H 8.121668 8.153118 9.436352 10.572614 10.556043 40 H 5.873172 6.098786 7.438960 8.451134 8.295826 41 H 2.146951 1.082853 2.148088 3.405037 3.869109 42 H 3.911100 3.405880 2.148242 1.084124 2.164127 43 H 3.411587 3.870236 3.379860 2.164166 1.084423 44 H 2.740921 3.988719 4.926890 4.984039 4.050689 45 H 3.459803 4.485328 5.710121 6.134541 5.431458 46 H 3.318170 3.650713 4.731949 5.436121 5.217467 47 H 4.004355 4.725980 5.638825 5.958826 5.402548 48 H 2.663336 3.192068 3.928385 4.234204 3.843324 31 32 33 34 35 31 C 0.000000 32 H 6.470790 0.000000 33 H 3.089652 4.162036 0.000000 34 H 4.429686 5.019855 4.957678 0.000000 35 H 2.828873 7.117133 4.766320 3.471391 0.000000 36 H 7.853089 8.740705 8.547498 5.203810 5.207633 37 H 9.128545 8.352824 9.251307 5.617204 6.808362 38 H 11.019450 9.073592 10.862925 7.006449 8.933701 39 H 9.417428 7.297844 9.432256 4.999265 8.080694 40 H 7.107071 6.401142 7.526707 2.727193 5.628650 41 H 3.369028 5.261431 4.206209 3.173816 4.522670 42 H 3.389618 7.970329 4.818671 6.930602 6.062062 43 H 2.135792 7.996385 4.096471 6.551424 4.572261 44 H 2.806974 5.153722 2.682892 3.637095 2.557757 45 H 4.104743 4.596559 3.789374 2.548875 3.022414 46 H 4.241783 7.401651 6.229045 2.640356 3.062346 47 H 4.423470 8.584821 6.815360 3.869484 2.514158 48 H 3.059973 7.873184 5.714362 3.739067 2.475486 36 37 38 39 40 36 H 0.000000 37 H 2.309513 0.000000 38 H 4.709315 2.457264 0.000000 39 H 6.298742 4.958754 4.304902 0.000000 40 H 4.760623 4.299628 4.957942 2.472701 0.000000 41 H 8.199563 8.790876 10.069767 7.303560 5.406544 42 H 11.088850 12.230419 13.899994 11.548310 9.470257 43 H 9.727251 11.153950 13.117361 11.521184 9.218211 44 H 6.031395 7.081257 9.024671 8.262079 6.078398 45 H 4.827704 5.499096 7.304944 6.628034 4.562662 46 H 5.798574 6.876876 8.461424 6.399122 4.059704 47 H 5.366743 6.968487 8.877818 7.573911 5.182425 48 H 6.697738 8.109569 9.927860 8.102673 5.714797 41 42 43 44 45 41 H 0.000000 42 H 4.290473 0.000000 43 H 4.953080 2.522106 0.000000 44 H 4.474202 5.983820 4.530001 0.000000 45 H 4.560598 7.193447 6.083358 1.772669 0.000000 46 H 3.491712 6.391588 6.052066 4.760789 4.401555 47 H 4.895418 6.873224 5.981437 4.905549 4.820688 48 H 3.557138 5.131293 4.538980 4.412212 4.735100 46 47 48 46 H 0.000000 47 H 1.775672 0.000000 48 H 1.775055 1.771248 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301650 0.0728546 0.0657560 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8150500476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.004098 -0.000199 -0.000463 Rot= 1.000000 -0.000005 0.000016 -0.000119 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1352 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2250 200. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75156026 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000047874 0.000078732 0.000084943 2 9 0.000036422 0.000137216 -0.000015545 3 9 0.000070624 -0.000028805 -0.000035153 4 8 0.000170427 0.000100730 -0.000047478 5 7 0.000185411 0.000025412 0.000031417 6 7 0.000005077 -0.000079777 -0.000006724 7 7 0.000126011 0.000030584 -0.000099378 8 7 -0.000093024 -0.000187800 0.000199504 9 7 -0.000089690 0.000126259 0.000404258 10 6 -0.000103352 0.000065242 0.000044701 11 6 -0.000055943 0.000125588 -0.000014343 12 6 -0.000083668 0.000145116 0.000040221 13 6 0.000086663 -0.000076752 -0.000072445 14 6 -0.000182460 -0.000112680 0.000084488 15 6 -0.000064565 -0.000026526 -0.000036005 16 6 -0.000217951 -0.000091714 0.000005522 17 6 -0.000057699 -0.000069877 0.000002623 18 6 -0.000061700 0.000078844 -0.000047761 19 6 0.000253488 -0.000289449 -0.000836070 20 6 -0.000064550 0.000025662 -0.000001640 21 6 -0.000080069 0.000017543 0.000144979 22 6 -0.000109568 0.000064197 0.000027601 23 6 -0.000189403 0.000156881 0.000381393 24 6 0.000160746 -0.000047559 -0.000086823 25 6 0.000113885 -0.000065619 -0.000024418 26 6 -0.000038362 0.000115982 -0.000028585 27 6 0.000010214 0.000032791 0.000026956 28 6 -0.000012973 0.000008581 -0.000015958 29 6 -0.000056259 0.000031142 0.000044597 30 6 -0.000021783 0.000030683 0.000001774 31 6 0.000032351 -0.000160585 -0.000069607 32 1 -0.000008079 -0.000015820 -0.000001461 33 1 0.000014616 0.000012000 0.000036270 34 1 0.000285054 -0.000007809 -0.000035261 35 1 0.000040942 -0.000164644 0.000068730 36 1 -0.000027445 -0.000008449 -0.000001120 37 1 0.000017302 -0.000031054 0.000013968 38 1 -0.000043138 0.000016658 0.000000928 39 1 0.000010573 -0.000002624 -0.000037253 40 1 0.000025576 -0.000028761 0.000027041 41 1 -0.000008128 -0.000018386 -0.000010873 42 1 0.000000394 0.000004631 -0.000014162 43 1 0.000009304 0.000000061 -0.000002161 44 1 -0.000001184 0.000017614 -0.000003047 45 1 -0.000028280 0.000071516 -0.000097139 46 1 -0.000019047 -0.000030607 -0.000022907 47 1 0.000026373 0.000040274 -0.000000325 48 1 -0.000011009 -0.000014641 -0.000008270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836070 RMS 0.000118016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000865078 RMS 0.000140854 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= 8.26D-06 DEPred=-2.27D-07 R=-3.64D+01 Trust test=-3.64D+01 RLast= 2.04D-02 DXMaxT set to 1.06D-01 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00328 0.00579 0.00746 0.00793 Eigenvalues --- 0.01053 0.01176 0.01267 0.01471 0.01590 Eigenvalues --- 0.01712 0.01785 0.01801 0.02003 0.02070 Eigenvalues --- 0.02080 0.02140 0.02146 0.02150 0.02173 Eigenvalues --- 0.02182 0.02184 0.02197 0.02211 0.02219 Eigenvalues --- 0.02234 0.02238 0.02239 0.02252 0.02260 Eigenvalues --- 0.02266 0.02270 0.02340 0.02452 0.02470 Eigenvalues --- 0.02522 0.02805 0.04174 0.04443 0.04973 Eigenvalues --- 0.05243 0.05425 0.05557 0.05627 0.05892 Eigenvalues --- 0.06674 0.06862 0.07796 0.09555 0.12700 Eigenvalues --- 0.15287 0.15810 0.15994 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16012 0.16073 0.16256 0.16776 Eigenvalues --- 0.18111 0.18662 0.20705 0.21228 0.22025 Eigenvalues --- 0.22220 0.22438 0.23015 0.23451 0.23537 Eigenvalues --- 0.23826 0.24315 0.24507 0.24833 0.24991 Eigenvalues --- 0.24999 0.24999 0.25118 0.25305 0.25729 Eigenvalues --- 0.26394 0.27432 0.29057 0.29182 0.29431 Eigenvalues --- 0.30295 0.31147 0.33519 0.34383 0.34469 Eigenvalues --- 0.34532 0.34566 0.34606 0.34745 0.35307 Eigenvalues --- 0.35370 0.35419 0.35453 0.35481 0.35500 Eigenvalues --- 0.35642 0.35797 0.35859 0.35906 0.35976 Eigenvalues --- 0.36180 0.38550 0.41052 0.41706 0.42458 Eigenvalues --- 0.42960 0.43165 0.44604 0.45541 0.46626 Eigenvalues --- 0.46732 0.46854 0.47031 0.47116 0.47599 Eigenvalues --- 0.47741 0.48115 0.48537 0.49724 0.52226 Eigenvalues --- 0.52463 0.53787 0.54459 0.56563 0.59582 Eigenvalues --- 0.63446 0.64565 1.26347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.89933852D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42961 0.69938 0.01185 2.99228 -1.03792 RFO-DIIS coefs: -0.72161 -0.47437 -0.89922 Iteration 1 RMS(Cart)= 0.00390850 RMS(Int)= 0.00001366 Iteration 2 RMS(Cart)= 0.00001045 RMS(Int)= 0.00001027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27765 0.00007 0.00004 -0.00010 -0.00005 3.27760 R2 3.23740 -0.00008 -0.00005 -0.00000 -0.00005 3.23735 R3 2.55602 0.00000 -0.00008 0.00001 -0.00007 2.55595 R4 2.53790 0.00008 0.00019 -0.00013 0.00006 2.53796 R5 2.65018 0.00030 0.00044 -0.00047 -0.00003 2.65014 R6 1.84790 -0.00008 -0.00005 0.00020 0.00015 1.84805 R7 2.54850 -0.00004 -0.00004 -0.00000 -0.00004 2.54846 R8 2.54046 0.00013 -0.00005 0.00004 -0.00002 2.54044 R9 2.72990 0.00022 0.00014 -0.00001 0.00013 2.73003 R10 2.49600 0.00002 -0.00002 0.00002 -0.00000 2.49599 R11 2.56462 0.00004 0.00002 0.00004 0.00006 2.56468 R12 2.49730 0.00005 0.00004 -0.00001 0.00003 2.49733 R13 2.46497 0.00010 -0.00011 0.00023 0.00013 2.46509 R14 2.60321 0.00004 -0.00008 0.00016 0.00007 2.60329 R15 2.19666 0.00013 0.00002 0.00003 0.00005 2.19671 R16 2.04452 -0.00001 -0.00002 0.00002 -0.00000 2.04452 R17 2.04316 -0.00003 0.00000 -0.00004 -0.00004 2.04312 R18 2.93303 0.00027 -0.00012 0.00023 0.00011 2.93315 R19 2.06211 0.00001 0.00002 -0.00007 -0.00005 2.06206 R20 2.06249 -0.00011 0.00004 -0.00014 -0.00010 2.06239 R21 2.95376 0.00085 -0.00025 0.00047 0.00023 2.95398 R22 2.87857 0.00016 0.00006 -0.00008 -0.00003 2.87854 R23 2.89676 0.00007 0.00008 -0.00010 -0.00003 2.89674 R24 2.84080 0.00036 -0.00044 0.00067 0.00023 2.84103 R25 2.06671 -0.00014 -0.00000 -0.00013 -0.00013 2.06658 R26 2.06454 -0.00000 0.00000 0.00001 0.00002 2.06456 R27 2.06541 -0.00004 0.00004 -0.00011 -0.00007 2.06534 R28 2.06500 0.00000 -0.00007 0.00011 0.00005 2.06505 R29 2.59079 -0.00002 0.00010 -0.00013 -0.00004 2.59075 R30 2.04207 0.00001 -0.00002 0.00004 0.00003 2.04209 R31 2.77542 0.00004 0.00001 0.00000 0.00001 2.77543 R32 2.70012 -0.00009 0.00003 -0.00016 -0.00013 2.69999 R33 2.64989 0.00012 -0.00005 0.00018 0.00013 2.65001 R34 2.64870 0.00018 -0.00008 0.00028 0.00020 2.64890 R35 2.61659 -0.00003 0.00010 -0.00016 -0.00006 2.61653 R36 2.05050 -0.00002 -0.00001 -0.00001 -0.00003 2.05048 R37 2.64914 0.00018 -0.00008 0.00026 0.00018 2.64931 R38 2.04961 0.00001 -0.00003 0.00004 0.00001 2.04962 R39 2.64745 0.00005 -0.00004 0.00013 0.00009 2.64754 R40 2.61853 -0.00007 0.00007 -0.00014 -0.00007 2.61846 R41 2.04984 0.00002 -0.00004 0.00007 0.00003 2.04987 R42 2.04898 -0.00002 -0.00000 0.00000 -0.00000 2.04898 R43 2.63625 0.00004 0.00003 -0.00001 0.00002 2.63627 R44 2.63816 0.00002 -0.00001 0.00002 0.00001 2.63817 R45 2.61918 0.00004 -0.00007 0.00010 0.00003 2.61920 R46 2.04630 0.00000 -0.00002 0.00005 0.00003 2.04633 R47 2.61854 0.00003 -0.00004 0.00009 0.00005 2.61858 R48 2.62833 -0.00004 0.00000 -0.00002 -0.00003 2.62831 R49 2.04870 0.00001 -0.00001 0.00003 0.00002 2.04872 R50 2.61728 -0.00001 0.00004 -0.00003 0.00001 2.61729 R51 2.04926 -0.00001 -0.00001 -0.00000 -0.00001 2.04925 A1 1.56491 0.00012 -0.00032 0.00047 0.00016 1.56507 A2 1.85268 0.00048 0.00128 -0.00212 -0.00084 1.85184 A3 1.91386 0.00000 0.00020 -0.00011 0.00009 1.91396 A4 2.11150 -0.00002 -0.00016 0.00015 -0.00002 2.11147 A5 2.25716 0.00002 -0.00004 -0.00001 -0.00006 2.25710 A6 1.78810 -0.00002 -0.00035 0.00026 -0.00009 1.78801 A7 1.78488 -0.00007 -0.00029 0.00021 -0.00008 1.78480 A8 1.96012 0.00004 -0.00025 0.00026 0.00002 1.96015 A9 2.00974 0.00008 0.00039 -0.00031 0.00009 2.00982 A10 2.12180 -0.00005 -0.00018 0.00010 -0.00008 2.12172 A11 2.15161 -0.00003 -0.00020 0.00020 -0.00000 2.15161 A12 1.92819 0.00001 0.00006 -0.00006 -0.00001 1.92817 A13 2.14579 0.00000 0.00010 -0.00016 -0.00008 2.14571 A14 2.20916 -0.00001 -0.00010 0.00021 0.00009 2.20925 A15 1.96540 0.00013 0.00014 -0.00020 -0.00006 1.96535 A16 1.89952 -0.00007 -0.00021 0.00035 0.00014 1.89966 A17 1.85849 -0.00002 -0.00006 0.00018 0.00012 1.85861 A18 1.92957 -0.00001 0.00010 -0.00005 0.00005 1.92962 A19 1.91271 -0.00003 -0.00004 -0.00002 -0.00007 1.91264 A20 1.89571 -0.00000 0.00006 -0.00025 -0.00019 1.89552 A21 1.91691 -0.00004 -0.00030 0.00050 0.00018 1.91709 A22 1.92549 0.00030 -0.00026 0.00016 -0.00012 1.92538 A23 1.87291 -0.00015 0.00048 -0.00073 -0.00024 1.87267 A24 1.90733 0.00005 -0.00035 0.00051 0.00014 1.90747 A25 1.91434 -0.00005 0.00006 -0.00027 -0.00021 1.91413 A26 1.92667 -0.00012 0.00041 -0.00018 0.00023 1.92690 A27 1.94579 -0.00017 0.00048 -0.00074 -0.00030 1.94549 A28 1.92520 0.00079 -0.00094 0.00096 0.00000 1.92520 A29 1.88536 -0.00021 0.00030 -0.00002 0.00029 1.88565 A30 1.91090 -0.00034 -0.00015 0.00049 0.00030 1.91120 A31 1.90392 0.00013 0.00028 -0.00042 -0.00014 1.90378 A32 1.89162 -0.00021 0.00012 -0.00028 -0.00015 1.89146 A33 1.92327 0.00007 0.00028 -0.00029 -0.00001 1.92326 A34 1.92658 -0.00004 -0.00012 0.00006 -0.00006 1.92652 A35 1.93063 0.00002 0.00001 0.00001 0.00000 1.93063 A36 1.89681 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2.07626 0.00003 -0.00000 0.00006 0.00005 2.07631 A74 2.13710 -0.00003 0.00009 -0.00013 -0.00003 2.13706 A75 2.06236 0.00001 -0.00008 0.00012 0.00004 2.06239 A76 2.10106 -0.00000 0.00011 -0.00010 0.00001 2.10107 A77 2.11977 -0.00000 -0.00002 -0.00002 -0.00005 2.11972 A78 2.08260 0.00001 0.00004 -0.00007 -0.00003 2.08257 A79 2.11942 -0.00001 -0.00005 0.00001 -0.00004 2.11938 A80 2.08117 0.00000 0.00001 0.00006 0.00007 2.08124 A81 2.08248 0.00007 0.00002 -0.00007 -0.00005 2.08243 A82 2.05367 -0.00011 -0.00002 0.00003 0.00000 2.05367 A83 2.14704 0.00004 0.00001 0.00003 0.00004 2.14708 A84 3.15107 -0.00087 -0.00850 -0.00201 -0.01052 3.14055 A85 3.14525 -0.00022 -0.00380 0.00135 -0.00245 3.14281 D1 0.00236 -0.00004 -0.00171 0.00111 -0.00059 0.00176 D2 3.11933 -0.00012 -0.00037 0.00029 -0.00010 3.11924 D3 0.00575 0.00003 0.00120 -0.00034 0.00085 0.00660 D4 -3.11350 0.00003 0.00055 -0.00034 0.00022 -3.11328 D5 1.27376 0.00008 0.00090 -0.00002 0.00088 1.27464 D6 -0.82978 -0.00015 0.00173 -0.00107 0.00066 -0.82912 D7 -2.92948 -0.00009 0.00109 -0.00049 0.00059 -2.92889 D8 0.00276 0.00001 0.00040 -0.00028 0.00011 0.00287 D9 3.10868 0.00003 -0.00013 0.00043 0.00034 3.10902 D10 -0.00411 0.00002 0.00042 -0.00051 -0.00009 -0.00419 D11 -3.13479 0.00002 0.00019 -0.00008 0.00009 -3.13471 D12 -3.10616 0.00000 0.00093 -0.00130 -0.00035 -3.10651 D13 0.04634 -0.00001 0.00069 -0.00088 -0.00017 0.04617 D14 -1.56936 0.00002 0.00015 0.00008 0.00023 -1.56914 D15 2.56791 -0.00001 0.00009 0.00002 0.00010 2.56801 D16 0.52735 0.00004 0.00014 0.00005 0.00019 0.52754 D17 1.52880 0.00004 -0.00043 0.00094 0.00051 1.52931 D18 -0.61711 0.00002 -0.00050 0.00089 0.00039 -0.61673 D19 -2.65767 0.00007 -0.00045 0.00092 0.00047 -2.65720 D20 -0.00063 -0.00003 -0.00111 0.00100 -0.00010 -0.00072 D21 3.13269 0.00001 0.00027 -0.00031 -0.00004 3.13265 D22 -0.00172 0.00005 0.00135 -0.00130 0.00005 -0.00168 D23 -3.13488 -0.00000 -0.00005 0.00004 -0.00002 -3.13490 D24 0.00342 -0.00004 -0.00100 0.00103 0.00003 0.00344 D25 3.13362 -0.00003 -0.00075 0.00059 -0.00016 3.13346 D26 -0.00983 0.00004 0.00171 -0.00156 0.00016 -0.00967 D27 -3.12661 0.00013 0.00042 -0.00073 -0.00034 -3.12696 D28 0.01457 -0.00001 -0.00077 0.00131 0.00053 0.01509 D29 -3.13898 -0.00005 -0.00096 0.00129 0.00033 -3.13865 D30 0.92570 -0.00019 0.00040 -0.00055 -0.00015 0.92554 D31 3.04019 0.00019 -0.00038 0.00028 -0.00009 3.04010 D32 -1.12866 0.00004 -0.00005 0.00021 0.00015 -1.12851 D33 3.05470 -0.00019 0.00030 -0.00028 0.00002 3.05472 D34 -1.11399 0.00019 -0.00047 0.00055 0.00008 -1.11391 D35 1.00034 0.00004 -0.00015 0.00048 0.00033 1.00067 D36 -1.13946 -0.00022 0.00041 -0.00063 -0.00022 -1.13968 D37 0.97504 0.00016 -0.00036 0.00019 -0.00016 0.97487 D38 3.08937 0.00001 -0.00004 0.00012 0.00008 3.08946 D39 -1.05465 0.00005 0.00069 0.00019 0.00087 -1.05378 D40 1.07228 0.00005 0.00006 0.00097 0.00106 1.07333 D41 3.13688 0.00012 -0.00013 0.00117 0.00104 3.13793 D42 3.11926 -0.00012 0.00149 -0.00085 0.00063 3.11989 D43 -1.03700 -0.00012 0.00087 -0.00007 0.00081 -1.03618 D44 1.02761 -0.00005 0.00068 0.00013 0.00080 1.02841 D45 1.01244 -0.00002 0.00139 -0.00073 0.00065 1.01309 D46 3.13936 -0.00002 0.00076 0.00006 0.00083 3.14019 D47 -1.07922 0.00006 0.00058 0.00025 0.00082 -1.07840 D48 -0.01612 0.00017 0.00246 0.00062 0.00309 -0.01303 D49 -3.14137 0.00018 0.00319 0.00015 0.00334 -3.13804 D50 2.06547 0.00001 0.00241 0.00064 0.00306 2.06853 D51 -1.05978 0.00002 0.00314 0.00017 0.00330 -1.05648 D52 -2.11508 -0.00004 0.00227 0.00098 0.00325 -2.11183 D53 1.04286 -0.00003 0.00299 0.00051 0.00349 1.04635 D54 1.00451 0.00032 -0.00056 0.00076 0.00020 1.00472 D55 3.09976 0.00032 -0.00058 0.00081 0.00022 3.09998 D56 -1.09247 0.00030 -0.00077 0.00090 0.00013 -1.09234 D57 -1.13066 -0.00033 0.00047 -0.00030 0.00019 -1.13047 D58 0.96459 -0.00033 0.00045 -0.00025 0.00020 0.96479 D59 3.05555 -0.00035 0.00027 -0.00015 0.00012 3.05566 D60 3.08516 0.00004 0.00028 -0.00000 0.00029 3.08545 D61 -1.10277 0.00004 0.00026 0.00005 0.00030 -1.10248 D62 0.98818 0.00002 0.00008 0.00014 0.00021 0.98840 D63 2.38299 -0.00006 0.00051 0.00048 0.00099 2.38397 D64 -0.78568 -0.00015 0.00197 -0.00043 0.00153 -0.78414 D65 -1.75278 0.00003 0.00030 0.00051 0.00082 -1.75196 D66 1.36175 -0.00007 0.00176 -0.00040 0.00136 1.36311 D67 0.32222 -0.00013 0.00060 0.00012 0.00073 0.32295 D68 -2.84644 -0.00022 0.00206 -0.00079 0.00127 -2.84517 D69 -0.01251 -0.00002 -0.00051 -0.00044 -0.00096 -0.01347 D70 -3.14122 0.00003 -0.00032 -0.00042 -0.00074 3.14122 D71 3.10441 -0.00002 0.00018 -0.00045 -0.00027 3.10414 D72 -0.02430 0.00002 0.00038 -0.00043 -0.00005 -0.02435 D73 2.86424 0.00003 0.00041 -0.00043 -0.00003 2.86422 D74 -0.27749 0.00001 0.00036 -0.00025 0.00010 -0.27739 D75 -0.29090 -0.00001 0.00020 -0.00046 -0.00025 -0.29115 D76 2.85055 -0.00003 0.00015 -0.00027 -0.00012 2.85043 D77 3.13153 -0.00002 -0.00005 0.00022 0.00017 3.13170 D78 -0.02929 -0.00000 0.00002 0.00022 0.00024 -0.02905 D79 -0.00992 0.00000 0.00000 0.00005 0.00004 -0.00988 D80 3.11245 0.00001 0.00007 0.00004 0.00011 3.11256 D81 -3.13466 0.00002 0.00008 -0.00027 -0.00019 -3.13485 D82 -0.00175 0.00001 0.00016 -0.00040 -0.00025 -0.00200 D83 0.00679 -0.00000 0.00003 -0.00009 -0.00006 0.00673 D84 3.13970 -0.00001 0.00010 -0.00022 -0.00012 3.13958 D85 0.00635 -0.00000 -0.00006 0.00005 -0.00001 0.00635 D86 3.13814 0.00001 0.00002 0.00004 0.00005 3.13819 D87 -3.11625 -0.00002 -0.00014 0.00005 -0.00008 -3.11633 D88 0.01553 -0.00000 -0.00006 0.00004 -0.00002 0.01551 D89 3.13813 0.00002 0.00011 -0.00005 0.00006 3.13818 D90 0.00044 0.00001 0.00010 -0.00011 -0.00001 0.00043 D91 0.00631 0.00001 0.00004 -0.00004 -0.00000 0.00631 D92 -3.13138 -0.00001 0.00003 -0.00009 -0.00006 -3.13144 D93 -3.14120 -0.00002 -0.00008 0.00000 -0.00008 -3.14128 D94 0.00391 -0.00001 -0.00006 0.00007 0.00001 0.00392 D95 -0.00352 -0.00001 -0.00007 0.00006 -0.00002 -0.00353 D96 -3.14159 0.00001 -0.00005 0.00012 0.00007 -3.14152 D97 -0.00016 0.00000 0.00001 0.00004 0.00005 -0.00011 D98 -3.13303 0.00001 -0.00005 0.00017 0.00011 -3.13292 D99 3.13790 -0.00001 -0.00003 -0.00002 -0.00004 3.13786 D100 0.00503 0.00000 -0.00008 0.00010 0.00002 0.00505 D101 -3.12579 -0.00001 0.00021 -0.00012 0.00009 -3.12570 D102 0.01546 0.00002 0.00046 -0.00006 0.00041 0.01587 D103 0.00034 -0.00001 -0.00047 0.00033 -0.00014 0.00020 D104 -3.14159 0.00001 -0.00023 0.00039 0.00018 -3.14141 D105 -0.01425 0.00007 0.00015 0.00052 0.00066 -0.01359 D106 3.12614 -0.00001 -0.00015 -0.00006 -0.00022 3.12592 D107 -3.14001 0.00008 0.00083 0.00006 0.00090 -3.13911 D108 0.00039 -0.00000 0.00052 -0.00052 0.00001 0.00040 D109 3.14061 0.00001 0.00019 -0.00012 0.00007 3.14068 D110 -0.00070 0.00001 0.00007 0.00009 0.00016 -0.00054 D111 -0.00064 -0.00001 -0.00009 -0.00018 -0.00026 -0.00090 D112 3.14124 -0.00001 -0.00021 0.00004 -0.00017 3.14108 D113 -3.14101 0.00000 0.00020 -0.00015 0.00006 -3.14095 D114 0.00074 -0.00001 -0.00012 0.00011 0.00001 0.00075 D115 0.00029 -0.00000 0.00032 -0.00036 -0.00004 0.00026 D116 -3.14114 -0.00001 0.00000 -0.00010 -0.00009 -3.14123 D117 0.00043 -0.00001 -0.00028 0.00018 -0.00010 0.00034 D118 -3.14031 -0.00002 -0.00041 0.00017 -0.00024 -3.14055 D119 -3.14132 -0.00000 0.00002 -0.00008 -0.00004 -3.14136 D120 0.00112 -0.00001 -0.00010 -0.00009 -0.00018 0.00094 D121 3.13962 -0.00007 -0.00045 -0.00031 -0.00076 3.13886 D122 -0.00079 0.00001 -0.00014 0.00026 0.00011 -0.00068 D123 -0.00280 -0.00006 -0.00033 -0.00030 -0.00063 -0.00342 D124 3.13997 0.00002 -0.00002 0.00027 0.00025 3.14022 Item Value Threshold Converged? Maximum Force 0.000865 0.000002 NO RMS Force 0.000141 0.000001 NO Maximum Displacement 0.020728 0.000006 NO RMS Displacement 0.003909 0.000004 NO Predicted change in Energy=-4.785969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979655 7.940759 6.680116 2 9 0 -1.992211 10.827033 2.809911 3 9 0 2.381136 9.367158 -0.036746 4 8 0 1.067655 8.406878 4.471370 5 7 0 1.119035 11.177183 5.103680 6 7 0 2.122046 10.895558 5.960037 7 7 0 2.715860 12.579080 4.573121 8 7 0 -0.496158 7.381712 6.482100 9 7 0 3.787601 4.277906 11.978098 10 6 0 3.053301 11.761195 5.602254 11 6 0 1.490210 12.177218 4.285501 12 6 0 -0.109785 10.417752 5.122173 13 6 0 -0.063008 9.184162 4.181296 14 6 0 -1.365039 8.340239 4.371139 15 6 0 -1.384917 7.122381 3.440458 16 6 0 -1.487252 7.883431 5.798246 17 6 0 -2.193611 7.249027 8.036015 18 6 0 -0.869957 7.023943 7.758837 19 6 0 2.998511 4.745510 11.263975 20 6 0 0.123450 6.443990 8.671998 21 6 0 -0.114275 6.373347 10.052222 22 6 0 0.822266 5.814553 10.905322 23 6 0 2.027153 5.319257 10.387237 24 6 0 2.280073 5.391280 9.011123 25 6 0 1.333755 5.949317 8.166702 26 6 0 0.064057 9.646540 2.735483 27 6 0 1.178427 9.288078 1.976628 28 6 0 1.296156 9.728249 0.667641 29 6 0 0.337733 10.525185 0.062273 30 6 0 -0.778738 10.889889 0.807204 31 6 0 -0.894633 10.449846 2.115327 32 1 0 4.008224 11.807387 6.108736 33 1 0 0.844112 12.578764 3.517222 34 1 0 0.879285 7.960510 5.320870 35 1 0 -2.220595 8.980897 4.139815 36 1 0 -2.743443 7.030803 8.940351 37 1 0 -1.032090 6.774182 10.469734 38 1 0 0.631176 5.767029 11.971911 39 1 0 3.212547 5.007767 8.611017 40 1 0 1.524406 5.998529 7.100456 41 1 0 1.947188 8.665694 2.417368 42 1 0 0.463677 10.850271 -0.964277 43 1 0 -1.561395 11.511104 0.385890 44 1 0 -0.935526 11.076803 4.849198 45 1 0 -0.254108 10.087029 6.152167 46 1 0 -0.505871 6.498199 3.617278 47 1 0 -2.281380 6.522739 3.617342 48 1 0 -1.384758 7.437644 2.394144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927891 0.000000 3 F 8.711425 5.418566 0.000000 4 O 4.634279 4.240328 4.792753 0.000000 5 N 5.455168 3.881215 5.594021 2.842015 0.000000 6 N 5.939419 5.182190 6.193912 3.085676 1.348589 7 N 7.641489 5.323956 5.628442 4.487115 2.190127 8 N 2.553331 5.252940 7.397038 2.745817 4.349080 9 N 9.342422 12.663054 13.123838 8.988742 10.098460 10 C 7.221778 5.841834 6.162917 4.058711 2.081112 11 C 6.607682 4.015921 5.231826 3.798495 1.344342 12 C 4.098638 3.009583 5.824336 2.419406 1.444672 13 C 4.036952 2.881240 4.878443 1.402396 2.494023 14 C 2.845689 3.002486 5.875188 2.435670 3.841288 15 C 3.702474 3.806684 5.595813 2.954288 5.047524 16 C 1.734430 4.224916 7.156326 2.926115 4.257224 17 C 1.713131 6.336786 9.517576 4.968216 5.916302 18 C 2.540672 6.341515 8.765351 4.058853 5.315576 19 C 8.182899 11.548308 12.224855 7.954452 9.102092 20 C 3.979594 7.619130 9.459613 4.731779 6.010591 21 C 4.694494 8.707068 10.815603 6.056246 7.006138 22 C 6.068584 9.928842 11.609475 6.940900 7.906005 23 C 6.758930 10.193466 11.187950 6.741774 7.940778 24 C 6.292708 9.287349 9.883408 5.583292 7.077627 25 C 4.978080 7.971786 8.948475 4.445885 6.062904 26 C 5.266308 2.372202 3.623833 2.357388 3.010682 27 C 6.420881 3.621559 2.346580 2.648117 3.653861 28 C 7.591280 4.075537 1.343030 4.033186 4.670034 29 C 7.840929 3.615144 2.350814 4.945720 5.143084 30 C 6.930549 2.342500 3.607737 4.795897 4.705719 31 C 5.610716 1.352551 4.066239 3.684458 3.676157 32 H 8.006731 6.917265 6.809485 4.784493 3.123253 33 H 6.792362 3.407870 5.030660 4.285441 2.134680 34 H 4.091376 4.771515 5.739187 0.977946 3.232899 35 H 2.848016 2.286705 6.226458 3.354402 4.111671 36 H 2.447953 7.249690 10.597553 6.032399 6.843337 37 H 4.417591 8.718963 11.347236 6.561630 7.266932 38 H 6.765078 10.790182 12.658243 7.963506 8.756733 39 H 7.118580 9.726571 9.720048 5.769852 7.399047 40 H 4.922957 7.354578 7.938596 3.594560 5.565061 41 H 6.555176 4.510470 2.589022 2.249331 3.769574 42 H 8.874601 4.502935 2.595493 5.990093 6.111993 43 H 7.374016 2.555276 4.507624 5.765351 5.436336 44 H 4.167193 2.310338 6.147812 3.359165 2.072694 45 H 3.509104 3.839177 6.765010 2.719382 2.042862 46 H 4.193037 4.647564 5.469701 2.616966 5.171325 47 H 3.446586 4.388907 6.571311 3.936416 5.952803 48 H 4.600693 3.468403 4.879981 3.356875 5.253067 6 7 8 9 10 6 N 0.000000 7 N 2.260619 0.000000 8 N 4.413010 6.401086 0.000000 9 N 9.098596 11.175500 7.628251 0.000000 10 C 1.320822 1.357172 5.705494 9.858509 0.000000 11 C 2.201350 1.321528 5.636273 11.262912 2.085705 12 C 2.431334 3.599593 3.349063 9.994550 3.469932 13 C 3.296552 4.404668 2.954682 9.984421 4.286211 14 C 4.605867 5.887470 2.475860 10.045799 5.721915 15 C 5.734451 6.919166 3.179422 10.379657 6.774196 16 C 4.703840 6.419985 1.304472 8.889008 5.974285 17 C 6.019283 8.031439 2.305126 7.755158 7.335730 18 C 5.213172 7.339374 1.377600 6.858260 6.518002 19 C 8.168417 10.305932 6.482947 1.162450 9.015427 20 C 5.582613 7.820532 2.461482 5.389641 6.802942 21 C 6.495960 8.748791 3.729398 4.829546 7.672331 22 C 7.208458 9.457340 4.874333 3.507898 8.274212 23 C 7.120690 9.326483 5.086346 2.591221 8.089969 24 C 6.295329 8.458738 4.250322 3.509300 7.265954 25 C 5.473214 7.666668 2.870231 4.831326 6.581122 26 C 4.024067 4.359904 4.413663 11.318699 4.650347 27 C 4.397949 4.464994 5.170855 11.486471 4.772487 28 C 5.482167 5.039402 6.521239 12.799999 5.618793 29 C 6.172889 5.497428 7.196594 13.889455 6.292330 30 C 5.913229 5.408116 6.677694 13.760765 6.199694 31 C 4.907220 4.859018 5.351722 12.541548 5.428119 32 H 2.100289 2.150309 6.325777 9.549406 1.081913 33 H 3.230115 2.149038 6.131572 12.212894 3.145837 34 H 3.250768 5.026264 1.890848 8.144849 4.387565 35 H 5.083076 6.123991 3.319243 10.938703 6.138628 36 H 6.891414 8.925249 3.349094 7.711089 8.192786 37 H 6.875440 9.083723 4.069096 5.633470 8.077938 38 H 8.041587 10.270932 5.832333 3.490064 9.075750 39 H 6.548508 8.595119 4.891053 3.492939 7.395052 40 H 5.063459 7.149170 2.525518 5.645705 6.147393 41 H 4.189675 4.533511 4.913308 10.679296 4.577020 42 H 7.120278 6.222852 8.270472 14.891257 7.117251 43 H 6.709526 6.080163 7.439783 14.673452 6.969104 44 H 3.258153 3.957989 4.063632 10.924932 4.116579 45 H 2.517288 4.186217 2.736089 9.166395 3.747557 46 H 5.633048 6.947683 2.997981 9.657480 6.656347 47 H 6.633243 7.909816 3.483057 10.572325 7.735639 48 H 6.080332 6.928014 4.183792 11.339728 6.977208 11 12 13 14 15 11 C 0.000000 12 C 2.521056 0.000000 13 C 3.373681 1.552154 0.000000 14 C 4.783533 2.540822 1.563180 0.000000 15 C 5.876379 3.913259 2.558755 1.532886 0.000000 16 C 5.439695 2.962646 2.516922 1.503411 2.479684 17 C 7.205828 4.782638 4.810725 3.912620 4.667887 18 C 6.647608 4.364378 4.256350 3.668002 4.350089 19 C 10.305549 8.919505 8.901622 8.914810 9.277466 20 C 7.347060 5.333520 5.264002 4.930391 5.486747 21 C 8.337527 6.376725 6.509308 6.140667 6.774290 22 C 9.206067 7.450031 7.573011 7.338865 7.893431 23 C 9.195168 7.634268 7.603944 7.538351 7.946774 24 C 8.306885 6.789755 6.572915 6.596412 6.889207 25 C 7.339956 5.596417 5.319646 5.235103 5.577153 26 C 3.292537 2.514216 1.523258 2.534582 2.994644 27 C 3.711500 3.581914 2.532295 3.619571 3.661116 28 C 4.373101 4.721752 3.806459 4.767014 4.654805 29 C 4.679003 5.080788 4.350320 5.122474 5.094971 30 C 4.347861 4.391967 3.847892 4.421097 4.636335 31 C 3.657997 3.107755 2.561598 3.124165 3.615020 32 H 3.130712 4.456724 5.212606 6.626637 7.625940 33 H 1.081172 2.855829 3.575917 4.855370 5.894623 34 H 4.384728 2.656272 1.919341 2.466409 3.060232 35 H 4.899771 2.735891 2.167537 1.093585 2.154423 36 H 8.128778 5.743349 5.871141 4.948972 5.665933 37 H 8.590665 6.536257 6.803791 6.305256 7.046733 38 H 10.045365 8.312470 8.535360 8.269100 8.870586 39 H 8.548541 7.244160 6.913318 7.073629 7.234842 40 H 6.789796 5.110158 4.603220 4.613207 4.808616 41 H 4.003692 3.823195 2.724177 3.859274 3.812014 42 H 5.511327 6.128687 5.434173 6.173421 6.059386 43 H 4.996295 5.072964 4.697332 5.096582 5.349992 44 H 2.722657 1.091197 2.188486 2.811015 4.221843 45 H 3.300905 1.091372 2.176239 2.730843 4.173874 46 H 6.056576 4.217166 2.780043 2.167853 1.092516 47 H 6.829674 4.706534 3.510326 2.170529 1.092933 48 H 5.857152 4.236596 2.826882 2.173378 1.092778 16 17 18 19 20 16 C 0.000000 17 C 2.430848 0.000000 18 C 2.227935 1.370967 0.000000 19 C 7.735814 6.606470 5.695813 0.000000 20 C 3.595109 2.534034 1.468695 4.227192 0.000000 21 C 4.718235 3.025813 2.500789 3.715862 1.402328 22 C 5.974643 4.402970 3.771817 2.451025 2.423276 23 C 6.323360 5.202606 4.267047 1.428772 2.798420 24 C 5.543116 4.941245 3.762512 2.451227 2.423681 25 C 4.160345 3.761467 2.485462 3.716673 1.401736 26 C 3.859485 6.240254 5.743212 10.264809 6.745522 27 C 4.866583 7.228038 6.538816 10.497735 7.350496 28 C 6.121586 8.521617 7.892425 11.832497 8.731056 29 C 6.573493 8.984513 8.541329 12.882643 9.530447 30 C 5.869521 8.216657 7.954814 12.702955 9.079370 31 C 4.527866 6.854716 6.602017 11.462712 7.750697 32 H 6.759740 7.934469 7.028571 8.801483 7.101254 33 H 5.717034 7.619275 7.196205 11.225572 8.045279 34 H 2.415435 4.161840 3.143356 7.081514 3.755154 35 H 2.119579 4.263858 4.330267 9.794449 5.698344 36 H 3.489673 1.080630 2.214943 6.602411 2.938612 37 H 4.822905 2.738174 2.727202 4.581710 2.162441 38 H 6.861562 5.066262 4.645775 2.673751 3.406682 39 H 6.186214 5.880511 4.632279 2.674468 3.407195 40 H 3.784005 4.032700 2.686618 4.591071 2.151943 41 H 4.882382 7.121963 6.258031 9.733221 6.883487 42 H 7.638061 10.051637 9.618320 13.900491 10.601362 43 H 6.516064 8.780057 8.658698 13.597747 9.857684 44 H 3.376791 5.137163 4.989586 9.834189 6.099031 45 H 2.549852 3.919797 3.513282 8.077248 4.445653 46 H 2.763801 4.789305 4.190642 8.592123 5.094033 47 H 2.690439 4.478824 4.404010 9.460802 5.598121 48 H 3.434696 5.702677 5.405192 10.253513 6.532495 21 22 23 24 25 21 C 0.000000 22 C 1.384608 0.000000 23 C 2.410199 1.401957 0.000000 24 C 2.789489 2.427416 1.401016 0.000000 25 C 2.414908 2.789232 2.410093 1.385630 0.000000 26 C 8.017498 9.055676 9.007134 7.899470 6.691767 27 C 8.682278 9.587168 9.338641 8.116821 7.034804 28 C 10.065538 10.970492 10.697856 9.454686 8.397480 29 C 10.827795 11.832012 11.685919 10.498170 9.360149 30 C 10.310724 11.414650 11.431623 10.339019 9.112305 31 C 8.956624 10.084527 10.162887 9.122491 7.863817 32 H 7.878761 8.310933 8.020351 7.250985 6.760547 33 H 9.062667 10.016937 10.064647 9.159959 8.112150 34 H 5.088413 5.982849 5.827683 4.709683 3.514286 35 H 6.796504 8.065781 8.395312 7.541287 6.167634 36 H 2.929340 4.249077 5.270812 5.284767 4.288553 37 H 1.085066 2.132900 3.388596 3.874324 3.403172 38 H 2.146747 1.084613 2.158806 3.409738 3.873817 39 H 3.874226 3.410012 2.158042 1.084747 2.147974 40 H 3.396865 3.873480 3.393684 2.142529 1.084274 41 H 8.233802 9.024401 8.644296 7.369546 6.388259 42 H 11.905467 12.898620 12.723735 11.515576 10.399576 43 H 11.042132 12.197990 12.298113 11.251834 9.992818 44 H 7.061757 8.213266 8.520368 7.745119 6.515104 45 H 5.387153 6.481135 6.772859 6.053574 4.868297 46 H 6.448057 7.439549 7.323828 6.170925 4.937890 47 H 6.791638 7.952911 8.114389 7.154014 5.839066 48 H 7.835369 8.941226 8.945291 7.836007 6.551936 26 27 28 29 30 26 C 0.000000 27 C 1.395054 0.000000 28 C 2.408467 1.386022 0.000000 29 C 2.827183 2.429393 1.385695 0.000000 30 C 2.444275 2.786368 2.382031 1.390841 0.000000 31 C 1.396059 2.380446 2.723244 2.395712 1.385012 32 H 5.621793 5.606157 6.425235 7.188620 7.201601 33 H 3.133295 3.648810 4.055847 4.050960 3.581919 34 H 3.192416 3.610523 4.995120 5.875685 5.630585 35 H 2.763125 4.040678 4.998206 5.055315 4.102377 36 H 7.295514 8.304805 9.593347 10.026196 9.214157 37 H 8.322897 9.129014 10.498965 11.147272 10.505604 38 H 10.034133 10.611453 11.996665 12.828313 12.364556 39 H 8.121152 8.153148 9.436775 10.572959 10.556004 40 H 5.873125 6.098725 7.439356 8.451912 8.296680 41 H 2.146961 1.082870 2.148118 3.405073 3.869153 42 H 3.911124 3.405912 2.148281 1.084135 2.164095 43 H 3.411638 3.870260 3.379875 2.164129 1.084419 44 H 2.740914 3.989987 4.927923 4.983987 4.049351 45 H 3.459622 4.486156 5.710697 6.134253 5.430327 46 H 3.318800 3.648563 4.730844 5.437494 5.220912 47 H 4.004607 4.723272 5.636913 5.959684 5.406182 48 H 2.663606 3.188784 3.926192 4.235269 3.847549 31 32 33 34 35 31 C 0.000000 32 H 6.467476 0.000000 33 H 3.085585 4.162039 0.000000 34 H 4.429344 5.020902 4.958089 0.000000 35 H 2.830995 7.117856 4.767042 3.470639 0.000000 36 H 7.854228 8.741785 8.547558 5.204724 5.207820 37 H 9.128281 8.352019 9.249364 5.618855 6.808084 38 H 11.018580 9.070126 10.859412 7.007800 8.933268 39 H 9.416960 7.288987 9.427418 4.998787 8.080621 40 H 7.107565 6.394974 7.523420 2.726257 5.628939 41 H 3.369032 5.267287 4.211718 3.173016 4.520685 42 H 3.389589 7.969153 4.818325 6.930117 6.062312 43 H 2.135835 7.991208 4.090428 6.551157 4.574761 44 H 2.805138 5.153722 2.682752 3.636935 2.558798 45 H 4.103411 4.596628 3.789164 2.549061 3.023269 46 H 4.245292 7.400803 6.229425 2.638036 3.062207 47 H 4.427333 8.584501 6.815729 3.867686 2.513804 48 H 3.064526 7.872554 5.714917 3.736978 2.475402 36 37 38 39 40 36 H 0.000000 37 H 2.309458 0.000000 38 H 4.709091 2.457101 0.000000 39 H 6.298806 4.959032 4.305295 0.000000 40 H 4.760813 4.299924 4.958076 2.472493 0.000000 41 H 8.199037 8.791730 10.070920 7.303619 5.405907 42 H 11.089437 12.230635 13.900085 11.548913 9.471244 43 H 9.728778 11.153587 13.116312 11.521138 9.219330 44 H 6.031269 7.079004 9.021158 8.257783 6.075220 45 H 4.828175 5.497417 7.301750 6.622880 4.558310 46 H 5.798750 6.878170 8.463295 6.401987 4.062539 47 H 5.367127 6.969879 8.879915 7.577279 5.185642 48 H 6.698086 8.110469 9.929177 8.104876 5.716963 41 42 43 44 45 41 H 0.000000 42 H 4.290536 0.000000 43 H 4.953122 2.522017 0.000000 44 H 4.476303 5.983777 4.527853 0.000000 45 H 4.562304 7.193158 6.081688 1.772487 0.000000 46 H 3.486448 6.393059 6.056832 4.760866 4.400993 47 H 4.890090 6.874162 5.987023 4.905944 4.820718 48 H 3.551128 5.132420 4.545037 4.412774 4.735012 46 47 48 46 H 0.000000 47 H 1.775679 0.000000 48 H 1.775122 1.771212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302627 0.0728595 0.0657546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8539583594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000650 -0.001445 0.002494 Rot= 1.000000 0.000071 0.000012 -0.000016 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3160 1610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3131 1505. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75156418 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000017718 0.000040476 0.000034040 2 9 -0.000045121 0.000055471 -0.000023069 3 9 0.000044872 -0.000019389 -0.000026746 4 8 0.000072385 0.000029805 0.000119253 5 7 0.000094127 -0.000023025 0.000027041 6 7 0.000006998 -0.000034141 -0.000020125 7 7 0.000116007 -0.000004193 -0.000073528 8 7 -0.000134123 -0.000171131 0.000152684 9 7 0.000083137 -0.000006185 0.000019440 10 6 -0.000060467 0.000074706 0.000038006 11 6 -0.000045861 0.000127328 0.000018650 12 6 -0.000046242 0.000107468 0.000058775 13 6 0.000062972 0.000021456 -0.000124050 14 6 -0.000103144 -0.000102313 0.000082810 15 6 -0.000068881 -0.000037163 -0.000025886 16 6 -0.000158964 -0.000083074 0.000047996 17 6 -0.000047119 0.000010256 0.000000748 18 6 -0.000024239 0.000002162 -0.000094085 19 6 -0.000142943 -0.000013340 -0.000022194 20 6 -0.000014366 0.000001922 -0.000022928 21 6 -0.000021767 0.000004817 0.000058283 22 6 -0.000034355 0.000011241 0.000059948 23 6 0.000066382 0.000006061 -0.000032754 24 6 0.000030850 -0.000009339 -0.000031008 25 6 0.000042890 -0.000025183 -0.000035087 26 6 -0.000057131 0.000125082 -0.000064584 27 6 -0.000001798 -0.000000789 -0.000002266 28 6 -0.000012980 0.000013596 -0.000007604 29 6 -0.000033675 0.000014292 0.000025537 30 6 -0.000017114 0.000020616 0.000007475 31 6 0.000067315 -0.000135301 -0.000057644 32 1 -0.000003594 -0.000011195 -0.000005977 33 1 0.000018184 0.000024017 0.000023536 34 1 0.000394378 0.000014853 -0.000040957 35 1 0.000006224 -0.000076909 0.000038137 36 1 -0.000017479 0.000002760 -0.000008110 37 1 0.000013415 -0.000021419 0.000012875 38 1 -0.000014809 0.000002465 0.000000257 39 1 0.000001078 -0.000001888 -0.000017269 40 1 -0.000000736 -0.000011489 0.000024183 41 1 -0.000009960 0.000005009 -0.000015373 42 1 0.000003477 0.000002022 -0.000007690 43 1 0.000004709 0.000001374 0.000001633 44 1 0.000029463 0.000024215 -0.000009541 45 1 -0.000001686 0.000066905 -0.000066009 46 1 -0.000029427 -0.000030880 -0.000033054 47 1 0.000009290 0.000019580 0.000003427 48 1 -0.000002455 -0.000011610 0.000012808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394378 RMS 0.000062682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794596 RMS 0.000128272 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= -3.93D-06 DEPred=-4.79D-06 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 1.7838D-01 4.3129D-02 Trust test= 8.21D-01 RLast= 1.44D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00330 0.00580 0.00721 0.00813 Eigenvalues --- 0.01026 0.01175 0.01266 0.01515 0.01567 Eigenvalues --- 0.01717 0.01800 0.01823 0.02028 0.02070 Eigenvalues --- 0.02080 0.02138 0.02145 0.02156 0.02174 Eigenvalues --- 0.02183 0.02183 0.02205 0.02212 0.02218 Eigenvalues --- 0.02234 0.02236 0.02241 0.02251 0.02262 Eigenvalues --- 0.02265 0.02270 0.02372 0.02472 0.02507 Eigenvalues --- 0.02735 0.02894 0.04176 0.04468 0.05014 Eigenvalues --- 0.05393 0.05561 0.05622 0.05649 0.05904 Eigenvalues --- 0.06830 0.07383 0.08510 0.09564 0.12722 Eigenvalues --- 0.15682 0.15722 0.15895 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16010 0.16013 0.16023 0.16244 0.16832 Eigenvalues --- 0.18461 0.18802 0.20329 0.21815 0.22029 Eigenvalues --- 0.22294 0.22719 0.22927 0.23479 0.23585 Eigenvalues --- 0.23850 0.24071 0.24579 0.24874 0.24985 Eigenvalues --- 0.24998 0.25000 0.25097 0.25778 0.25839 Eigenvalues --- 0.26267 0.27460 0.29131 0.29347 0.30177 Eigenvalues --- 0.30413 0.32098 0.33455 0.34411 0.34423 Eigenvalues --- 0.34497 0.34548 0.34584 0.34758 0.35328 Eigenvalues --- 0.35399 0.35419 0.35452 0.35481 0.35495 Eigenvalues --- 0.35643 0.35785 0.35860 0.35907 0.36007 Eigenvalues --- 0.37299 0.38987 0.41133 0.41733 0.42460 Eigenvalues --- 0.42939 0.43165 0.45372 0.45548 0.46586 Eigenvalues --- 0.46735 0.46843 0.47017 0.47088 0.47609 Eigenvalues --- 0.47753 0.48116 0.48404 0.49874 0.52070 Eigenvalues --- 0.52668 0.53742 0.54475 0.56535 0.59642 Eigenvalues --- 0.63401 0.64505 1.26573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.05677222D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61051 0.17382 0.36710 -0.04641 2.94022 RFO-DIIS coefs: -0.97829 -0.70750 -0.50118 -0.85827 Iteration 1 RMS(Cart)= 0.00082660 RMS(Int)= 0.00000999 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27760 0.00006 -0.00007 -0.00002 -0.00009 3.27751 R2 3.23735 -0.00007 0.00004 -0.00007 -0.00003 3.23732 R3 2.55595 0.00004 0.00003 -0.00002 0.00001 2.55596 R4 2.53796 0.00006 0.00002 -0.00005 -0.00002 2.53793 R5 2.65014 0.00037 0.00016 -0.00008 0.00009 2.65023 R6 1.84805 -0.00012 -0.00002 0.00014 0.00012 1.84817 R7 2.54846 -0.00002 -0.00002 -0.00003 -0.00005 2.54841 R8 2.54044 0.00013 -0.00001 0.00005 0.00005 2.54048 R9 2.73003 0.00019 -0.00009 0.00011 0.00002 2.73006 R10 2.49599 0.00003 0.00001 0.00000 0.00001 2.49600 R11 2.56468 0.00000 -0.00005 0.00007 0.00002 2.56470 R12 2.49733 0.00005 -0.00003 0.00000 -0.00002 2.49730 R13 2.46509 0.00003 -0.00009 0.00015 0.00007 2.46516 R14 2.60329 -0.00002 -0.00010 0.00007 -0.00004 2.60325 R15 2.19671 0.00007 -0.00004 0.00006 0.00002 2.19673 R16 2.04452 -0.00001 -0.00001 0.00001 -0.00001 2.04451 R17 2.04312 -0.00002 0.00003 -0.00005 -0.00001 2.04311 R18 2.93315 0.00027 -0.00018 0.00029 0.00011 2.93325 R19 2.06206 -0.00001 0.00006 -0.00010 -0.00003 2.06203 R20 2.06239 -0.00008 0.00011 -0.00013 -0.00002 2.06237 R21 2.95398 0.00077 -0.00033 0.00053 0.00020 2.95418 R22 2.87854 0.00018 0.00004 0.00010 0.00014 2.87868 R23 2.89674 0.00008 0.00006 -0.00002 0.00004 2.89677 R24 2.84103 0.00025 -0.00035 0.00035 0.00000 2.84104 R25 2.06658 -0.00006 0.00010 -0.00013 -0.00003 2.06654 R26 2.06456 -0.00001 -0.00001 0.00001 0.00001 2.06456 R27 2.06534 -0.00002 0.00007 -0.00010 -0.00003 2.06531 R28 2.06505 -0.00002 -0.00006 0.00006 0.00000 2.06505 R29 2.59075 0.00002 0.00007 -0.00005 0.00002 2.59077 R30 2.04209 0.00000 -0.00003 0.00003 0.00000 2.04210 R31 2.77543 0.00004 -0.00001 0.00002 0.00000 2.77543 R32 2.69999 -0.00003 0.00013 -0.00018 -0.00005 2.69994 R33 2.65001 0.00008 -0.00013 0.00019 0.00006 2.65007 R34 2.64890 0.00006 -0.00020 0.00025 0.00005 2.64895 R35 2.61653 0.00000 0.00008 -0.00010 -0.00003 2.61650 R36 2.05048 -0.00001 0.00002 -0.00003 -0.00001 2.05047 R37 2.64931 0.00006 -0.00017 0.00024 0.00007 2.64938 R38 2.04962 0.00000 -0.00002 0.00002 0.00001 2.04963 R39 2.64754 0.00003 -0.00010 0.00013 0.00003 2.64757 R40 2.61846 -0.00002 0.00008 -0.00010 -0.00002 2.61844 R41 2.04987 0.00001 -0.00004 0.00005 0.00001 2.04989 R42 2.04898 -0.00002 0.00001 -0.00001 -0.00000 2.04898 R43 2.63627 0.00004 -0.00003 0.00003 0.00001 2.63628 R44 2.63817 0.00001 0.00001 -0.00000 0.00001 2.63818 R45 2.61920 0.00003 -0.00004 0.00007 0.00003 2.61923 R46 2.04633 -0.00002 -0.00003 0.00003 -0.00000 2.04633 R47 2.61858 0.00000 -0.00006 0.00008 0.00002 2.61860 R48 2.62831 -0.00003 0.00004 -0.00005 -0.00001 2.62830 R49 2.04872 0.00001 -0.00002 0.00003 0.00001 2.04873 R50 2.61729 -0.00001 -0.00001 -0.00001 -0.00001 2.61728 R51 2.04925 -0.00000 0.00001 -0.00001 -0.00000 2.04925 A1 1.56507 0.00006 -0.00023 0.00021 -0.00001 1.56506 A2 1.85184 0.00064 0.00100 -0.00065 0.00035 1.85219 A3 1.91396 -0.00004 0.00003 -0.00001 0.00002 1.91398 A4 2.11147 -0.00001 0.00010 -0.00001 0.00008 2.11155 A5 2.25710 0.00005 -0.00011 0.00004 -0.00008 2.25702 A6 1.78801 0.00002 -0.00010 0.00006 -0.00003 1.78798 A7 1.78480 -0.00004 -0.00007 0.00003 -0.00003 1.78477 A8 1.96015 0.00003 -0.00010 0.00002 -0.00007 1.96008 A9 2.00982 0.00005 0.00011 -0.00006 0.00004 2.00987 A10 2.12172 -0.00003 -0.00003 -0.00002 -0.00005 2.12167 A11 2.15161 -0.00002 -0.00007 0.00008 0.00001 2.15162 A12 1.92817 0.00002 0.00004 -0.00002 0.00000 1.92818 A13 2.14571 0.00001 0.00012 -0.00014 -0.00004 2.14567 A14 2.20925 -0.00003 -0.00010 0.00016 0.00004 2.20929 A15 1.96535 0.00014 0.00013 -0.00010 0.00003 1.96538 A16 1.89966 -0.00008 -0.00027 0.00026 -0.00000 1.89966 A17 1.85861 -0.00004 -0.00002 0.00013 0.00011 1.85872 A18 1.92962 -0.00001 -0.00006 0.00003 -0.00002 1.92960 A19 1.91264 -0.00003 0.00004 -0.00006 -0.00002 1.91263 A20 1.89552 0.00001 0.00018 -0.00027 -0.00009 1.89543 A21 1.91709 -0.00015 -0.00023 0.00023 -0.00001 1.91708 A22 1.92538 0.00037 -0.00004 0.00025 0.00019 1.92557 A23 1.87267 -0.00008 0.00041 -0.00024 0.00018 1.87285 A24 1.90747 0.00009 -0.00028 0.00028 -0.00001 1.90746 A25 1.91413 0.00005 0.00014 -0.00032 -0.00018 1.91395 A26 1.92690 -0.00028 0.00003 -0.00021 -0.00017 1.92673 A27 1.94549 -0.00010 0.00041 -0.00037 0.00001 1.94550 A28 1.92520 0.00079 -0.00050 0.00055 0.00004 1.92524 A29 1.88565 -0.00027 -0.00007 0.00008 0.00002 1.88567 A30 1.91120 -0.00041 -0.00028 0.00040 0.00008 1.91128 A31 1.90378 0.00014 0.00029 -0.00031 -0.00003 1.90375 A32 1.89146 -0.00017 0.00024 -0.00037 -0.00012 1.89134 A33 1.92326 0.00008 0.00007 -0.00005 0.00001 1.92327 A34 1.92652 -0.00004 0.00003 -0.00004 -0.00000 1.92652 A35 1.93063 0.00000 0.00003 -0.00002 -0.00001 1.93062 A36 1.89686 -0.00002 -0.00008 0.00009 0.00001 1.89687 A37 1.89618 -0.00003 -0.00003 0.00005 -0.00000 1.89618 A38 1.88953 0.00000 0.00003 -0.00003 -0.00001 1.88952 A39 1.98222 -0.00008 0.00030 -0.00020 0.00005 1.98227 A40 2.14426 -0.00034 0.00017 0.00007 0.00018 2.14444 A41 2.15644 0.00041 -0.00030 0.00013 -0.00022 2.15621 A42 1.92759 -0.00003 0.00016 -0.00015 -0.00000 1.92759 A43 2.10649 -0.00000 -0.00010 0.00005 -0.00005 2.10644 A44 2.24886 0.00003 -0.00006 0.00011 0.00006 2.24892 A45 1.98965 0.00003 -0.00008 0.00011 0.00003 1.98968 A46 2.08892 -0.00003 -0.00002 -0.00001 -0.00003 2.08889 A47 2.20455 0.00000 0.00010 -0.00010 -0.00000 2.20455 A48 2.11435 0.00005 0.00010 -0.00014 -0.00004 2.11431 A49 2.09352 -0.00005 0.00001 -0.00001 -0.00000 2.09352 A50 2.07532 -0.00000 -0.00011 0.00015 0.00004 2.07536 A51 2.10841 -0.00001 0.00007 -0.00009 -0.00002 2.10839 A52 2.09844 0.00003 -0.00010 0.00014 0.00003 2.09847 A53 2.07618 -0.00002 0.00004 -0.00005 -0.00001 2.07617 A54 2.09002 -0.00002 0.00009 -0.00013 -0.00004 2.08999 A55 2.09949 -0.00001 0.00008 -0.00010 -0.00002 2.09947 A56 2.09363 0.00002 -0.00017 0.00023 0.00005 2.09369 A57 2.09370 -0.00002 0.00009 -0.00015 -0.00005 2.09364 A58 2.09513 -0.00001 0.00011 -0.00013 -0.00002 2.09511 A59 2.09435 0.00003 -0.00020 0.00027 0.00007 2.09442 A60 2.08978 -0.00002 0.00014 -0.00018 -0.00004 2.08973 A61 2.09359 0.00002 -0.00017 0.00023 0.00006 2.09364 A62 2.09982 -0.00001 0.00003 -0.00005 -0.00002 2.09980 A63 2.10846 0.00001 0.00001 -0.00002 -0.00001 2.10844 A64 2.08322 0.00000 -0.00013 0.00019 0.00006 2.08327 A65 2.09148 -0.00002 0.00012 -0.00016 -0.00005 2.09143 A66 2.10011 -0.00002 0.00006 0.00001 0.00004 2.10015 A67 2.14006 0.00008 -0.00003 0.00005 -0.00001 2.14006 A68 2.04290 -0.00006 0.00003 -0.00005 -0.00003 2.04287 A69 2.09437 0.00003 -0.00002 0.00005 0.00002 2.09439 A70 2.08677 -0.00001 0.00007 -0.00010 -0.00004 2.08672 A71 2.10205 -0.00002 -0.00001 0.00005 0.00002 2.10208 A72 2.06981 0.00000 -0.00002 0.00004 0.00002 2.06983 A73 2.07631 0.00001 -0.00005 0.00006 0.00002 2.07633 A74 2.13706 -0.00001 0.00007 -0.00010 -0.00003 2.13703 A75 2.06239 -0.00000 -0.00006 0.00009 0.00003 2.06242 A76 2.10107 -0.00000 0.00004 -0.00006 -0.00002 2.10105 A77 2.11972 0.00000 0.00002 -0.00003 -0.00001 2.11972 A78 2.08257 0.00001 0.00004 -0.00007 -0.00003 2.08254 A79 2.11938 -0.00001 0.00001 -0.00001 -0.00001 2.11937 A80 2.08124 -0.00000 -0.00004 0.00008 0.00004 2.08127 A81 2.08243 0.00006 0.00004 -0.00008 -0.00005 2.08238 A82 2.05367 -0.00010 0.00001 -0.00001 0.00000 2.05367 A83 2.14708 0.00004 -0.00004 0.00009 0.00004 2.14713 A84 3.14055 0.00008 0.00025 0.00076 0.00101 3.14156 A85 3.14281 -0.00006 -0.00070 -0.00146 -0.00216 3.14064 D1 0.00176 -0.00001 -0.00045 -0.00026 -0.00071 0.00105 D2 3.11924 -0.00011 -0.00001 -0.00037 -0.00040 3.11884 D3 0.00660 -0.00002 0.00008 0.00050 0.00058 0.00718 D4 -3.11328 0.00002 0.00014 0.00028 0.00042 -3.11286 D5 1.27464 0.00002 0.00033 -0.00047 -0.00014 1.27450 D6 -0.82912 -0.00023 0.00087 -0.00112 -0.00025 -0.82936 D7 -2.92889 -0.00006 0.00061 -0.00086 -0.00025 -2.92914 D8 0.00287 -0.00000 0.00009 -0.00001 0.00007 0.00294 D9 3.10902 0.00002 0.00004 0.00058 0.00067 3.10969 D10 -0.00419 0.00003 0.00033 0.00020 0.00053 -0.00366 D11 -3.13471 0.00002 -0.00014 0.00003 -0.00013 -3.13484 D12 -3.10651 0.00001 0.00030 -0.00045 -0.00013 -3.10664 D13 0.04617 -0.00001 -0.00018 -0.00063 -0.00079 0.04538 D14 -1.56914 0.00002 0.00019 0.00027 0.00046 -1.56867 D15 2.56801 -0.00001 0.00038 0.00011 0.00048 2.56849 D16 0.52754 0.00004 0.00030 0.00022 0.00053 0.52807 D17 1.52931 0.00005 0.00019 0.00099 0.00119 1.53050 D18 -0.61673 0.00002 0.00038 0.00083 0.00120 -0.61552 D19 -2.65720 0.00007 0.00030 0.00094 0.00125 -2.65595 D20 -0.00072 -0.00003 -0.00048 -0.00019 -0.00066 -0.00138 D21 3.13265 0.00002 0.00017 0.00007 0.00024 3.13289 D22 -0.00168 0.00004 0.00067 0.00031 0.00097 -0.00071 D23 -3.13490 0.00000 0.00001 0.00005 0.00005 -3.13484 D24 0.00344 -0.00004 -0.00057 -0.00029 -0.00086 0.00258 D25 3.13346 -0.00003 -0.00006 -0.00011 -0.00017 3.13328 D26 -0.00967 0.00002 0.00069 -0.00007 0.00064 -0.00904 D27 -3.12696 0.00014 0.00030 0.00005 0.00032 -3.12664 D28 0.01509 -0.00004 -0.00065 0.00047 -0.00018 0.01491 D29 -3.13865 -0.00006 -0.00054 0.00026 -0.00028 -3.13894 D30 0.92554 -0.00018 0.00060 -0.00041 0.00019 0.92574 D31 3.04010 0.00024 0.00020 0.00022 0.00042 3.04052 D32 -1.12851 -0.00002 0.00015 -0.00006 0.00009 -1.12842 D33 3.05472 -0.00019 0.00031 -0.00012 0.00019 3.05491 D34 -1.11391 0.00023 -0.00009 0.00051 0.00042 -1.11349 D35 1.00067 -0.00003 -0.00014 0.00023 0.00009 1.00076 D36 -1.13968 -0.00020 0.00052 -0.00047 0.00005 -1.13963 D37 0.97487 0.00022 0.00012 0.00016 0.00028 0.97515 D38 3.08946 -0.00004 0.00007 -0.00012 -0.00005 3.08941 D39 -1.05378 0.00001 -0.00010 -0.00015 -0.00025 -1.05402 D40 1.07333 -0.00002 -0.00063 0.00050 -0.00012 1.07322 D41 3.13793 0.00007 -0.00064 0.00041 -0.00023 3.13770 D42 3.11989 -0.00009 0.00043 -0.00077 -0.00035 3.11954 D43 -1.03618 -0.00012 -0.00011 -0.00012 -0.00022 -1.03641 D44 1.02841 -0.00003 -0.00012 -0.00021 -0.00033 1.02808 D45 1.01309 -0.00003 0.00042 -0.00042 -0.00002 1.01307 D46 3.14019 -0.00006 -0.00012 0.00022 0.00011 3.14031 D47 -1.07840 0.00003 -0.00013 0.00014 0.00000 -1.07839 D48 -0.01303 0.00015 -0.00057 0.00019 -0.00037 -0.01340 D49 -3.13804 0.00012 -0.00025 -0.00029 -0.00055 -3.13858 D50 2.06853 -0.00006 -0.00053 0.00015 -0.00037 2.06816 D51 -1.05648 -0.00008 -0.00021 -0.00033 -0.00055 -1.05703 D52 -2.11183 -0.00010 -0.00077 0.00016 -0.00061 -2.11244 D53 1.04635 -0.00012 -0.00045 -0.00033 -0.00079 1.04556 D54 1.00472 0.00033 -0.00062 0.00055 -0.00006 1.00466 D55 3.09998 0.00033 -0.00064 0.00061 -0.00004 3.09994 D56 -1.09234 0.00031 -0.00059 0.00054 -0.00006 -1.09239 D57 -1.13047 -0.00033 -0.00001 -0.00017 -0.00017 -1.13064 D58 0.96479 -0.00033 -0.00003 -0.00012 -0.00015 0.96464 D59 3.05566 -0.00035 0.00002 -0.00019 -0.00017 3.05550 D60 3.08545 0.00003 -0.00027 0.00022 -0.00005 3.08540 D61 -1.10248 0.00003 -0.00029 0.00027 -0.00003 -1.10250 D62 0.98840 0.00001 -0.00024 0.00021 -0.00004 0.98835 D63 2.38397 -0.00008 -0.00045 0.00004 -0.00041 2.38356 D64 -0.78414 -0.00020 0.00003 -0.00009 -0.00006 -0.78421 D65 -1.75196 0.00004 -0.00054 0.00021 -0.00032 -1.75228 D66 1.36311 -0.00008 -0.00006 0.00008 0.00002 1.36314 D67 0.32295 -0.00012 -0.00024 -0.00015 -0.00039 0.32256 D68 -2.84517 -0.00024 0.00024 -0.00028 -0.00004 -2.84521 D69 -0.01347 0.00003 0.00030 -0.00066 -0.00036 -0.01383 D70 3.14122 0.00006 0.00018 -0.00043 -0.00025 3.14098 D71 3.10414 -0.00001 0.00022 -0.00041 -0.00019 3.10396 D72 -0.02435 0.00002 0.00010 -0.00018 -0.00007 -0.02442 D73 2.86422 0.00002 0.00018 -0.00023 -0.00005 2.86417 D74 -0.27739 0.00000 0.00012 -0.00016 -0.00005 -0.27744 D75 -0.29115 -0.00001 0.00030 -0.00047 -0.00017 -0.29132 D76 2.85043 -0.00003 0.00024 -0.00040 -0.00016 2.85026 D77 3.13170 -0.00002 -0.00006 0.00009 0.00002 3.13172 D78 -0.02905 -0.00001 -0.00012 0.00019 0.00007 -0.02898 D79 -0.00988 0.00000 -0.00000 0.00002 0.00002 -0.00986 D80 3.11256 0.00001 -0.00006 0.00012 0.00006 3.11262 D81 -3.13485 0.00002 0.00009 -0.00013 -0.00003 -3.13488 D82 -0.00200 0.00001 0.00018 -0.00025 -0.00007 -0.00207 D83 0.00673 -0.00000 0.00003 -0.00006 -0.00003 0.00670 D84 3.13958 -0.00001 0.00011 -0.00018 -0.00007 3.13951 D85 0.00635 -0.00000 -0.00003 0.00002 -0.00002 0.00633 D86 3.13819 0.00001 -0.00004 0.00009 0.00004 3.13823 D87 -3.11633 -0.00001 0.00002 -0.00008 -0.00006 -3.11639 D88 0.01551 -0.00000 0.00001 -0.00001 0.00000 0.01551 D89 3.13818 0.00001 0.00002 0.00006 0.00009 3.13827 D90 0.00043 0.00000 0.00006 -0.00003 0.00003 0.00046 D91 0.00631 0.00000 0.00003 -0.00000 0.00003 0.00633 D92 -3.13144 -0.00001 0.00007 -0.00010 -0.00003 -3.13148 D93 -3.14128 -0.00001 0.00001 -0.00010 -0.00010 -3.14137 D94 0.00392 -0.00000 -0.00005 0.00001 -0.00004 0.00388 D95 -0.00353 -0.00000 -0.00003 -0.00001 -0.00004 -0.00357 D96 -3.14152 0.00000 -0.00009 0.00010 0.00002 -3.14150 D97 -0.00011 0.00000 -0.00002 0.00005 0.00004 -0.00007 D98 -3.13292 0.00001 -0.00008 0.00017 0.00008 -3.13284 D99 3.13786 -0.00001 0.00003 -0.00006 -0.00002 3.13784 D100 0.00505 0.00000 -0.00004 0.00006 0.00002 0.00507 D101 -3.12570 -0.00001 0.00008 -0.00013 -0.00006 -3.12576 D102 0.01587 -0.00001 -0.00004 0.00001 -0.00002 0.01585 D103 0.00020 0.00001 -0.00021 0.00033 0.00011 0.00031 D104 -3.14141 0.00001 -0.00034 0.00047 0.00015 -3.14126 D105 -0.01359 0.00002 -0.00038 0.00044 0.00006 -0.01353 D106 3.12592 0.00000 0.00006 -0.00001 0.00003 3.12595 D107 -3.13911 0.00000 -0.00010 -0.00003 -0.00012 -3.13923 D108 0.00040 -0.00002 0.00034 -0.00048 -0.00014 0.00026 D109 3.14068 0.00000 0.00007 -0.00008 -0.00001 3.14067 D110 -0.00054 -0.00000 -0.00004 0.00002 -0.00002 -0.00056 D111 -0.00090 -0.00000 0.00016 -0.00022 -0.00005 -0.00094 D112 3.14108 -0.00000 0.00006 -0.00012 -0.00006 3.14102 D113 -3.14095 -0.00001 0.00008 -0.00014 -0.00006 -3.14101 D114 0.00075 -0.00000 -0.00005 0.00004 -0.00000 0.00074 D115 0.00026 -0.00000 0.00018 -0.00024 -0.00005 0.00021 D116 -3.14123 -0.00000 0.00005 -0.00005 0.00001 -3.14122 D117 0.00034 -0.00000 -0.00007 0.00009 0.00002 0.00036 D118 -3.14055 0.00000 -0.00005 0.00011 0.00006 -3.14049 D119 -3.14136 -0.00000 0.00005 -0.00009 -0.00003 -3.14140 D120 0.00094 -0.00000 0.00007 -0.00008 -0.00000 0.00093 D121 3.13886 -0.00001 0.00023 -0.00017 0.00005 3.13891 D122 -0.00068 0.00001 -0.00020 0.00027 0.00007 -0.00061 D123 -0.00342 -0.00001 0.00021 -0.00019 0.00002 -0.00340 D124 3.14022 0.00001 -0.00022 0.00026 0.00004 3.14026 Item Value Threshold Converged? Maximum Force 0.000795 0.000002 NO RMS Force 0.000128 0.000001 NO Maximum Displacement 0.003460 0.000006 NO RMS Displacement 0.000827 0.000004 NO Predicted change in Energy=-1.371275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979451 7.942004 6.680715 2 9 0 -1.992547 10.825604 2.809606 3 9 0 2.381731 9.367488 -0.036501 4 8 0 1.068177 8.407048 4.472005 5 7 0 1.119317 11.177822 5.103182 6 7 0 2.122702 10.896403 5.959125 7 7 0 2.715382 12.580497 4.572347 8 7 0 -0.496145 7.382067 6.482453 9 7 0 3.788257 4.277558 11.977071 10 6 0 3.053293 11.762833 5.601513 11 6 0 1.489662 12.178462 4.285328 12 6 0 -0.109385 10.418187 5.122064 13 6 0 -0.062536 9.184218 4.181594 14 6 0 -1.364797 8.340458 4.371471 15 6 0 -1.384862 7.122527 3.440858 16 6 0 -1.487260 7.883882 5.798633 17 6 0 -2.193682 7.249374 8.036294 18 6 0 -0.870049 7.024131 7.759092 19 6 0 2.997761 4.743961 11.263704 20 6 0 0.123222 6.443726 8.672116 21 6 0 -0.114533 6.372922 10.052358 22 6 0 0.821865 5.813740 10.905339 23 6 0 2.026619 5.318196 10.387089 24 6 0 2.279585 5.390378 9.010975 25 6 0 1.333396 5.948797 8.166679 26 6 0 0.064427 9.646366 2.735620 27 6 0 1.178997 9.288281 1.976872 28 6 0 1.296558 9.728190 0.667764 29 6 0 0.337720 10.524483 0.062189 30 6 0 -0.778996 10.888746 0.806957 31 6 0 -0.894698 10.448930 2.115167 32 1 0 4.008391 11.809218 6.107642 33 1 0 0.843120 12.579852 3.517351 34 1 0 0.880132 7.960901 5.321766 35 1 0 -2.220245 8.981205 4.140077 36 1 0 -2.743651 7.030947 8.940500 37 1 0 -1.032244 6.773887 10.469958 38 1 0 0.630744 5.766056 11.971918 39 1 0 3.211935 5.006661 8.610758 40 1 0 1.524054 5.998067 7.100438 41 1 0 1.948021 8.666360 2.417806 42 1 0 0.463529 10.849378 -0.964444 43 1 0 -1.561976 11.509406 0.385429 44 1 0 -0.935245 11.076993 4.848928 45 1 0 -0.253681 10.087806 6.152158 46 1 0 -0.505893 6.498230 3.617686 47 1 0 -2.281396 6.523036 3.617791 48 1 0 -1.384690 7.437730 2.394526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926928 0.000000 3 F 8.711789 5.418555 0.000000 4 O 4.634432 4.240403 4.793172 0.000000 5 N 5.455183 3.881783 5.593508 2.842215 0.000000 6 N 5.939792 5.182640 6.192916 3.085521 1.348561 7 N 7.641463 5.324613 5.628163 4.487876 2.190139 8 N 2.553360 5.252330 7.397353 2.745831 4.349696 9 N 9.342453 12.662426 13.122942 8.987633 10.098873 10 C 7.222009 5.842401 6.162457 4.059282 2.081066 11 C 6.607452 4.016685 5.232166 3.799482 1.344366 12 C 4.098555 3.009942 5.824123 2.419485 1.444683 13 C 4.036966 2.881222 4.878560 1.402442 2.494104 14 C 2.845783 3.001574 5.875498 2.435960 3.841465 15 C 3.702827 3.805331 5.596347 2.954768 5.047737 16 C 1.734382 4.224136 7.156743 2.926415 4.257691 17 C 1.713115 6.336256 9.517921 4.968308 5.917078 18 C 2.540662 6.341026 8.765653 4.058832 5.316444 19 C 8.182807 11.548218 12.225020 7.954161 9.103579 20 C 3.979584 7.618816 9.459876 4.731649 6.011752 21 C 4.694438 8.706938 10.815906 6.056138 7.007410 22 C 6.068522 9.928776 11.609744 6.940728 7.907394 23 C 6.758869 10.193306 11.188123 6.741501 7.942172 24 C 6.292723 9.287075 9.883555 5.583015 7.078953 25 C 4.978113 7.971410 8.948665 4.445667 6.064119 26 C 5.266290 2.372176 3.623856 2.357638 3.010564 27 C 6.421160 3.621533 2.346596 2.648498 3.653456 28 C 7.591462 4.075539 1.343017 4.033587 4.669666 29 C 7.840772 3.615124 2.350821 4.946066 5.142893 30 C 6.930103 2.342498 3.607748 4.796191 4.705816 31 C 5.610268 1.352554 4.066224 3.684677 3.676380 32 H 8.007103 6.917789 6.808712 4.784865 3.123196 33 H 6.791801 3.408709 5.031547 4.286527 2.134674 34 H 4.091881 4.771767 5.739713 0.978009 3.233197 35 H 2.848013 2.285565 6.226652 3.354631 4.111613 36 H 2.447908 7.249237 10.597901 6.032506 6.844275 37 H 4.417519 8.718921 11.347584 6.561587 7.268159 38 H 6.764990 10.790211 12.658530 7.963346 8.758165 39 H 7.118607 9.726258 9.720140 5.769541 7.400362 40 H 4.923069 7.354103 7.938798 3.594395 5.566210 41 H 6.555690 4.510424 2.589075 2.249689 3.769009 42 H 8.874424 4.502925 2.595492 5.990455 6.111793 43 H 7.373345 2.555310 4.507623 5.765625 5.436586 44 H 4.166819 2.310826 6.147532 3.359222 2.072688 45 H 3.509083 3.839356 6.764891 2.719406 2.042941 46 H 4.193462 4.646429 5.470292 2.617468 5.171709 47 H 3.447065 4.387333 6.571873 3.936854 5.953005 48 H 4.600976 3.466911 4.880552 3.357388 5.253109 6 7 8 9 10 6 N 0.000000 7 N 2.260662 0.000000 8 N 4.413931 6.402037 0.000000 9 N 9.099388 11.176752 7.627903 0.000000 10 C 1.320828 1.357181 5.706634 9.859881 0.000000 11 C 2.201365 1.321515 5.637037 11.263691 2.085673 12 C 2.431373 3.599595 3.349368 9.994502 3.469939 13 C 3.296432 4.405023 2.954610 9.983656 4.286470 14 C 4.606099 5.887796 2.475745 10.045211 5.722340 15 C 5.734703 6.919661 3.179383 10.378918 6.774813 16 C 4.704558 6.420605 1.304507 8.888743 5.975093 17 C 6.020517 8.032354 2.305138 7.755321 7.336908 18 C 5.214493 7.340563 1.377581 6.858195 6.519437 19 C 8.170485 10.308505 6.482850 1.162458 9.018207 20 C 5.584315 7.822235 2.461447 5.389573 6.804911 21 C 6.497819 8.750595 3.729373 4.829787 7.674391 22 C 7.210456 9.459449 4.874291 3.508269 8.276566 23 C 7.122675 9.328807 5.086264 2.591204 8.092536 24 C 6.297199 8.461036 4.250285 3.508873 7.268510 25 C 5.474952 7.668673 2.870208 4.830991 6.583398 26 C 4.023689 4.360075 4.413620 11.317925 4.650387 27 C 4.397155 4.464936 5.171074 11.485624 4.772255 28 C 5.481400 5.039295 6.521402 12.799156 5.618521 29 C 6.172385 5.497453 7.196520 13.888653 6.292214 30 C 5.913100 5.408407 6.677429 13.760053 6.199858 31 C 4.907234 4.859423 5.351419 12.540855 5.428406 32 H 2.100265 2.150320 6.327005 9.551155 1.081911 33 H 3.230107 2.149042 6.132082 12.213468 3.145810 34 H 3.250750 5.026970 1.891133 8.143543 4.388117 35 H 5.083119 6.123901 3.319110 10.938230 6.138685 36 H 6.892876 8.926327 3.349114 7.711533 8.194153 37 H 6.877240 9.085330 4.069088 5.633851 8.079786 38 H 8.043636 10.273070 5.832289 3.490780 9.078113 39 H 6.550317 8.597576 4.891021 3.492249 7.397741 40 H 5.065044 7.151146 2.525581 5.645203 6.149624 41 H 4.188621 4.533360 4.913726 10.678370 4.576654 42 H 7.119753 6.222835 8.270399 14.890448 7.117098 43 H 6.709598 6.080568 7.439397 14.672791 6.969395 44 H 3.258249 3.957790 4.063704 10.924935 4.116454 45 H 2.517595 4.186245 2.736587 9.166562 3.747666 46 H 5.633451 6.948522 2.998025 9.656626 6.657283 47 H 6.633571 7.910234 3.483008 10.571681 7.736248 48 H 6.080344 6.928315 4.183750 11.338926 6.977605 11 12 13 14 15 11 C 0.000000 12 C 2.521040 0.000000 13 C 3.374252 1.552211 0.000000 14 C 4.783892 2.540946 1.563287 0.000000 15 C 5.876946 3.913396 2.558868 1.532906 0.000000 16 C 5.440181 2.962935 2.517048 1.503413 2.479768 17 C 7.206433 4.783138 4.810833 3.912600 4.667795 18 C 6.648488 4.364876 4.256354 3.667897 4.349926 19 C 10.307468 8.920254 8.901550 8.914571 9.276954 20 C 7.348351 5.334165 5.263990 4.930247 5.486451 21 C 8.338846 6.377460 6.509375 6.140589 6.774036 22 C 9.207615 7.450800 7.573047 7.338748 7.893100 23 C 9.196905 7.634980 7.603872 7.538132 7.946316 24 C 8.308658 6.790410 6.572798 6.596172 6.888738 25 C 7.341527 5.597029 5.319537 5.234872 5.576732 26 C 3.293083 2.514166 1.523331 2.534577 2.994589 27 C 3.711958 3.581738 2.532396 3.619856 3.661573 28 C 4.373545 4.721605 3.806579 4.767185 4.655056 29 C 4.679478 5.080702 4.350403 5.122347 5.094703 30 C 4.348476 4.392033 3.847974 4.420712 4.635614 31 C 3.658696 3.107908 2.561661 3.123709 3.614232 32 H 3.130682 4.456727 5.212748 6.627046 7.626532 33 H 1.081166 2.855725 3.576558 4.855603 5.895096 34 H 4.385607 2.656554 1.919667 2.467150 3.061190 35 H 4.899689 2.735862 2.167635 1.093568 2.154405 36 H 8.129482 5.743971 5.871298 4.948948 5.665753 37 H 8.591803 6.537015 6.803937 6.305258 7.046569 38 H 10.046907 8.313279 8.535433 8.269010 8.870268 39 H 8.550455 7.244775 6.913149 7.073346 7.234313 40 H 6.791414 5.110728 4.603094 4.612972 4.808193 41 H 4.004072 3.822934 2.724236 3.859764 3.812895 42 H 5.511762 6.128600 5.434262 6.173285 6.059097 43 H 4.996933 5.073114 4.697413 5.096042 5.348993 44 H 2.722324 1.091180 2.188505 2.810890 4.221684 45 H 3.300778 1.091360 2.176266 2.731053 4.174159 46 H 6.057476 4.217396 2.780123 2.167882 1.092520 47 H 6.830104 4.706662 3.510428 2.170533 1.092917 48 H 5.857608 4.236624 2.826999 2.173391 1.092779 16 17 18 19 20 16 C 0.000000 17 C 2.430793 0.000000 18 C 2.227896 1.370977 0.000000 19 C 7.735730 6.606387 5.695739 0.000000 20 C 3.595081 2.534044 1.468697 4.227116 0.000000 21 C 4.718215 3.025813 2.500789 3.715811 1.402358 22 C 5.974612 4.402952 3.771802 2.450995 2.423277 23 C 6.323292 5.202560 4.266998 1.428746 2.798370 24 C 5.543088 4.941253 3.762520 2.451208 2.423689 25 C 4.160324 3.761486 2.485486 3.716626 1.401764 26 C 3.859550 6.240334 5.743224 10.264806 6.745542 27 C 4.866942 7.228326 6.539039 10.497809 7.350676 28 C 6.121841 8.521827 7.892595 11.832606 8.731213 29 C 6.573440 8.984469 8.541281 12.882709 9.530447 30 C 5.869214 8.216427 7.954603 12.702985 9.079258 31 C 4.527530 6.854507 6.601798 11.462706 7.750574 32 H 6.760616 7.935842 7.030187 8.804783 7.103490 33 H 5.717260 7.619515 7.196760 11.227184 8.046235 34 H 2.416171 4.162123 3.143443 7.080938 3.754941 35 H 2.119479 4.263854 4.330177 9.794278 5.698246 36 H 3.489605 1.080632 2.214984 6.602378 2.938676 37 H 4.822904 2.738202 2.727219 4.581656 2.162485 38 H 6.861529 5.066236 4.645755 2.673765 3.406686 39 H 6.186185 5.880515 4.632291 2.674510 3.407209 40 H 3.784046 4.032759 2.686701 4.591010 2.152002 41 H 4.882973 7.122426 6.258416 9.733297 6.883777 42 H 7.637994 10.051571 9.618265 13.900577 10.601362 43 H 6.515580 8.779673 8.658369 13.597769 9.857494 44 H 3.376776 5.137473 4.989889 9.834896 6.099531 45 H 2.550290 3.920494 3.514008 8.078147 4.446523 46 H 2.763991 4.789253 4.190516 8.591545 5.093723 47 H 2.690470 4.478664 4.403791 9.460158 5.597739 48 H 3.434752 5.702586 5.405043 10.253028 6.532226 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410192 1.401991 0.000000 24 C 2.789564 2.427508 1.401032 0.000000 25 C 2.414988 2.789294 2.410070 1.385620 0.000000 26 C 8.017612 9.055773 9.007121 7.899395 6.691688 27 C 8.682512 9.587361 9.338725 8.116868 7.034891 28 C 10.065764 10.970697 10.697959 9.454741 8.397553 29 C 10.827902 11.832134 11.685947 10.498126 9.360076 30 C 10.310752 11.414717 11.431598 10.338901 9.112124 31 C 8.956646 10.084577 10.162835 9.122345 7.863612 32 H 7.881154 8.313699 8.023369 7.253938 6.763118 33 H 9.063631 10.018138 10.066063 9.161434 8.113416 34 H 5.088177 5.982473 5.827163 4.709174 3.513907 35 H 6.796486 8.065732 8.395156 7.541097 6.167445 36 H 2.929418 4.249128 5.270827 5.284821 4.288608 37 H 1.085060 2.132875 3.388591 3.874395 3.403251 38 H 2.146727 1.084616 2.158872 3.409837 3.873882 39 H 3.874309 3.410119 2.158097 1.084754 2.147961 40 H 3.396956 3.873540 3.393652 2.142490 1.084272 41 H 8.234098 9.024626 8.644411 7.369658 6.388462 42 H 11.905576 12.898752 12.723778 11.515543 10.399508 43 H 11.042104 12.198025 12.298061 11.251672 9.992567 44 H 7.062402 8.213974 8.521010 7.745666 6.515565 45 H 5.388069 6.482065 6.773743 6.054428 4.869138 46 H 6.447780 7.439177 7.323313 6.170396 4.937428 47 H 6.791280 7.952464 8.113818 7.153454 5.838566 48 H 7.835146 8.940927 8.944860 7.835558 6.551539 26 27 28 29 30 26 C 0.000000 27 C 1.395060 0.000000 28 C 2.408500 1.386039 0.000000 29 C 2.827192 2.429394 1.385703 0.000000 30 C 2.444302 2.786383 2.382056 1.390835 0.000000 31 C 1.396063 2.380429 2.723241 2.395679 1.385005 32 H 5.621683 5.605699 6.424718 7.188315 7.201640 33 H 3.134136 3.649703 4.056813 4.051927 3.582923 34 H 3.192854 3.611034 4.995643 5.876164 5.631028 35 H 2.763089 4.040866 4.998284 5.055102 4.101902 36 H 7.295632 8.305109 9.593569 10.026168 9.213957 37 H 8.323088 9.129308 10.499249 11.147440 10.505703 38 H 10.034277 10.611672 11.996904 12.828489 12.364695 39 H 8.121016 8.153131 9.436771 10.572866 10.555840 40 H 5.873008 6.098811 7.439413 8.451791 8.296426 41 H 2.146939 1.082870 2.148147 3.405088 3.869168 42 H 3.911138 3.405916 2.148279 1.084141 2.164089 43 H 3.411672 3.870274 3.379891 2.164117 1.084418 44 H 2.740822 3.989764 4.927712 4.983832 4.049368 45 H 3.459594 4.486070 5.710617 6.134180 5.430344 46 H 3.318744 3.649042 4.731121 5.437274 5.220288 47 H 4.004535 4.723718 5.637147 5.959333 5.405314 48 H 2.663523 3.189273 3.926449 4.234918 3.846654 31 32 33 34 35 31 C 0.000000 32 H 6.467652 0.000000 33 H 3.086578 4.162022 0.000000 34 H 4.429739 5.021269 4.959031 0.000000 35 H 2.830468 7.117926 4.766786 3.471274 0.000000 36 H 7.854070 8.743399 8.547855 5.204984 5.207833 37 H 9.128384 8.354182 9.250133 5.618725 6.808156 38 H 11.018703 9.072928 10.860600 7.007429 8.933255 39 H 9.416763 7.292099 9.429067 4.998230 8.080381 40 H 7.107283 6.397425 7.524764 2.725991 5.628732 41 H 3.369005 5.266647 4.212508 3.173490 4.521038 42 H 3.389564 7.968799 4.819245 6.930605 6.062083 43 H 2.135852 7.991408 4.091366 6.551580 4.574112 44 H 2.805274 5.153645 2.682213 3.637196 2.558519 45 H 4.103488 4.596792 3.788862 2.549276 3.023311 46 H 4.244615 7.401704 6.230251 2.639007 3.062199 47 H 4.426449 8.585133 6.815990 3.868624 2.513786 48 H 3.063569 7.872894 5.715356 3.737895 2.475362 36 37 38 39 40 36 H 0.000000 37 H 2.309597 0.000000 38 H 4.709139 2.457058 0.000000 39 H 6.298847 4.959110 4.305418 0.000000 40 H 4.760879 4.300025 4.958139 2.472427 0.000000 41 H 8.199506 8.792075 10.071148 7.303665 5.406161 42 H 11.089379 12.230802 13.900273 11.548834 9.471127 43 H 9.728422 11.153631 13.116433 11.520935 9.218990 44 H 6.031731 7.079696 9.021937 8.258292 6.075601 45 H 4.828995 5.498329 7.302694 6.623688 4.559116 46 H 5.798595 6.877984 8.462932 6.401390 4.062070 47 H 5.366832 6.969613 8.879472 7.576661 5.185159 48 H 6.697912 8.110334 9.928893 8.104357 5.716558 41 42 43 44 45 41 H 0.000000 42 H 4.290560 0.000000 43 H 4.953135 2.521996 0.000000 44 H 4.476017 5.983617 4.527979 0.000000 45 H 4.562169 7.193081 6.081755 1.772407 0.000000 46 H 3.487433 6.392822 6.055962 4.760816 4.401388 47 H 4.890989 6.873771 5.985785 4.905746 4.821020 48 H 3.552047 5.132049 4.543836 4.412519 4.735175 46 47 48 46 H 0.000000 47 H 1.775677 0.000000 48 H 1.775124 1.771193 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302324 0.0728549 0.0657529 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7915719373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000660 0.000110 0.000001 Rot= 1.000000 -0.000000 -0.000008 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1331 708. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75156536 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000039018 -0.000011449 0.000006622 2 9 -0.000044844 0.000073835 -0.000028011 3 9 0.000050191 -0.000021080 -0.000030010 4 8 0.000045636 0.000027999 0.000108023 5 7 0.000048133 0.000012432 0.000025175 6 7 -0.000004889 0.000021853 0.000019495 7 7 0.000068596 0.000075342 0.000028324 8 7 -0.000180576 -0.000203970 0.000145034 9 7 0.000012124 -0.000065742 0.000031194 10 6 0.000006926 -0.000018520 -0.000042325 11 6 -0.000022965 0.000038423 -0.000037766 12 6 -0.000038191 0.000065505 0.000049549 13 6 0.000032814 0.000033852 -0.000109188 14 6 -0.000079107 -0.000088409 0.000104421 15 6 -0.000052866 -0.000025523 -0.000012711 16 6 -0.000057065 -0.000044102 0.000036583 17 6 -0.000035611 0.000039003 0.000022922 18 6 -0.000025505 -0.000011789 -0.000082539 19 6 0.000002748 0.000099146 -0.000048997 20 6 -0.000013860 -0.000002558 -0.000010892 21 6 -0.000011101 0.000008866 0.000030026 22 6 -0.000015350 -0.000006353 0.000033306 23 6 -0.000008942 -0.000039076 0.000000157 24 6 0.000025072 -0.000019660 -0.000012544 25 6 0.000022836 -0.000010699 -0.000021997 26 6 -0.000034592 0.000085335 -0.000053421 27 6 -0.000002276 0.000001213 0.000002917 28 6 -0.000029192 0.000017579 0.000011426 29 6 -0.000021912 0.000008570 0.000013328 30 6 -0.000011861 0.000015375 0.000007931 31 6 0.000064457 -0.000128702 -0.000033854 32 1 -0.000002348 -0.000004816 -0.000003431 33 1 0.000015815 0.000027318 0.000019003 34 1 0.000347220 0.000061050 -0.000111191 35 1 0.000009605 -0.000070629 0.000025819 36 1 -0.000010113 0.000010524 -0.000003247 37 1 0.000010082 -0.000015245 0.000008259 38 1 -0.000008839 -0.000001466 -0.000001768 39 1 -0.000002918 -0.000003439 -0.000009218 40 1 -0.000006332 -0.000005491 0.000022588 41 1 -0.000004550 0.000004320 -0.000015403 42 1 0.000003415 0.000001823 -0.000004398 43 1 0.000003447 0.000001076 0.000004351 44 1 0.000023546 0.000035712 -0.000019616 45 1 0.000003470 0.000060897 -0.000053706 46 1 -0.000030350 -0.000029625 -0.000031183 47 1 0.000001076 0.000012582 0.000006407 48 1 -0.000002034 -0.000011289 0.000014557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347220 RMS 0.000054677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780414 RMS 0.000121363 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.17D-06 DEPred=-1.37D-06 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-03 DXNew= 1.7838D-01 1.3669D-02 Trust test= 8.56D-01 RLast= 4.56D-03 DXMaxT set to 1.06D-01 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00329 0.00568 0.00710 0.00816 Eigenvalues --- 0.00947 0.01167 0.01249 0.01515 0.01567 Eigenvalues --- 0.01745 0.01802 0.01969 0.02069 0.02077 Eigenvalues --- 0.02114 0.02144 0.02149 0.02171 0.02183 Eigenvalues --- 0.02183 0.02199 0.02213 0.02215 0.02218 Eigenvalues --- 0.02235 0.02239 0.02249 0.02255 0.02265 Eigenvalues --- 0.02269 0.02320 0.02432 0.02479 0.02509 Eigenvalues --- 0.02876 0.04176 0.04392 0.05013 0.05092 Eigenvalues --- 0.05412 0.05575 0.05627 0.05905 0.06259 Eigenvalues --- 0.06967 0.07410 0.08453 0.09571 0.12725 Eigenvalues --- 0.15563 0.15697 0.15851 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16008 0.16017 0.16033 0.16229 0.16870 Eigenvalues --- 0.18535 0.18820 0.20800 0.21846 0.22026 Eigenvalues --- 0.22245 0.22724 0.22904 0.23405 0.23594 Eigenvalues --- 0.23799 0.24009 0.24576 0.24912 0.24983 Eigenvalues --- 0.25000 0.25002 0.25152 0.25644 0.25817 Eigenvalues --- 0.26143 0.27290 0.29158 0.29404 0.29917 Eigenvalues --- 0.30454 0.32174 0.33480 0.34351 0.34432 Eigenvalues --- 0.34504 0.34549 0.34584 0.34761 0.35328 Eigenvalues --- 0.35410 0.35420 0.35453 0.35481 0.35494 Eigenvalues --- 0.35648 0.35792 0.35863 0.35913 0.36022 Eigenvalues --- 0.37738 0.39037 0.41045 0.41729 0.42452 Eigenvalues --- 0.42931 0.43140 0.45394 0.45550 0.46392 Eigenvalues --- 0.46718 0.46780 0.46988 0.47112 0.47614 Eigenvalues --- 0.47749 0.48112 0.48371 0.49873 0.52335 Eigenvalues --- 0.52496 0.53699 0.54408 0.56442 0.59534 Eigenvalues --- 0.63391 0.64102 1.26445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.81606981D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97419 0.00442 0.01611 0.12496 -0.05605 RFO-DIIS coefs: 2.92590 -0.94102 -0.70121 -0.51588 -0.83142 Iteration 1 RMS(Cart)= 0.00065059 RMS(Int)= 0.00000979 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27751 0.00007 -0.00011 0.00004 -0.00007 3.27744 R2 3.23732 -0.00006 0.00006 -0.00009 -0.00004 3.23728 R3 2.55596 0.00004 0.00005 -0.00004 0.00001 2.55597 R4 2.53793 0.00006 -0.00006 0.00002 -0.00004 2.53789 R5 2.65023 0.00027 -0.00004 0.00009 0.00005 2.65028 R6 1.84817 -0.00019 0.00003 0.00003 0.00006 1.84823 R7 2.54841 0.00000 -0.00003 -0.00004 -0.00007 2.54834 R8 2.54048 0.00011 0.00003 0.00004 0.00007 2.54056 R9 2.73006 0.00017 -0.00014 0.00017 0.00003 2.73008 R10 2.49600 0.00002 0.00002 -0.00001 0.00000 2.49601 R11 2.56470 -0.00001 -0.00005 0.00008 0.00003 2.56473 R12 2.49730 0.00006 -0.00007 0.00003 -0.00004 2.49726 R13 2.46516 0.00002 -0.00002 0.00010 0.00008 2.46524 R14 2.60325 0.00000 -0.00006 0.00002 -0.00004 2.60321 R15 2.19673 0.00005 -0.00004 0.00007 0.00003 2.19675 R16 2.04451 -0.00000 -0.00001 -0.00000 -0.00001 2.04450 R17 2.04311 -0.00001 0.00003 -0.00004 -0.00002 2.04309 R18 2.93325 0.00023 -0.00012 0.00027 0.00015 2.93340 R19 2.06203 0.00001 0.00005 -0.00010 -0.00005 2.06199 R20 2.06237 -0.00007 0.00007 -0.00010 -0.00003 2.06235 R21 2.95418 0.00070 -0.00019 0.00042 0.00022 2.95441 R22 2.87868 0.00013 0.00000 0.00016 0.00016 2.87884 R23 2.89677 0.00006 0.00002 0.00001 0.00003 2.89680 R24 2.84104 0.00026 -0.00013 0.00011 -0.00002 2.84101 R25 2.06654 -0.00005 0.00007 -0.00012 -0.00005 2.06649 R26 2.06456 -0.00001 -0.00000 0.00001 0.00001 2.06457 R27 2.06531 -0.00001 0.00004 -0.00007 -0.00004 2.06528 R28 2.06505 -0.00002 -0.00002 0.00002 -0.00000 2.06505 R29 2.59077 0.00001 0.00002 0.00001 0.00003 2.59080 R30 2.04210 0.00000 -0.00002 0.00002 0.00000 2.04210 R31 2.77543 0.00004 -0.00002 0.00004 0.00002 2.77546 R32 2.69994 -0.00001 0.00009 -0.00016 -0.00007 2.69987 R33 2.65007 0.00005 -0.00009 0.00016 0.00007 2.65014 R34 2.64895 0.00003 -0.00012 0.00018 0.00006 2.64901 R35 2.61650 0.00002 0.00002 -0.00004 -0.00002 2.61649 R36 2.05047 -0.00001 0.00002 -0.00004 -0.00002 2.05045 R37 2.64938 0.00004 -0.00010 0.00018 0.00008 2.64946 R38 2.04963 0.00000 -0.00000 0.00000 0.00000 2.04963 R39 2.64757 0.00001 -0.00007 0.00010 0.00003 2.64760 R40 2.61844 -0.00000 0.00004 -0.00005 -0.00001 2.61843 R41 2.04989 0.00000 -0.00001 0.00002 0.00001 2.04990 R42 2.04898 -0.00002 0.00001 -0.00002 -0.00001 2.04897 R43 2.63628 0.00003 -0.00004 0.00006 0.00002 2.63630 R44 2.63818 0.00001 0.00001 -0.00001 0.00000 2.63818 R45 2.61923 0.00001 -0.00000 0.00003 0.00003 2.61927 R46 2.04633 -0.00001 -0.00001 0.00002 0.00001 2.04633 R47 2.61860 -0.00001 -0.00004 0.00006 0.00003 2.61862 R48 2.62830 -0.00002 0.00003 -0.00005 -0.00002 2.62827 R49 2.04873 0.00001 -0.00002 0.00003 0.00002 2.04875 R50 2.61728 -0.00001 -0.00002 0.00001 -0.00001 2.61727 R51 2.04925 -0.00000 0.00001 -0.00002 -0.00001 2.04925 A1 1.56506 0.00007 -0.00007 0.00004 -0.00002 1.56504 A2 1.85219 0.00053 0.00028 0.00006 0.00034 1.85254 A3 1.91398 -0.00005 0.00000 0.00004 0.00004 1.91402 A4 2.11155 -0.00001 0.00014 -0.00012 0.00002 2.11157 A5 2.25702 0.00006 -0.00011 0.00009 -0.00003 2.25699 A6 1.78798 0.00003 -0.00003 -0.00003 -0.00006 1.78792 A7 1.78477 -0.00003 -0.00001 -0.00005 -0.00006 1.78471 A8 1.96008 0.00005 0.00001 -0.00012 -0.00011 1.95997 A9 2.00987 0.00003 0.00003 0.00005 0.00007 2.00994 A10 2.12167 -0.00002 -0.00000 -0.00006 -0.00007 2.12161 A11 2.15162 -0.00001 -0.00002 0.00001 -0.00001 2.15161 A12 1.92818 0.00001 0.00002 -0.00000 0.00000 1.92818 A13 2.14567 0.00002 0.00008 -0.00013 -0.00007 2.14560 A14 2.20929 -0.00003 -0.00004 0.00013 0.00007 2.20936 A15 1.96538 0.00014 0.00008 -0.00005 0.00002 1.96540 A16 1.89966 -0.00008 -0.00014 0.00016 0.00002 1.89968 A17 1.85872 -0.00005 0.00002 0.00009 0.00012 1.85884 A18 1.92960 -0.00001 -0.00011 0.00008 -0.00003 1.92956 A19 1.91263 -0.00002 0.00004 -0.00005 -0.00001 1.91261 A20 1.89543 0.00001 0.00011 -0.00024 -0.00012 1.89531 A21 1.91708 -0.00012 -0.00004 0.00007 0.00002 1.91710 A22 1.92557 0.00034 0.00000 0.00006 0.00004 1.92561 A23 1.87285 -0.00011 0.00015 -0.00002 0.00014 1.87299 A24 1.90746 0.00007 -0.00010 0.00012 0.00001 1.90748 A25 1.91395 0.00005 0.00005 -0.00022 -0.00017 1.91378 A26 1.92673 -0.00023 -0.00003 -0.00002 -0.00004 1.92669 A27 1.94550 -0.00010 0.00014 -0.00012 -0.00001 1.94549 A28 1.92524 0.00078 -0.00020 0.00012 -0.00009 1.92515 A29 1.88567 -0.00026 -0.00008 0.00017 0.00011 1.88578 A30 1.91128 -0.00041 -0.00013 0.00028 0.00010 1.91138 A31 1.90375 0.00014 0.00017 -0.00017 -0.00000 1.90374 A32 1.89134 -0.00015 0.00018 -0.00029 -0.00011 1.89123 A33 1.92327 0.00008 -0.00007 0.00012 0.00004 1.92332 A34 1.92652 -0.00003 0.00009 -0.00010 -0.00001 1.92651 A35 1.93062 0.00000 0.00003 -0.00005 -0.00003 1.93059 A36 1.89687 -0.00002 -0.00002 0.00003 0.00002 1.89689 A37 1.89618 -0.00003 -0.00004 0.00006 0.00001 1.89618 A38 1.88952 0.00000 0.00005 -0.00006 -0.00002 1.88950 A39 1.98227 -0.00010 0.00011 0.00001 0.00008 1.98235 A40 2.14444 -0.00037 0.00026 -0.00010 0.00010 2.14455 A41 2.15621 0.00046 -0.00021 0.00009 -0.00018 2.15603 A42 1.92759 -0.00004 0.00006 -0.00005 -0.00000 1.92759 A43 2.10644 0.00000 -0.00004 -0.00002 -0.00006 2.10638 A44 2.24892 0.00003 -0.00002 0.00007 0.00005 2.24897 A45 1.98968 0.00002 -0.00006 0.00012 0.00005 1.98973 A46 2.08889 -0.00002 0.00001 -0.00005 -0.00004 2.08885 A47 2.20455 -0.00000 0.00006 -0.00008 -0.00002 2.20453 A48 2.11431 0.00006 0.00003 -0.00006 -0.00003 2.11428 A49 2.09352 -0.00004 0.00003 -0.00004 -0.00001 2.09350 A50 2.07536 -0.00001 -0.00006 0.00010 0.00004 2.07540 A51 2.10839 -0.00000 0.00004 -0.00006 -0.00002 2.10836 A52 2.09847 0.00002 -0.00007 0.00010 0.00003 2.09850 A53 2.07617 -0.00001 0.00004 -0.00003 -0.00000 2.07617 A54 2.08999 -0.00001 0.00007 -0.00011 -0.00004 2.08994 A55 2.09947 -0.00001 0.00007 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D44 1.02808 -0.00002 -0.00009 -0.00014 -0.00023 1.02785 D45 1.01307 -0.00003 0.00017 -0.00010 0.00006 1.01313 D46 3.14031 -0.00008 -0.00014 0.00025 0.00012 3.14042 D47 -1.07839 0.00002 -0.00006 0.00007 -0.00000 -1.07840 D48 -0.01340 0.00014 -0.00030 0.00028 -0.00002 -0.01342 D49 -3.13858 0.00012 -0.00007 -0.00004 -0.00011 -3.13870 D50 2.06816 -0.00004 -0.00024 0.00023 -0.00001 2.06815 D51 -1.05703 -0.00006 -0.00002 -0.00008 -0.00011 -1.05713 D52 -2.11244 -0.00008 -0.00036 0.00023 -0.00013 -2.11257 D53 1.04556 -0.00009 -0.00013 -0.00009 -0.00023 1.04534 D54 1.00466 0.00032 -0.00045 0.00031 -0.00014 1.00452 D55 3.09994 0.00032 -0.00045 0.00036 -0.00010 3.09984 D56 -1.09239 0.00030 -0.00033 0.00018 -0.00015 -1.09255 D57 -1.13064 -0.00032 -0.00015 0.00004 -0.00009 -1.13073 D58 0.96464 -0.00032 -0.00014 0.00010 -0.00005 0.96460 D59 3.05550 -0.00034 -0.00003 -0.00008 -0.00010 3.05539 D60 3.08540 0.00002 -0.00036 0.00034 -0.00001 3.08539 D61 -1.10250 0.00002 -0.00035 0.00039 0.00003 -1.10247 D62 0.98835 0.00001 -0.00024 0.00022 -0.00003 0.98833 D63 2.38356 -0.00007 -0.00036 0.00023 -0.00014 2.38342 D64 -0.78421 -0.00021 -0.00016 0.00003 -0.00014 -0.78435 D65 -1.75228 0.00005 -0.00049 0.00034 -0.00014 -1.75242 D66 1.36314 -0.00009 -0.00029 0.00014 -0.00014 1.36300 D67 0.32256 -0.00011 -0.00028 0.00012 -0.00015 0.32241 D68 -2.84521 -0.00024 -0.00007 -0.00008 -0.00015 -2.84536 D69 -0.01383 0.00005 0.00015 0.00010 0.00024 -0.01359 D70 3.14098 0.00008 0.00003 0.00017 0.00019 3.14117 D71 3.10396 -0.00000 0.00005 -0.00017 -0.00012 3.10384 D72 -0.02442 0.00002 -0.00007 -0.00010 -0.00017 -0.02459 D73 2.86417 0.00002 0.00002 -0.00029 -0.00027 2.86390 D74 -0.27744 -0.00000 0.00002 -0.00030 -0.00028 -0.27771 D75 -0.29132 -0.00001 0.00015 -0.00036 -0.00021 -0.29153 D76 2.85026 -0.00003 0.00015 -0.00037 -0.00022 2.85004 D77 3.13172 -0.00002 0.00001 -0.00003 -0.00003 3.13170 D78 -0.02898 -0.00001 -0.00008 0.00012 0.00004 -0.02894 D79 -0.00986 -0.00000 0.00001 -0.00002 -0.00002 -0.00988 D80 3.11262 0.00001 -0.00008 0.00013 0.00005 3.11267 D81 -3.13488 0.00002 0.00001 0.00000 0.00001 -3.13487 D82 -0.00207 0.00001 0.00006 -0.00010 -0.00005 -0.00212 D83 0.00670 0.00000 0.00000 -0.00001 -0.00000 0.00670 D84 3.13951 -0.00001 0.00006 -0.00011 -0.00006 3.13945 D85 0.00633 0.00000 -0.00002 0.00008 0.00005 0.00638 D86 3.13823 0.00001 -0.00004 0.00008 0.00004 3.13827 D87 -3.11639 -0.00001 0.00006 -0.00007 -0.00001 -3.11640 D88 0.01551 -0.00001 0.00004 -0.00007 -0.00002 0.01549 D89 3.13827 0.00000 0.00001 -0.00010 -0.00009 3.13818 D90 0.00046 -0.00000 0.00003 -0.00011 -0.00008 0.00038 D91 0.00633 -0.00000 0.00003 -0.00011 -0.00008 0.00625 D92 -3.13148 -0.00001 0.00005 -0.00011 -0.00006 -3.13154 D93 -3.14137 -0.00000 0.00000 0.00008 0.00008 -3.14130 D94 0.00388 0.00000 -0.00005 0.00011 0.00007 0.00395 D95 -0.00357 0.00000 -0.00002 0.00008 0.00006 -0.00351 D96 -3.14150 0.00001 -0.00007 0.00012 0.00005 -3.14144 D97 -0.00007 -0.00000 -0.00000 -0.00002 -0.00002 -0.00009 D98 -3.13284 0.00001 -0.00004 0.00008 0.00004 -3.13281 D99 3.13784 -0.00001 0.00004 -0.00006 -0.00001 3.13783 D100 0.00507 0.00000 -0.00000 0.00005 0.00004 0.00512 D101 -3.12576 -0.00001 0.00007 -0.00009 -0.00003 -3.12579 D102 0.01585 -0.00001 -0.00007 0.00011 0.00005 0.01590 D103 0.00031 0.00000 -0.00014 0.00021 0.00006 0.00038 D104 -3.14126 0.00001 -0.00028 0.00040 0.00014 -3.14112 D105 -0.01353 0.00003 -0.00022 0.00034 0.00011 -0.01342 D106 3.12595 0.00000 0.00001 -0.00001 -0.00001 3.12594 D107 -3.13923 0.00001 -0.00003 0.00004 0.00002 -3.13921 D108 0.00026 -0.00001 0.00020 -0.00031 -0.00010 0.00016 D109 3.14067 0.00000 0.00005 -0.00003 0.00002 3.14068 D110 -0.00056 0.00000 0.00001 -0.00002 -0.00001 -0.00057 D111 -0.00094 -0.00000 0.00015 -0.00023 -0.00006 -0.00101 D112 3.14102 -0.00000 0.00012 -0.00022 -0.00009 3.14093 D113 -3.14101 -0.00000 0.00004 -0.00007 -0.00003 -3.14105 D114 0.00074 -0.00000 -0.00002 -0.00002 -0.00003 0.00071 D115 0.00021 -0.00000 0.00007 -0.00008 -0.00001 0.00020 D116 -3.14122 -0.00000 0.00001 -0.00003 -0.00001 -3.14123 D117 0.00036 -0.00000 -0.00002 -0.00002 -0.00003 0.00033 D118 -3.14049 -0.00000 -0.00000 -0.00001 -0.00002 -3.14051 D119 -3.14140 -0.00000 0.00003 -0.00007 -0.00003 -3.14143 D120 0.00093 -0.00000 0.00004 -0.00007 -0.00002 0.00091 D121 3.13891 -0.00001 0.00009 -0.00012 -0.00003 3.13888 D122 -0.00061 0.00001 -0.00013 0.00022 0.00009 -0.00052 D123 -0.00340 -0.00001 0.00008 -0.00013 -0.00004 -0.00345 D124 3.14026 0.00001 -0.00014 0.00021 0.00008 3.14034 Item Value Threshold Converged? Maximum Force 0.000780 0.000002 NO RMS Force 0.000121 0.000001 NO Maximum Displacement 0.004261 0.000006 NO RMS Displacement 0.000651 0.000004 NO Predicted change in Energy=-7.443793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979349 7.942480 6.681030 2 9 0 -1.992527 10.825165 2.809274 3 9 0 2.382107 9.367244 -0.036378 4 8 0 1.068345 8.407069 4.472430 5 7 0 1.119256 11.178185 5.102894 6 7 0 2.122864 10.896686 5.958493 7 7 0 2.714524 12.582027 4.572682 8 7 0 -0.496049 7.382287 6.482572 9 7 0 3.787138 4.275303 11.976791 10 6 0 3.052987 11.763755 5.601207 11 6 0 1.488934 12.179653 4.285688 12 6 0 -0.109382 10.418422 5.121900 13 6 0 -0.062382 9.184148 4.181709 14 6 0 -1.364769 8.340366 4.371588 15 6 0 -1.384769 7.122326 3.441091 16 6 0 -1.487282 7.884081 5.798825 17 6 0 -2.193500 7.249951 8.036587 18 6 0 -0.869943 7.024401 7.759203 19 6 0 2.997718 4.743409 11.263325 20 6 0 0.123305 6.443755 8.672117 21 6 0 -0.114238 6.373250 10.052448 22 6 0 0.822104 5.813819 10.905313 23 6 0 2.026605 5.317787 10.386830 24 6 0 2.279366 5.389631 9.010643 25 6 0 1.333211 5.948290 8.166476 26 6 0 0.064611 9.646199 2.735619 27 6 0 1.179268 9.288163 1.976954 28 6 0 1.296881 9.727910 0.667778 29 6 0 0.337941 10.524010 0.062082 30 6 0 -0.778869 10.888222 0.806712 31 6 0 -0.894590 10.448508 2.114949 32 1 0 4.008179 11.810156 6.107146 33 1 0 0.841998 12.581200 3.518136 34 1 0 0.880727 7.961348 5.322546 35 1 0 -2.220243 8.981014 4.140145 36 1 0 -2.743479 7.031539 8.940794 37 1 0 -1.031726 6.774576 10.470169 38 1 0 0.631146 5.766333 11.971931 39 1 0 3.211482 5.005498 8.610263 40 1 0 1.523675 5.997276 7.100192 41 1 0 1.948290 8.666328 2.418019 42 1 0 0.463781 10.848794 -0.964592 43 1 0 -1.561879 11.508741 0.385042 44 1 0 -0.935290 11.077037 4.848546 45 1 0 -0.253850 10.088299 6.152038 46 1 0 -0.505760 6.498079 3.617927 47 1 0 -2.281265 6.522831 3.618087 48 1 0 -1.384661 7.437458 2.394739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926883 0.000000 3 F 8.711988 5.418551 0.000000 4 O 4.634391 4.240544 4.793460 0.000000 5 N 5.455168 3.881818 5.593426 2.842387 0.000000 6 N 5.939863 5.182581 6.192325 3.085221 1.348526 7 N 7.641381 5.324707 5.629278 4.488901 2.190154 8 N 2.553425 5.252235 7.397335 2.745574 4.349893 9 N 9.342303 12.662882 13.123194 8.987700 10.100389 10 C 7.221997 5.842350 6.162444 4.059592 2.080991 11 C 6.607332 4.016840 5.233322 3.800547 1.344404 12 C 4.098522 3.009969 5.824116 2.419585 1.444699 13 C 4.036959 2.881315 4.878659 1.402467 2.494200 14 C 2.845822 3.001521 5.875690 2.436117 3.841667 15 C 3.703045 3.805204 5.596589 2.954994 5.047943 16 C 1.734347 4.224058 7.156923 2.926443 4.257873 17 C 1.713094 6.336194 9.517977 4.968076 5.917089 18 C 2.540653 6.340962 8.765606 4.058523 5.316655 19 C 8.182714 11.548215 12.224652 7.953687 9.104168 20 C 3.979580 7.618820 9.459750 4.731286 6.012163 21 C 4.694443 8.706956 10.815737 6.055701 7.007639 22 C 6.068509 9.928826 11.609524 6.940285 7.907768 23 C 6.758812 10.193330 11.187840 6.741072 7.942766 24 C 6.292711 9.287145 9.883347 5.582730 7.079810 25 C 4.978104 7.971453 8.948534 4.445416 6.064909 26 C 5.266366 2.372172 3.623890 2.357846 3.010522 27 C 6.421315 3.621521 2.346611 2.648780 3.653394 28 C 7.591647 4.075559 1.342994 4.033885 4.669593 29 C 7.840866 3.615085 2.350834 4.946322 5.142779 30 C 6.930160 2.342477 3.607762 4.796438 4.705755 31 C 5.610302 1.352562 4.066213 3.684875 3.676386 32 H 8.007109 6.917705 6.808438 4.784968 3.123105 33 H 6.791488 3.408912 5.033490 4.287807 2.134661 34 H 4.092190 4.772166 5.740101 0.978041 3.233138 35 H 2.847963 2.285599 6.226890 3.354794 4.111776 36 H 2.447853 7.249211 10.597961 6.032277 6.844332 37 H 4.417556 8.718928 11.347410 6.561112 7.268159 38 H 6.764977 10.790261 12.658275 7.962860 8.758429 39 H 7.118581 9.726341 9.719934 5.769349 7.401427 40 H 4.923082 7.354194 7.938780 3.594379 5.567277 41 H 6.555825 4.510399 2.589121 2.249916 3.768988 42 H 8.874533 4.502896 2.595486 5.990720 6.111671 43 H 7.373392 2.555316 4.507620 5.765865 5.436532 44 H 4.166727 2.310805 6.147439 3.359278 2.072700 45 H 3.508947 3.839276 6.764960 2.719525 2.043032 46 H 4.193750 4.646296 5.470451 2.617675 5.171962 47 H 3.447368 4.387211 6.572126 3.937022 5.953194 48 H 4.601127 3.466684 4.880876 3.357705 5.253260 6 7 8 9 10 6 N 0.000000 7 N 2.260731 0.000000 8 N 4.414110 6.402559 0.000000 9 N 9.101233 11.179132 7.627941 0.000000 10 C 1.320830 1.357199 5.706990 9.862250 0.000000 11 C 2.201397 1.321493 5.637479 11.265592 2.085623 12 C 2.431368 3.599621 3.349486 9.995515 3.469905 13 C 3.296218 4.405638 2.954445 9.983931 4.286592 14 C 4.606151 5.888358 2.475651 10.045198 5.722598 15 C 5.734684 6.920480 3.179310 10.378455 6.775149 16 C 4.704726 6.421005 1.304550 8.888760 5.975364 17 C 6.020645 8.032334 2.305172 7.755113 7.336971 18 C 5.214791 7.340949 1.377558 6.858134 6.519802 19 C 8.171256 10.309647 6.482721 1.162472 9.019307 20 C 5.584853 7.822925 2.461411 5.389502 6.805581 21 C 6.498197 8.750922 3.729336 4.829619 7.674791 22 C 7.211001 9.460026 4.874244 3.508066 8.277205 23 C 7.123451 9.329883 5.086174 2.591183 8.093587 24 C 6.298235 8.462589 4.250264 3.509009 7.269952 25 C 5.475890 7.670062 2.870204 4.831060 6.584670 26 C 4.023312 4.360725 4.413536 11.318259 4.650379 27 C 4.396633 4.465911 5.171040 11.485927 4.772273 28 C 5.480872 5.040235 6.521379 12.799456 5.618478 29 C 6.171912 5.498099 7.196434 13.888974 6.292086 30 C 5.912781 5.408817 6.677347 13.760443 6.199747 31 C 4.907008 4.859842 5.351325 12.541251 5.428373 32 H 2.100223 2.150327 6.327325 9.553826 1.081905 33 H 3.230100 2.149052 6.132451 12.215180 3.145771 34 H 3.250161 5.027502 1.891160 8.143288 4.388014 35 H 5.083186 6.124240 3.318997 10.938253 6.138836 36 H 6.893096 8.926260 3.349152 7.711230 8.194250 37 H 6.877386 9.085220 4.069052 5.633625 8.079825 38 H 8.044078 10.273414 5.832232 3.490484 9.078575 39 H 6.551570 8.599582 4.891010 3.492574 7.399567 40 H 5.066234 7.152997 2.525667 5.645323 6.151263 41 H 4.188070 4.534576 4.913669 10.678604 4.576800 42 H 7.119267 6.223452 8.270320 14.890765 7.116942 43 H 6.709345 6.080782 7.439321 14.673216 6.969247 44 H 3.258346 3.957555 4.063761 10.925969 4.116362 45 H 2.517881 4.186203 2.736862 9.167784 3.747765 46 H 5.633441 6.949547 2.998018 9.656103 6.657734 47 H 6.633586 7.910943 3.482950 10.570943 7.736556 48 H 6.080242 6.929166 4.183665 11.338539 6.977894 11 12 13 14 15 11 C 0.000000 12 C 2.521071 0.000000 13 C 3.374973 1.552289 0.000000 14 C 4.784466 2.541118 1.563405 0.000000 15 C 5.877760 3.913563 2.558971 1.532921 0.000000 16 C 5.440531 2.963059 2.517058 1.503400 2.479857 17 C 7.206353 4.783112 4.810704 3.912547 4.667860 18 C 6.648776 4.364997 4.256187 3.667772 4.349796 19 C 10.308325 8.920591 8.901329 8.914339 9.276463 20 C 7.348892 5.334431 5.263838 4.930116 5.486198 21 C 8.339064 6.377597 6.509179 6.140484 6.773876 22 C 9.208036 7.451033 7.572865 7.338625 7.892850 23 C 9.197729 7.635339 7.603692 7.537940 7.945887 24 C 8.309896 6.790962 6.572727 6.596013 6.888252 25 C 7.342660 5.597553 5.319476 5.234721 5.576292 26 C 3.293902 2.514147 1.523415 2.534704 2.994717 27 C 3.713066 3.581730 2.532481 3.620044 3.661808 28 C 4.374609 4.721608 3.806702 4.767376 4.655275 29 C 4.680254 5.080650 4.350496 5.122437 5.094790 30 C 4.349022 4.392012 3.848094 4.420768 4.635628 31 C 3.659256 3.107927 2.561771 3.123739 3.614196 32 H 3.130628 4.456674 5.212743 6.627230 7.626761 33 H 1.081158 2.855660 3.577457 4.856220 5.896078 34 H 4.386238 2.656649 1.919948 2.467839 3.062075 35 H 4.900047 2.736004 2.167800 1.093541 2.154395 36 H 8.129354 5.743988 5.871192 4.948890 5.665780 37 H 8.591645 6.536995 6.803704 6.305180 7.046524 38 H 10.047129 8.313437 8.535221 8.268890 8.870054 39 H 8.552054 7.245451 6.913132 7.073174 7.233728 40 H 6.792968 5.111462 4.603181 4.612858 4.807681 41 H 4.005327 3.822933 2.724250 3.859928 3.813122 42 H 5.512492 6.128549 5.434363 6.173380 6.059187 43 H 4.997262 5.073103 4.697543 5.096077 5.348967 44 H 2.722027 1.091156 2.188532 2.810926 4.221694 45 H 3.300654 1.091346 2.176315 2.731192 4.174351 46 H 6.058464 4.217598 2.780179 2.167931 1.092525 47 H 6.830792 4.706820 3.510516 2.170521 1.092898 48 H 5.858468 4.236731 2.827120 2.173378 1.092777 16 17 18 19 20 16 C 0.000000 17 C 2.430729 0.000000 18 C 2.227833 1.370991 0.000000 19 C 7.735619 6.606310 5.695665 0.000000 20 C 3.595042 2.534055 1.468708 4.227031 0.000000 21 C 4.718174 3.025827 2.500812 3.715761 1.402395 22 C 5.974568 4.402946 3.771809 2.450969 2.423284 23 C 6.323215 5.202517 4.266960 1.428711 2.798321 24 C 5.543075 4.941265 3.762542 2.451165 2.423712 25 C 4.160317 3.761501 2.485514 3.716556 1.401796 26 C 3.859620 6.240299 5.743136 10.264611 6.745450 27 C 4.867098 7.228350 6.538983 10.497535 7.350573 28 C 6.122003 8.521877 7.892553 11.832316 8.731116 29 C 6.573499 8.984453 8.541190 12.882453 9.530333 30 C 5.869234 8.216404 7.954530 12.702838 9.079196 31 C 4.527528 6.854468 6.601721 11.462591 7.750522 32 H 6.760859 7.935933 7.030563 8.806027 7.104194 33 H 5.717519 7.619244 7.196903 11.227914 8.046631 34 H 2.416667 4.162088 3.143249 7.080229 3.754517 35 H 2.119367 4.263750 4.330038 9.794086 5.698129 36 H 3.489531 1.080634 2.215027 6.602350 2.938728 37 H 4.822860 2.738251 2.727255 4.581611 2.162528 38 H 6.861474 5.066229 4.645759 2.673792 3.406696 39 H 6.186178 5.880519 4.632311 2.674532 3.407235 40 H 3.784104 4.032793 2.686762 4.590932 2.152052 41 H 4.883126 7.122419 6.258323 9.732935 6.883613 42 H 7.638061 10.051569 9.618181 13.900306 10.601247 43 H 6.515580 8.779658 8.658311 13.597672 9.857461 44 H 3.376788 5.137440 4.989995 9.835282 6.099804 45 H 2.550429 3.920458 3.514259 8.078725 4.446992 46 H 2.764182 4.789398 4.190443 8.591003 5.093477 47 H 2.690545 4.478789 4.403663 9.459581 5.597448 48 H 3.434793 5.702616 5.404908 10.252559 6.531989 21 22 23 24 25 21 C 0.000000 22 C 1.384586 0.000000 23 C 2.410191 1.402033 0.000000 24 C 2.789660 2.427617 1.401050 0.000000 25 C 2.415076 2.789362 2.410041 1.385614 0.000000 26 C 8.017491 9.055652 9.006975 7.899331 6.691643 27 C 8.682366 9.587191 9.338516 8.116745 7.034817 28 C 10.065636 10.970535 10.697740 9.454593 8.397459 29 C 10.827774 11.831989 11.685750 10.497986 9.359967 30 C 10.310691 11.414658 11.431496 10.338848 9.112077 31 C 8.956593 10.084536 10.162760 9.122325 7.863589 32 H 7.881603 8.314417 8.024536 7.255496 6.764449 33 H 9.063678 10.018394 10.066748 9.162550 8.114423 34 H 5.087630 5.981856 5.826528 4.708713 3.513557 35 H 6.796398 8.065637 8.395000 7.540972 6.167317 36 H 2.929509 4.249183 5.270831 5.284856 4.288636 37 H 1.085052 2.132860 3.388594 3.874483 3.403333 38 H 2.146710 1.084617 2.158946 3.409951 3.873951 39 H 3.874410 3.410244 2.158158 1.084759 2.147953 40 H 3.397047 3.873603 3.393616 2.142457 1.084268 41 H 8.233877 9.024370 8.644119 7.369466 6.388334 42 H 11.905451 12.898605 12.723570 11.515386 10.399387 43 H 11.042087 12.198017 12.298004 11.251652 9.992542 44 H 7.062601 8.214275 8.521406 7.746202 6.516042 45 H 5.388346 6.482474 6.774343 6.055269 4.869949 46 H 6.447630 7.438913 7.322841 6.169843 4.936941 47 H 6.791125 7.952186 8.113308 7.152842 5.838012 48 H 7.834987 8.940687 8.944454 7.835105 6.551137 26 27 28 29 30 26 C 0.000000 27 C 1.395071 0.000000 28 C 2.408554 1.386056 0.000000 29 C 2.827200 2.429379 1.385717 0.000000 30 C 2.444333 2.786387 2.382093 1.390823 0.000000 31 C 1.396065 2.380405 2.723254 2.395641 1.385000 32 H 5.621533 5.605504 6.424454 7.188019 7.201416 33 H 3.135426 3.651450 4.058661 4.053445 3.584021 34 H 3.193268 3.611447 4.996077 5.876592 5.631483 35 H 2.763281 4.041091 4.998535 5.055268 4.102045 36 H 7.295616 8.305141 9.593629 10.026167 9.213956 37 H 8.322946 9.129146 10.499117 11.147309 10.505637 38 H 10.034131 10.611470 11.996715 12.828327 12.364627 39 H 8.120982 8.153031 9.436628 10.572730 10.555793 40 H 5.873075 6.098863 7.439423 8.451762 8.296442 41 H 2.146920 1.082873 2.148170 3.405092 3.869176 42 H 3.911155 3.405904 2.148271 1.084149 2.164082 43 H 3.411708 3.870276 3.379913 2.164096 1.084414 44 H 2.740722 3.989670 4.927632 4.983693 4.049264 45 H 3.459593 4.486131 5.710670 6.134136 5.430288 46 H 3.318802 3.649203 4.731247 5.437277 5.220237 47 H 4.004661 4.723946 5.637374 5.959433 5.405336 48 H 2.663668 3.189575 3.926733 4.235026 3.846633 31 32 33 34 35 31 C 0.000000 32 H 6.467524 0.000000 33 H 3.087564 4.161993 0.000000 34 H 4.430168 5.020943 4.959882 0.000000 35 H 2.830603 7.118032 4.767133 3.471859 0.000000 36 H 7.854058 8.743547 8.547491 5.204914 5.207731 37 H 9.128322 8.354260 9.249782 5.618178 6.808094 38 H 11.018654 9.073470 10.860641 7.006762 8.933167 39 H 9.416756 7.294086 9.430561 4.997855 8.080243 40 H 7.107328 6.399099 7.526212 2.725984 5.628632 41 H 3.368974 5.266541 4.214305 3.173793 4.521219 42 H 3.389539 7.968466 4.820698 6.931038 6.062254 43 H 2.135872 7.991175 4.092075 6.552043 4.574237 44 H 2.805220 5.153584 2.681651 3.637322 2.558563 45 H 4.103460 4.596923 3.788520 2.549360 3.023325 46 H 4.244528 7.402028 6.231434 2.639929 3.062210 47 H 4.426424 8.585355 6.816788 3.869458 2.513749 48 H 3.063474 7.873066 5.716478 3.738783 2.475319 36 37 38 39 40 36 H 0.000000 37 H 2.309787 0.000000 38 H 4.709207 2.457028 0.000000 39 H 6.298861 4.959203 4.305556 0.000000 40 H 4.760894 4.300117 4.958204 2.472374 0.000000 41 H 8.199501 8.791833 10.070853 7.303507 5.406189 42 H 11.089392 12.230680 13.900110 11.548672 9.471079 43 H 9.728434 11.153617 13.116426 11.520913 9.219010 44 H 6.031757 7.079767 9.022190 8.258924 6.076215 45 H 4.828995 5.498372 7.302997 6.624671 4.560160 46 H 5.798696 6.877958 8.462706 6.400712 4.061475 47 H 5.366903 6.969631 8.879254 7.575909 5.184480 48 H 6.697910 8.110274 9.928683 8.103808 5.716103 41 42 43 44 45 41 H 0.000000 42 H 4.290569 0.000000 43 H 4.953141 2.521971 0.000000 44 H 4.475937 5.983483 4.527898 0.000000 45 H 4.562271 7.193036 6.081681 1.772302 0.000000 46 H 3.487613 6.392824 6.055879 4.760858 4.401687 47 H 4.891204 6.873876 5.985766 4.905759 4.821191 48 H 3.552355 5.132159 4.543747 4.412441 4.735291 46 47 48 46 H 0.000000 47 H 1.775677 0.000000 48 H 1.775131 1.771164 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302161 0.0728488 0.0657538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7401613327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000311 0.000145 -0.000233 Rot= 1.000000 -0.000007 0.000001 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 115. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3100 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2858 2397. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75156600 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000034798 -0.000006869 -0.000000813 2 9 -0.000045521 0.000072067 -0.000028473 3 9 0.000060858 -0.000023847 -0.000037084 4 8 0.000047103 0.000046953 0.000073977 5 7 -0.000009792 0.000042648 0.000017231 6 7 0.000018127 0.000034204 -0.000001266 7 7 0.000075965 0.000052455 0.000048603 8 7 -0.000243425 -0.000211979 0.000145888 9 7 0.000033620 0.000010729 0.000007771 10 6 0.000037925 -0.000009730 -0.000024599 11 6 -0.000049700 -0.000007190 -0.000033179 12 6 -0.000029763 0.000018892 0.000027292 13 6 0.000001853 0.000051582 -0.000094296 14 6 -0.000035935 -0.000071419 0.000115232 15 6 -0.000041534 -0.000010432 -0.000004584 16 6 0.000012396 -0.000058782 0.000014290 17 6 -0.000032044 0.000013890 0.000026724 18 6 -0.000017129 -0.000001276 -0.000046158 19 6 -0.000041927 -0.000048175 -0.000001943 20 6 -0.000007762 -0.000000835 0.000002930 21 6 0.000000483 -0.000005186 -0.000005582 22 6 0.000014640 -0.000007972 0.000011828 23 6 0.000009268 0.000022567 -0.000008863 24 6 0.000007937 -0.000005263 0.000008166 25 6 -0.000005701 -0.000008717 -0.000012887 26 6 -0.000012577 0.000046584 -0.000038992 27 6 -0.000000494 -0.000004626 0.000006078 28 6 -0.000061457 0.000024510 0.000038087 29 6 -0.000000641 0.000004092 -0.000006683 30 6 -0.000003823 0.000006261 0.000009938 31 6 0.000054293 -0.000115684 -0.000006305 32 1 0.000002832 0.000000466 -0.000002414 33 1 0.000013811 0.000033465 0.000013526 34 1 0.000298683 0.000086727 -0.000156851 35 1 0.000006486 -0.000051533 0.000007173 36 1 -0.000002867 0.000012291 -0.000000119 37 1 0.000004432 -0.000011073 0.000006227 38 1 -0.000000177 -0.000001427 -0.000002009 39 1 -0.000004335 -0.000000641 -0.000000893 40 1 -0.000011988 -0.000001020 0.000018109 41 1 -0.000000644 0.000007156 -0.000015635 42 1 0.000001709 0.000001497 0.000000365 43 1 0.000000374 0.000001063 0.000007038 44 1 0.000018543 0.000049785 -0.000030793 45 1 0.000013985 0.000055699 -0.000040451 46 1 -0.000032409 -0.000024857 -0.000027794 47 1 -0.000008525 0.000003908 0.000009452 48 1 -0.000000356 -0.000010958 0.000012743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298683 RMS 0.000051754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793512 RMS 0.000119202 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= -6.47D-07 DEPred=-7.44D-07 R= 8.69D-01 Trust test= 8.69D-01 RLast= 3.94D-03 DXMaxT set to 1.06D-01 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00329 0.00484 0.00669 0.00801 Eigenvalues --- 0.00856 0.01164 0.01279 0.01512 0.01572 Eigenvalues --- 0.01800 0.01802 0.02010 0.02074 0.02079 Eigenvalues --- 0.02123 0.02143 0.02150 0.02178 0.02183 Eigenvalues --- 0.02183 0.02198 0.02211 0.02213 0.02219 Eigenvalues --- 0.02237 0.02245 0.02251 0.02260 0.02267 Eigenvalues --- 0.02269 0.02358 0.02476 0.02504 0.02819 Eigenvalues --- 0.03014 0.04172 0.04529 0.05021 0.05401 Eigenvalues --- 0.05566 0.05621 0.05767 0.05914 0.06256 Eigenvalues --- 0.06960 0.07423 0.08587 0.09587 0.12726 Eigenvalues --- 0.15446 0.15710 0.15887 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16014 0.16033 0.16263 0.17215 Eigenvalues --- 0.18676 0.19188 0.20860 0.21837 0.22032 Eigenvalues --- 0.22354 0.22887 0.23163 0.23347 0.23600 Eigenvalues --- 0.23890 0.24135 0.24598 0.24942 0.24987 Eigenvalues --- 0.24997 0.25006 0.25159 0.25630 0.25867 Eigenvalues --- 0.27128 0.27697 0.29159 0.29631 0.30459 Eigenvalues --- 0.30764 0.32194 0.33482 0.34377 0.34456 Eigenvalues --- 0.34516 0.34583 0.34597 0.34767 0.35328 Eigenvalues --- 0.35418 0.35443 0.35455 0.35481 0.35493 Eigenvalues --- 0.35649 0.35812 0.35869 0.35926 0.36036 Eigenvalues --- 0.38593 0.38978 0.40964 0.41723 0.42442 Eigenvalues --- 0.42966 0.43106 0.45520 0.45971 0.46485 Eigenvalues --- 0.46756 0.46883 0.47027 0.47482 0.47724 Eigenvalues --- 0.47762 0.48111 0.49146 0.50870 0.52326 Eigenvalues --- 0.53012 0.54005 0.54534 0.56784 0.59598 Eigenvalues --- 0.63340 0.64058 1.26268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.78396396D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.22794 1.91441 0.84350 -0.74907 -0.69592 RFO-DIIS coefs: -0.42938 0.22449 0.01638 -0.14061 -0.21173 Iteration 1 RMS(Cart)= 0.02329405 RMS(Int)= 0.00004864 Iteration 2 RMS(Cart)= 0.00013087 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27744 0.00008 -0.00113 0.00076 -0.00036 3.27708 R2 3.23728 -0.00004 0.00033 -0.00043 -0.00010 3.23718 R3 2.55597 0.00004 0.00035 -0.00026 0.00009 2.55606 R4 2.53789 0.00008 -0.00060 0.00088 0.00028 2.53817 R5 2.65028 0.00019 -0.00117 0.00181 0.00064 2.65092 R6 1.84823 -0.00023 0.00088 -0.00103 -0.00015 1.84808 R7 2.54834 0.00004 -0.00024 0.00035 0.00011 2.54845 R8 2.54056 0.00007 0.00024 -0.00034 -0.00010 2.54045 R9 2.73008 0.00015 -0.00086 0.00101 0.00015 2.73023 R10 2.49601 0.00002 0.00015 -0.00003 0.00013 2.49613 R11 2.56473 -0.00002 -0.00024 0.00004 -0.00020 2.56453 R12 2.49726 0.00009 -0.00045 0.00080 0.00036 2.49762 R13 2.46524 0.00000 0.00047 -0.00045 0.00002 2.46526 R14 2.60321 0.00003 -0.00007 -0.00017 -0.00024 2.60296 R15 2.19675 0.00002 -0.00021 0.00014 -0.00007 2.19668 R16 2.04450 0.00000 0.00000 0.00005 0.00006 2.04456 R17 2.04309 -0.00000 0.00008 0.00000 0.00009 2.04318 R18 2.93340 0.00019 -0.00026 0.00024 -0.00001 2.93339 R19 2.06199 0.00002 0.00019 0.00000 0.00019 2.06218 R20 2.06235 -0.00006 0.00015 0.00004 0.00019 2.06254 R21 2.95441 0.00064 -0.00007 0.00093 0.00086 2.95527 R22 2.87884 0.00007 -0.00016 0.00069 0.00053 2.87937 R23 2.89680 0.00004 -0.00006 0.00032 0.00026 2.89706 R24 2.84101 0.00028 0.00067 -0.00083 -0.00016 2.84085 R25 2.06649 -0.00004 0.00017 -0.00009 0.00009 2.06658 R26 2.06457 -0.00002 0.00000 -0.00000 0.00000 2.06457 R27 2.06528 0.00001 0.00002 0.00011 0.00013 2.06541 R28 2.06505 -0.00002 0.00011 -0.00029 -0.00018 2.06487 R29 2.59080 -0.00001 -0.00017 0.00033 0.00016 2.59095 R30 2.04210 -0.00000 -0.00002 -0.00001 -0.00004 2.04207 R31 2.77546 0.00004 -0.00011 0.00009 -0.00002 2.77544 R32 2.69987 0.00001 0.00025 0.00003 0.00029 2.70016 R33 2.65014 0.00002 -0.00017 -0.00003 -0.00020 2.64994 R34 2.64901 -0.00000 -0.00021 -0.00021 -0.00042 2.64859 R35 2.61649 0.00003 -0.00020 0.00037 0.00018 2.61667 R36 2.05045 -0.00001 0.00010 -0.00007 0.00002 2.05047 R37 2.64946 -0.00000 -0.00008 -0.00022 -0.00031 2.64915 R38 2.04963 -0.00000 0.00007 -0.00010 -0.00003 2.04960 R39 2.64760 -0.00001 -0.00017 -0.00002 -0.00020 2.64740 R40 2.61843 0.00001 -0.00007 0.00024 0.00017 2.61860 R41 2.04990 -0.00000 0.00007 -0.00014 -0.00007 2.04982 R42 2.04897 -0.00002 0.00004 -0.00006 -0.00002 2.04895 R43 2.63630 0.00002 -0.00030 0.00028 -0.00002 2.63628 R44 2.63818 0.00000 0.00017 -0.00007 0.00010 2.63828 R45 2.61927 -0.00000 0.00019 -0.00024 -0.00006 2.61921 R46 2.04633 -0.00001 0.00002 -0.00013 -0.00011 2.04623 R47 2.61862 -0.00002 -0.00007 -0.00017 -0.00024 2.61838 R48 2.62827 -0.00001 0.00018 -0.00008 0.00009 2.62837 R49 2.04875 0.00000 -0.00005 -0.00000 -0.00005 2.04869 R50 2.61727 -0.00000 -0.00022 0.00015 -0.00006 2.61721 R51 2.04925 -0.00000 0.00006 -0.00005 0.00001 2.04926 A1 1.56504 0.00009 0.00063 -0.00068 -0.00006 1.56498 A2 1.85254 0.00043 -0.00263 0.00654 0.00391 1.85645 A3 1.91402 -0.00006 -0.00020 -0.00017 -0.00038 1.91364 A4 2.11157 0.00001 0.00141 -0.00023 0.00118 2.11274 A5 2.25699 0.00005 -0.00105 0.00033 -0.00073 2.25626 A6 1.78792 0.00006 0.00029 0.00033 0.00062 1.78854 A7 1.78471 -0.00000 0.00038 -0.00002 0.00037 1.78508 A8 1.95997 0.00008 0.00069 -0.00077 -0.00008 1.95989 A9 2.00994 -0.00000 -0.00041 -0.00019 -0.00059 2.00935 A10 2.12161 0.00001 0.00012 0.00021 0.00034 2.12194 A11 2.15161 -0.00000 0.00028 -0.00002 0.00025 2.15187 A12 1.92818 0.00001 -0.00006 0.00005 -0.00001 1.92817 A13 2.14560 0.00002 0.00007 0.00018 0.00025 2.14585 A14 2.20936 -0.00003 0.00002 -0.00025 -0.00023 2.20912 A15 1.96540 0.00014 0.00017 0.00051 0.00068 1.96608 A16 1.89968 -0.00009 -0.00033 -0.00127 -0.00160 1.89808 A17 1.85884 -0.00005 0.00062 -0.00003 0.00059 1.85942 A18 1.92956 -0.00001 -0.00080 0.00046 -0.00033 1.92923 A19 1.91261 -0.00002 0.00015 0.00019 0.00035 1.91296 A20 1.89531 0.00002 0.00024 0.00009 0.00034 1.89565 A21 1.91710 -0.00010 0.00063 -0.00088 -0.00025 1.91685 A22 1.92561 0.00033 0.00076 0.00154 0.00230 1.92791 A23 1.87299 -0.00013 -0.00050 0.00022 -0.00027 1.87272 A24 1.90748 0.00005 0.00048 -0.00080 -0.00032 1.90715 A25 1.91378 0.00006 -0.00037 -0.00035 -0.00072 1.91306 A26 1.92669 -0.00021 -0.00103 0.00028 -0.00074 1.92594 A27 1.94549 -0.00010 -0.00081 0.00247 0.00166 1.94715 A28 1.92515 0.00079 0.00124 0.00227 0.00351 1.92867 A29 1.88578 -0.00027 -0.00077 -0.00150 -0.00226 1.88352 A30 1.91138 -0.00042 -0.00018 -0.00132 -0.00151 1.90987 A31 1.90374 0.00015 0.00001 -0.00054 -0.00053 1.90321 A32 1.89123 -0.00015 0.00053 -0.00153 -0.00100 1.89024 A33 1.92332 0.00007 -0.00107 0.00152 0.00045 1.92377 A34 1.92651 -0.00003 0.00070 -0.00089 -0.00019 1.92632 A35 1.93059 0.00000 0.00011 0.00011 0.00022 1.93081 A36 1.89689 -0.00002 0.00021 -0.00056 -0.00035 1.89654 A37 1.89618 -0.00003 -0.00031 0.00019 -0.00012 1.89606 A38 1.88950 0.00000 0.00037 -0.00040 -0.00002 1.88948 A39 1.98235 -0.00013 -0.00070 0.00088 0.00017 1.98252 A40 2.14455 -0.00039 0.00203 -0.00231 -0.00029 2.14426 A41 2.15603 0.00052 -0.00133 0.00134 -0.00000 2.15603 A42 1.92759 -0.00005 -0.00030 0.00033 0.00002 1.92760 A43 2.10638 0.00002 0.00006 -0.00037 -0.00031 2.10607 A44 2.24897 0.00003 0.00024 0.00000 0.00025 2.24922 A45 1.98973 0.00001 -0.00032 0.00029 -0.00004 1.98970 A46 2.08885 -0.00001 0.00025 -0.00043 -0.00017 2.08868 A47 2.20453 -0.00000 0.00008 0.00012 0.00020 2.20473 A48 2.11428 0.00006 -0.00035 0.00069 0.00034 2.11462 A49 2.09350 -0.00004 0.00038 -0.00049 -0.00011 2.09339 A50 2.07540 -0.00002 -0.00003 -0.00020 -0.00023 2.07517 A51 2.10836 0.00000 0.00004 0.00009 0.00013 2.10849 A52 2.09850 0.00001 -0.00017 0.00004 -0.00013 2.09837 A53 2.07617 -0.00001 0.00012 -0.00011 0.00001 2.07618 A54 2.08994 0.00000 0.00019 -0.00002 0.00017 2.09011 A55 2.09946 -0.00000 0.00022 -0.00009 0.00013 2.09958 A56 2.09375 -0.00000 -0.00041 0.00012 -0.00029 2.09345 A57 2.09360 0.00001 0.00018 0.00004 0.00022 2.09382 A58 2.09508 -0.00000 0.00022 -0.00005 0.00017 2.09525 A59 2.09450 -0.00001 -0.00040 0.00001 -0.00039 2.09411 A60 2.08968 0.00000 0.00036 -0.00010 0.00026 2.08994 A61 2.09371 -0.00000 -0.00041 0.00013 -0.00028 2.09343 A62 2.09979 -0.00000 0.00005 -0.00003 0.00002 2.09981 A63 2.10844 0.00002 -0.00016 0.00022 0.00006 2.10850 A64 2.08331 -0.00002 0.00026 -0.00048 -0.00021 2.08310 A65 2.09139 -0.00000 -0.00010 0.00026 0.00015 2.09155 A66 2.10016 -0.00007 -0.00037 0.00023 -0.00014 2.10002 A67 2.14010 0.00010 0.00005 0.00022 0.00026 2.14036 A68 2.04282 -0.00003 0.00032 -0.00046 -0.00014 2.04268 A69 2.09443 0.00002 -0.00013 0.00018 0.00005 2.09448 A70 2.08667 0.00000 -0.00058 0.00067 0.00009 2.08676 A71 2.10209 -0.00003 0.00070 -0.00084 -0.00014 2.10195 A72 2.06986 -0.00001 0.00026 -0.00035 -0.00010 2.06976 A73 2.07636 0.00001 -0.00013 0.00003 -0.00010 2.07626 A74 2.13697 0.00000 -0.00013 0.00032 0.00019 2.13716 A75 2.06248 -0.00002 0.00017 -0.00042 -0.00025 2.06223 A76 2.10100 0.00001 -0.00025 0.00046 0.00021 2.10121 A77 2.11971 0.00001 0.00008 -0.00004 0.00004 2.11975 A78 2.08250 0.00002 -0.00005 0.00023 0.00018 2.08269 A79 2.11936 -0.00000 0.00014 -0.00021 -0.00007 2.11929 A80 2.08132 -0.00002 -0.00009 -0.00003 -0.00011 2.08120 A81 2.08236 0.00009 -0.00005 0.00039 0.00033 2.08270 A82 2.05364 -0.00010 0.00025 -0.00054 -0.00029 2.05335 A83 2.14718 0.00000 -0.00019 0.00015 -0.00004 2.14713 A84 3.14113 0.00002 -0.00571 0.00705 0.00134 3.14247 A85 3.14261 -0.00005 -0.00233 0.00113 -0.00120 3.14141 D1 0.00101 0.00003 0.00147 -0.00022 0.00125 0.00226 D2 3.11880 -0.00008 0.00044 -0.00410 -0.00367 3.11513 D3 0.00706 -0.00004 -0.00052 -0.00151 -0.00203 0.00503 D4 -3.11265 0.00000 -0.00024 0.00030 0.00006 -3.11259 D5 1.27397 0.00003 0.00157 0.00204 0.00361 1.27758 D6 -0.82995 -0.00018 0.00008 0.00262 0.00271 -0.82724 D7 -2.92978 -0.00004 0.00119 0.00126 0.00245 -2.92734 D8 0.00276 -0.00001 -0.00056 -0.00023 -0.00079 0.00198 D9 3.11019 -0.00000 0.00331 -0.00217 0.00116 3.11135 D10 -0.00349 -0.00000 0.00038 0.00025 0.00063 -0.00286 D11 -3.13480 0.00002 -0.00202 0.00222 0.00020 -3.13460 D12 -3.10722 -0.00001 -0.00399 0.00241 -0.00158 -3.10880 D13 0.04465 0.00001 -0.00639 0.00438 -0.00200 0.04265 D14 -1.56810 0.00002 0.00189 0.00162 0.00351 -1.56459 D15 2.56908 -0.00000 0.00303 0.00159 0.00462 2.57370 D16 0.52871 0.00004 0.00258 0.00214 0.00472 0.53343 D17 1.53191 0.00003 0.00665 -0.00075 0.00590 1.53780 D18 -0.61410 0.00001 0.00779 -0.00078 0.00701 -0.60709 D19 -2.65447 0.00005 0.00734 -0.00023 0.00711 -2.64736 D20 -0.00125 0.00002 0.00057 0.00015 0.00073 -0.00052 D21 3.13302 0.00000 -0.00003 0.00036 0.00033 3.13335 D22 -0.00075 -0.00002 -0.00036 -0.00001 -0.00037 -0.00112 D23 -3.13487 -0.00000 0.00026 -0.00022 0.00004 -3.13484 D24 0.00250 0.00001 -0.00002 -0.00014 -0.00017 0.00234 D25 3.13335 -0.00001 0.00248 -0.00220 0.00028 3.13363 D26 -0.00886 -0.00001 -0.00200 0.00190 -0.00010 -0.00895 D27 -3.12646 0.00011 -0.00099 0.00587 0.00486 -3.12159 D28 0.01463 -0.00002 0.00160 -0.00313 -0.00153 0.01310 D29 -3.13917 -0.00004 0.00217 -0.00442 -0.00225 -3.14142 D30 0.92581 -0.00018 0.00072 0.00433 0.00505 0.93087 D31 3.04067 0.00020 0.00236 0.00516 0.00752 3.04819 D32 -1.12842 0.00001 0.00117 0.00479 0.00596 -1.12246 D33 3.05501 -0.00020 -0.00016 0.00339 0.00323 3.05824 D34 -1.11332 0.00018 0.00147 0.00422 0.00570 -1.10762 D35 1.00078 -0.00001 0.00029 0.00385 0.00413 1.00491 D36 -1.13970 -0.00019 -0.00026 0.00392 0.00366 -1.13604 D37 0.97515 0.00019 0.00138 0.00475 0.00613 0.98128 D38 3.08925 0.00000 0.00019 0.00438 0.00457 3.09382 D39 -1.05414 0.00005 -0.00246 0.00147 -0.00099 -1.05513 D40 1.07316 -0.00000 -0.00239 0.00305 0.00067 1.07383 D41 3.13753 0.00011 -0.00150 0.00161 0.00012 3.13764 D42 3.11937 -0.00007 -0.00402 0.00211 -0.00191 3.11745 D43 -1.03652 -0.00012 -0.00395 0.00369 -0.00025 -1.03677 D44 1.02785 -0.00001 -0.00306 0.00225 -0.00081 1.02704 D45 1.01313 -0.00004 -0.00323 0.00288 -0.00036 1.01277 D46 3.14042 -0.00009 -0.00316 0.00446 0.00131 -3.14145 D47 -1.07840 0.00002 -0.00227 0.00302 0.00075 -1.07765 D48 -0.01342 0.00013 -0.00147 0.00717 0.00570 -0.00772 D49 -3.13870 0.00012 -0.00137 0.00800 0.00664 -3.13206 D50 2.06815 -0.00004 -0.00121 0.00604 0.00484 2.07298 D51 -1.05713 -0.00005 -0.00111 0.00688 0.00577 -1.05136 D52 -2.11257 -0.00007 -0.00149 0.00500 0.00351 -2.10906 D53 1.04534 -0.00008 -0.00139 0.00584 0.00445 1.04978 D54 1.00452 0.00033 -0.00090 0.00231 0.00141 1.00593 D55 3.09984 0.00032 -0.00087 0.00201 0.00114 3.10098 D56 -1.09255 0.00031 0.00012 0.00101 0.00113 -1.09142 D57 -1.13073 -0.00032 -0.00180 -0.00131 -0.00311 -1.13384 D58 0.96460 -0.00032 -0.00177 -0.00161 -0.00338 0.96122 D59 3.05539 -0.00034 -0.00079 -0.00261 -0.00339 3.05200 D60 3.08539 0.00002 -0.00234 0.00163 -0.00071 3.08468 D61 -1.10247 0.00002 -0.00231 0.00133 -0.00098 -1.10345 D62 0.98833 0.00000 -0.00132 0.00033 -0.00099 0.98733 D63 2.38342 -0.00007 -0.00228 -0.00784 -0.01011 2.37331 D64 -0.78435 -0.00020 -0.00341 -0.01212 -0.01552 -0.79987 D65 -1.75242 0.00005 -0.00260 -0.00411 -0.00671 -1.75912 D66 1.36300 -0.00009 -0.00373 -0.00839 -0.01211 1.35088 D67 0.32241 -0.00011 -0.00238 -0.00642 -0.00879 0.31361 D68 -2.84536 -0.00024 -0.00351 -0.01070 -0.01420 -2.85957 D69 -0.01359 0.00004 -0.00046 0.00290 0.00244 -0.01115 D70 3.14117 0.00007 -0.00107 0.00429 0.00322 -3.13880 D71 3.10384 -0.00000 -0.00077 0.00089 0.00012 3.10396 D72 -0.02459 0.00002 -0.00138 0.00228 0.00090 -0.02369 D73 2.86390 0.00002 -0.00068 0.00219 0.00151 2.86541 D74 -0.27771 0.00000 -0.00028 0.00087 0.00059 -0.27712 D75 -0.29153 -0.00001 -0.00004 0.00074 0.00070 -0.29084 D76 2.85004 -0.00003 0.00036 -0.00059 -0.00022 2.84982 D77 3.13170 -0.00002 0.00061 -0.00142 -0.00081 3.13089 D78 -0.02894 -0.00001 0.00006 -0.00061 -0.00056 -0.02950 D79 -0.00988 0.00000 0.00021 -0.00011 0.00010 -0.00978 D80 3.11267 0.00001 -0.00034 0.00070 0.00035 3.11302 D81 -3.13487 0.00002 -0.00064 0.00147 0.00084 -3.13404 D82 -0.00212 0.00001 -0.00062 0.00136 0.00073 -0.00139 D83 0.00670 -0.00000 -0.00024 0.00018 -0.00006 0.00664 D84 3.13945 -0.00001 -0.00023 0.00007 -0.00016 3.13929 D85 0.00638 -0.00000 -0.00010 -0.00001 -0.00011 0.00627 D86 3.13827 0.00000 -0.00018 0.00027 0.00009 3.13837 D87 -3.11640 -0.00001 0.00045 -0.00081 -0.00036 -3.11676 D88 0.01549 -0.00000 0.00037 -0.00052 -0.00015 0.01533 D89 3.13818 0.00001 0.00008 0.00016 0.00024 3.13842 D90 0.00038 0.00000 0.00002 0.00006 0.00009 0.00047 D91 0.00625 0.00000 0.00016 -0.00012 0.00004 0.00629 D92 -3.13154 -0.00000 0.00010 -0.00022 -0.00012 -3.13166 D93 -3.14130 -0.00001 -0.00012 -0.00009 -0.00020 -3.14150 D94 0.00395 -0.00000 -0.00019 0.00009 -0.00010 0.00385 D95 -0.00351 -0.00000 -0.00006 0.00001 -0.00005 -0.00356 D96 -3.14144 0.00000 -0.00014 0.00019 0.00005 -3.14139 D97 -0.00009 0.00000 0.00017 -0.00013 0.00003 -0.00006 D98 -3.13281 0.00001 0.00015 -0.00001 0.00014 -3.13267 D99 3.13783 -0.00000 0.00025 -0.00031 -0.00007 3.13776 D100 0.00512 0.00000 0.00023 -0.00019 0.00004 0.00515 D101 -3.12579 -0.00001 0.00005 -0.00019 -0.00014 -3.12593 D102 0.01590 -0.00001 -0.00063 0.00075 0.00012 0.01601 D103 0.00038 0.00000 -0.00005 -0.00097 -0.00103 -0.00065 D104 -3.14112 0.00001 -0.00073 -0.00004 -0.00077 3.14130 D105 -0.01342 0.00002 -0.00043 0.00109 0.00066 -0.01276 D106 3.12594 0.00000 0.00000 0.00020 0.00020 3.12614 D107 -3.13921 0.00001 -0.00033 0.00190 0.00157 -3.13764 D108 0.00016 -0.00001 0.00010 0.00100 0.00111 0.00127 D109 3.14068 0.00000 -0.00004 0.00044 0.00040 3.14108 D110 -0.00057 0.00000 0.00019 0.00005 0.00024 -0.00032 D111 -0.00101 -0.00000 0.00064 -0.00050 0.00014 -0.00087 D112 3.14093 -0.00000 0.00087 -0.00089 -0.00002 3.14091 D113 -3.14105 -0.00000 -0.00013 0.00050 0.00037 -3.14068 D114 0.00071 -0.00000 0.00020 -0.00037 -0.00017 0.00054 D115 0.00020 -0.00000 -0.00036 0.00089 0.00052 0.00072 D116 -3.14123 -0.00000 -0.00003 0.00002 -0.00001 -3.14124 D117 0.00033 -0.00000 0.00040 -0.00086 -0.00046 -0.00013 D118 -3.14051 -0.00000 0.00047 -0.00112 -0.00065 -3.14116 D119 -3.14143 -0.00000 0.00006 0.00002 0.00008 -3.14135 D120 0.00091 -0.00000 0.00013 -0.00025 -0.00011 0.00080 D121 3.13888 -0.00001 0.00014 -0.00096 -0.00082 3.13806 D122 -0.00052 0.00001 -0.00028 -0.00008 -0.00036 -0.00088 D123 -0.00345 -0.00001 0.00007 -0.00070 -0.00063 -0.00408 D124 3.14034 0.00001 -0.00036 0.00018 -0.00018 3.14016 Item Value Threshold Converged? Maximum Force 0.000794 0.000002 NO RMS Force 0.000119 0.000001 NO Maximum Displacement 0.116372 0.000006 NO RMS Displacement 0.023331 0.000004 NO Predicted change in Energy=-1.376404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967949 7.961389 6.690105 2 9 0 -1.987579 10.825818 2.808410 3 9 0 2.381765 9.356977 -0.039901 4 8 0 1.083927 8.424289 4.478802 5 7 0 1.114027 11.203841 5.087395 6 7 0 2.127414 10.936466 5.936060 7 7 0 2.688905 12.625149 4.542540 8 7 0 -0.489151 7.381566 6.492037 9 7 0 3.765719 4.220655 11.977284 10 6 0 3.045074 11.813175 5.569935 11 6 0 1.465728 12.207995 4.265655 12 6 0 -0.106661 10.431574 5.117499 13 6 0 -0.052840 9.191886 4.184838 14 6 0 -1.351397 8.342532 4.379796 15 6 0 -1.368619 7.119326 3.455817 16 6 0 -1.476235 7.891772 5.808496 17 6 0 -2.187590 7.263514 8.046027 18 6 0 -0.866175 7.025785 7.768197 19 6 0 2.979555 4.697899 11.266344 20 6 0 0.121638 6.433934 8.679796 21 6 0 -0.116253 6.362065 10.059887 22 6 0 0.814684 5.791139 10.911202 23 6 0 2.014041 5.284484 10.391503 24 6 0 2.267031 5.357560 9.015529 25 6 0 1.326332 5.927821 8.172877 26 6 0 0.070039 9.646979 2.735893 27 6 0 1.183581 9.286890 1.976579 28 6 0 1.297557 9.719992 0.664900 29 6 0 0.336313 10.511487 0.057114 30 6 0 -0.779021 10.878459 0.802693 31 6 0 -0.891238 10.445519 2.113457 32 1 0 4.003543 11.871737 6.068424 33 1 0 0.808589 12.600534 3.502058 34 1 0 0.902740 7.978371 5.330116 35 1 0 -2.208573 8.979580 4.144529 36 1 0 -2.739684 7.049468 8.949964 37 1 0 -1.029804 6.771123 10.478766 38 1 0 0.623475 5.742591 11.977712 39 1 0 3.195181 4.965159 8.614061 40 1 0 1.516968 5.977651 7.106673 41 1 0 1.954539 8.668481 2.418942 42 1 0 0.459319 10.831121 -0.971488 43 1 0 -1.563587 11.496180 0.379789 44 1 0 -0.939563 11.081109 4.843232 45 1 0 -0.243536 10.106991 6.150539 46 1 0 -0.487933 6.498151 3.635110 47 1 0 -2.263330 6.518278 3.636970 48 1 0 -1.370327 7.428547 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922767 0.000000 3 F 8.709769 5.418628 0.000000 4 O 4.639163 4.241663 4.793012 0.000000 5 N 5.453870 3.867381 5.595286 2.845558 0.000000 6 N 5.948310 5.169875 6.186403 3.086017 1.348582 7 N 7.639548 5.302292 5.636848 4.497471 2.190257 8 N 2.553403 5.260920 7.403419 2.759522 4.376412 9 N 9.342893 12.680571 13.141912 9.004987 10.162034 10 C 7.228242 5.824817 6.159800 4.064630 2.081604 11 C 6.600691 3.994911 5.244544 3.808890 1.344350 12 C 4.094127 3.004193 5.826302 2.419634 1.444777 13 C 4.035882 2.882274 4.878829 1.402804 2.494824 14 C 2.845354 3.006774 5.873611 2.438706 3.842668 15 C 3.705070 3.813179 5.593970 2.960474 5.050628 16 C 1.734154 4.227366 7.157844 2.933613 4.266057 17 C 1.713042 6.337401 9.520704 4.977481 5.931303 18 C 2.540688 6.348015 8.772113 4.071711 5.344535 19 C 8.183223 11.565486 12.243183 7.971832 9.164436 20 C 3.979640 7.629589 9.470241 4.747195 6.053279 21 C 4.695257 8.718422 10.826601 6.069737 7.048550 22 C 6.069263 9.942631 11.623149 6.955698 7.956361 23 C 6.759170 10.208949 11.204222 6.758958 7.998898 24 C 6.292260 9.302251 9.899964 5.602361 7.137131 25 C 4.977435 7.984353 8.962296 4.465120 6.115689 26 C 5.263685 2.372491 3.623976 2.358108 3.007206 27 C 6.419461 3.621671 2.346646 2.648609 3.654684 28 C 7.588828 4.075488 1.343142 4.033650 4.668399 29 C 7.836945 3.615094 2.350782 4.946377 5.136917 30 C 6.925483 2.342282 3.607692 4.796593 4.695549 31 C 5.606187 1.352609 4.066254 3.685309 3.666122 32 H 8.017419 6.900376 6.801898 4.789150 3.123749 33 H 6.778463 3.383685 5.053812 4.297775 2.134793 34 H 4.102693 4.777123 5.738044 0.977960 3.241482 35 H 2.844876 2.289684 6.222787 3.355688 4.108042 36 H 2.447585 7.248805 10.600543 6.041641 6.857795 37 H 4.418947 8.728817 11.356398 6.572699 7.301498 38 H 6.766105 10.804301 12.671953 7.977291 8.805814 39 H 7.117807 9.742377 9.738622 5.789934 7.462554 40 H 4.921710 7.366251 7.952435 3.616527 5.617197 41 H 6.555433 4.510664 2.588910 2.249582 3.775600 42 H 8.870261 4.502773 2.595526 5.990713 6.105541 43 H 7.367976 2.554869 4.507563 5.766086 5.423710 44 H 4.154267 2.303044 6.152141 3.359467 2.071693 45 H 3.509582 3.837737 6.765816 2.718152 2.043608 46 H 4.198159 4.654147 5.469347 2.625370 5.178699 47 H 3.449738 4.395163 6.569208 3.942802 5.955231 48 H 4.601568 3.476052 4.877323 3.362127 5.254052 6 7 8 9 10 6 N 0.000000 7 N 2.260270 0.000000 8 N 4.448914 6.433952 0.000000 9 N 9.180553 11.272554 7.627792 0.000000 10 C 1.320896 1.357092 5.742837 9.960914 0.000000 11 C 2.201106 1.321682 5.663281 11.338289 2.085992 12 C 2.432292 3.599658 3.367225 10.031326 3.470872 13 C 3.296034 4.408221 2.964928 10.000838 4.287974 14 C 4.610051 5.889935 2.475579 10.044729 5.726321 15 C 5.739722 6.925212 3.171887 10.362390 6.781033 16 C 4.719398 6.430854 1.304559 8.888708 5.989703 17 C 6.046635 8.049953 2.305107 7.756009 7.362827 18 C 5.254686 7.375387 1.377429 6.858543 6.561199 19 C 8.249715 10.398813 6.482900 1.162434 9.114852 20 C 5.641278 7.876477 2.461170 5.389932 6.866873 21 C 6.554779 8.805466 3.729341 4.830296 7.737458 22 C 7.276654 9.527657 4.874265 3.508783 8.352766 23 C 7.197828 9.410163 5.086211 2.591296 8.181342 24 C 6.373916 8.544205 4.249840 3.508649 7.358833 25 C 5.543609 7.738872 2.869594 4.830998 6.660839 26 C 4.017043 4.357973 4.421924 11.336065 4.644893 27 C 4.391971 4.471480 5.178577 11.504272 4.770689 28 C 5.472988 5.041020 6.528100 12.818134 5.612005 29 C 6.160410 5.488288 7.203196 13.907762 6.278771 30 C 5.899338 5.391094 6.684379 13.778698 6.182556 31 C 4.895466 4.844446 5.359240 12.559111 5.414082 32 H 2.100503 2.150400 6.365955 9.670070 1.081935 33 H 3.229983 2.149139 6.153190 12.279921 3.146095 34 H 3.258422 5.040159 1.908821 8.154871 4.399185 35 H 5.083283 6.118323 3.319768 10.940365 6.136926 36 H 6.919611 8.943332 3.349119 7.712790 8.220763 37 H 6.924903 9.128920 4.069269 5.634491 8.131638 38 H 8.108004 10.340086 5.832392 3.491417 9.152909 39 H 6.630861 8.689593 4.890430 3.491572 7.495636 40 H 5.131552 7.220626 2.524533 5.645066 6.224951 41 H 4.188527 4.550185 4.921166 10.696983 4.583353 42 H 7.106888 6.212415 8.276669 14.909770 7.102167 43 H 6.693946 6.056959 7.446076 14.691381 6.948227 44 H 3.259071 3.954777 4.075298 10.959024 4.115988 45 H 2.520998 4.186405 2.757697 9.201850 3.750083 46 H 5.642078 6.961023 2.990394 9.637033 6.668970 47 H 6.639641 7.914453 3.470503 10.544636 7.742832 48 H 6.081799 6.931027 4.178474 11.324509 6.979957 11 12 13 14 15 11 C 0.000000 12 C 2.520658 0.000000 13 C 3.377794 1.552282 0.000000 14 C 4.784457 2.541195 1.563861 0.000000 15 C 5.880810 3.914680 2.560909 1.533059 0.000000 16 C 5.446585 2.967121 2.520440 1.503315 2.478579 17 C 7.217052 4.789900 4.815034 3.912128 4.664926 18 C 6.675394 4.382062 4.265440 3.667496 4.342560 19 C 10.377999 8.955895 8.918468 8.914317 9.261439 20 C 7.391279 5.359404 5.276494 4.929765 5.475453 21 C 8.381568 6.402202 6.521358 6.140950 6.764289 22 C 9.260842 7.479941 7.586940 7.338990 7.881222 23 C 9.260759 7.668443 7.619874 7.537801 7.931757 24 C 8.374476 6.824563 6.589342 6.594930 6.872566 25 C 7.397729 5.627841 5.334856 5.233405 5.561753 26 C 3.293467 2.513734 1.523697 2.534656 2.996175 27 C 3.721872 3.583351 2.532621 3.618477 3.660629 28 C 4.379941 4.722691 3.806892 4.766005 4.654157 29 C 4.676060 5.080365 4.350964 5.122334 5.095560 30 C 4.335744 4.389684 3.848476 4.422013 4.638726 31 C 3.646035 3.104839 2.562250 3.125794 3.618478 32 H 3.131062 4.457814 5.213803 6.631903 7.633561 33 H 1.081203 2.855122 3.581498 4.854539 5.897968 34 H 4.397699 2.661259 1.922866 2.473228 3.067577 35 H 4.892630 2.733678 2.166537 1.093586 2.154157 36 H 8.138714 5.749717 5.874991 4.948313 5.663070 37 H 8.624964 6.557002 6.813816 6.306361 7.039734 38 H 10.098845 8.341594 8.548914 8.269712 8.859262 39 H 8.623127 7.280783 6.930576 7.071564 7.216383 40 H 6.847715 5.141052 4.618737 4.610428 4.791532 41 H 4.022120 3.826128 2.724319 3.857513 3.810298 42 H 5.507841 6.128273 5.434804 6.173169 6.059688 43 H 4.978292 5.069706 4.697927 5.098095 5.353206 44 H 2.718253 1.091258 2.188361 2.807878 4.219566 45 H 3.299787 1.091449 2.176641 2.734265 4.177737 46 H 6.067677 4.220742 2.783472 2.168380 1.092526 47 H 6.831838 4.707131 3.512066 2.170557 1.092969 48 H 5.859859 4.237626 2.828955 2.173587 1.092682 16 17 18 19 20 16 C 0.000000 17 C 2.430489 0.000000 18 C 2.227675 1.371074 0.000000 19 C 7.735825 6.606982 5.696114 0.000000 20 C 3.594836 2.534246 1.468698 4.227498 0.000000 21 C 4.718461 3.026331 2.500949 3.716048 1.402287 22 C 5.974828 4.403495 3.772017 2.451115 2.423359 23 C 6.323284 5.203030 4.267259 1.428862 2.798636 24 C 5.542501 4.941280 3.762418 2.451329 2.423636 25 C 4.159540 3.761358 2.485231 3.716907 1.401572 26 C 3.861685 6.243022 5.750761 10.282377 6.756945 27 C 4.868733 7.231669 6.546521 10.515897 7.362078 28 C 6.123144 8.524175 7.899197 11.850787 8.741826 29 C 6.574697 8.985663 8.547333 12.900828 9.540606 30 C 5.870645 8.216920 7.960461 12.720622 9.089210 31 C 4.529587 6.855732 6.608426 11.480136 7.761156 32 H 6.777584 7.967231 7.077191 8.918009 7.173434 33 H 5.719486 7.622895 7.216829 11.289326 8.081326 34 H 2.428141 4.175803 3.159228 7.093198 3.770380 35 H 2.118592 4.262277 4.330164 9.796413 5.699021 36 H 3.489212 1.080614 2.215214 6.603422 2.939224 37 H 4.823543 2.738821 2.727418 4.581866 2.162361 38 H 6.861995 5.066897 4.646036 2.673675 3.406765 39 H 6.185335 5.880419 4.632091 2.674421 3.407094 40 H 3.782643 4.032318 2.686181 4.591273 2.151711 41 H 4.884933 7.127079 6.266531 9.751549 6.895725 42 H 7.639001 10.052339 9.623909 13.918784 10.611153 43 H 6.516921 8.779296 8.663683 13.615206 9.866936 44 H 3.375147 5.137070 5.000646 9.867179 6.118954 45 H 2.558073 3.931613 3.535298 8.112833 4.474577 46 H 2.764512 4.788612 4.183763 8.573220 5.081786 47 H 2.687291 4.472236 4.390518 9.434456 5.579003 48 H 3.433731 5.699537 5.399094 10.239710 6.523274 21 22 23 24 25 21 C 0.000000 22 C 1.384680 0.000000 23 C 2.410249 1.401871 0.000000 24 C 2.789222 2.427114 1.400946 0.000000 25 C 2.414628 2.789066 2.410213 1.385704 0.000000 26 C 8.029088 9.069602 9.023241 7.915789 6.706057 27 C 8.693908 9.601242 9.355205 8.133899 7.049668 28 C 10.076721 10.984341 10.714190 9.471203 8.411367 29 C 10.838726 11.845748 11.701962 10.513982 9.373139 30 C 10.321468 11.428153 11.447228 10.354199 9.124743 31 C 8.967772 10.098205 10.178554 9.137865 7.876787 32 H 7.953677 8.402083 8.126441 7.357677 6.850279 33 H 9.098294 10.062968 10.121371 9.218790 8.161477 34 H 5.101130 5.995020 5.840347 4.723580 3.530648 35 H 6.798576 8.068091 8.396956 7.541664 6.167363 36 H 2.930331 4.250103 5.271727 5.285267 4.288875 37 H 1.085063 2.132957 3.388613 3.874060 3.402889 38 H 2.146858 1.084602 2.158610 3.409407 3.873640 39 H 3.873933 3.409673 2.157860 1.084720 2.148013 40 H 3.396566 3.873297 3.393769 2.142624 1.084258 41 H 8.245713 9.038631 8.661218 7.387476 6.404188 42 H 11.916165 12.912244 12.739698 11.531184 10.412179 43 H 11.052520 12.211238 12.313366 11.266423 10.004522 44 H 7.082422 8.239018 8.550318 7.774916 6.540427 45 H 5.415133 6.512321 6.807275 6.088367 4.901000 46 H 6.436957 7.425509 7.306278 6.151396 4.920178 47 H 6.774083 7.932046 8.089614 7.127435 5.814530 48 H 7.827162 8.931023 8.932548 7.821854 6.539130 26 27 28 29 30 26 C 0.000000 27 C 1.395062 0.000000 28 C 2.408556 1.386026 0.000000 29 C 2.827389 2.429372 1.385590 0.000000 30 C 2.444321 2.786200 2.381850 1.390873 0.000000 31 C 1.396118 2.380343 2.723147 2.395784 1.384967 32 H 5.614959 5.601501 6.414861 7.171799 7.182440 33 H 3.139419 3.667144 4.072601 4.056452 3.573880 34 H 3.194939 3.610721 4.995334 5.877250 5.633506 35 H 2.760753 4.037469 4.994895 5.052737 4.100882 36 H 7.297692 8.308199 9.595484 10.026471 9.213219 37 H 8.332604 9.138672 10.508301 11.156497 10.514727 38 H 10.047973 10.625368 12.010571 12.842332 12.378416 39 H 8.138723 8.171906 9.455081 10.590383 10.572552 40 H 5.887384 6.113925 7.453167 8.464390 8.308409 41 H 2.146918 1.082816 2.148014 3.404931 3.868929 42 H 3.911317 3.405922 2.148259 1.084121 2.164127 43 H 3.411671 3.870094 3.379686 2.164107 1.084421 44 H 2.741697 3.993077 4.931106 4.985906 4.048802 45 H 3.459733 4.486778 5.711127 6.134303 5.429675 46 H 3.321904 3.649897 4.731848 5.439514 5.224406 47 H 4.005662 4.722637 5.635963 5.959801 5.408094 48 H 2.665284 3.187763 3.925052 4.235903 3.850703 31 32 33 34 35 31 C 0.000000 32 H 6.452499 0.000000 33 H 3.075991 4.162344 0.000000 34 H 4.433065 5.031737 4.971424 0.000000 35 H 2.830124 7.117326 4.756822 3.476824 0.000000 36 H 7.854155 8.776598 8.548934 5.218565 5.205729 37 H 9.137766 8.414390 9.275569 5.630343 6.810971 38 H 11.032471 9.160294 10.904236 7.019062 8.936294 39 H 9.433505 7.405035 9.493542 5.011888 8.080399 40 H 7.119937 6.480839 7.573483 2.745235 5.627213 41 H 3.368922 5.270483 4.236435 3.171351 4.517293 42 H 3.389629 7.950142 4.823424 6.931451 6.059661 43 H 2.135778 7.968346 4.073743 6.554653 4.574118 44 H 2.803209 5.153687 2.676461 3.641170 2.552449 45 H 4.102701 4.599864 3.786711 2.553050 3.025972 46 H 4.249682 7.414162 6.240013 2.645386 3.062287 47 H 4.430231 8.593322 6.815331 3.875902 2.513687 48 H 3.068922 7.875313 5.717912 3.742867 2.474788 36 37 38 39 40 36 H 0.000000 37 H 2.310498 0.000000 38 H 4.710204 2.457244 0.000000 39 H 6.299191 4.958742 4.304907 0.000000 40 H 4.760841 4.299611 4.957883 2.472601 0.000000 41 H 8.204340 8.801536 10.084774 7.323475 5.422809 42 H 11.089173 12.239665 13.914089 11.566209 9.483221 43 H 9.726477 11.162456 13.130074 11.537042 9.230111 44 H 6.029910 7.095306 9.046749 8.289759 6.099426 45 H 4.839007 5.520849 7.331824 6.658239 4.589665 46 H 5.798449 6.870499 8.450154 6.380073 4.042560 47 H 5.360689 6.956701 8.860209 7.548440 5.159629 48 H 6.694678 8.104851 9.919720 8.088867 5.702714 41 42 43 44 45 41 H 0.000000 42 H 4.290421 0.000000 43 H 4.952901 2.521983 0.000000 44 H 4.480378 5.985845 4.525927 0.000000 45 H 4.563515 7.193167 6.080620 1.772685 0.000000 46 H 3.486412 6.394738 6.060895 4.760991 4.405774 47 H 4.888495 6.873960 5.989856 4.901720 4.824569 48 H 3.548562 5.132711 4.549266 4.411131 4.738332 46 47 48 46 H 0.000000 47 H 1.775512 0.000000 48 H 1.774976 1.771129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303503 0.0723973 0.0655971 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.6503836138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.024039 0.006054 -0.005895 Rot= 1.000000 -0.000170 -0.000203 0.000608 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2810 2688. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157099 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000109238 0.000162079 0.000135243 2 9 -0.000080642 -0.000036191 -0.000042445 3 9 -0.000024829 0.000007741 0.000033328 4 8 -0.000210226 -0.000277797 0.000428371 5 7 0.000244900 0.000122236 0.000129075 6 7 0.000014548 -0.000258083 0.000130660 7 7 -0.000052315 0.000127841 -0.000157424 8 7 0.000089735 0.000022182 -0.000188071 9 7 0.000038018 -0.000054823 0.000095359 10 6 -0.000336722 -0.000057432 -0.000077990 11 6 0.000235798 0.000115464 -0.000066933 12 6 -0.000046836 0.000028148 0.000121456 13 6 -0.000020073 -0.000008243 0.000181292 14 6 -0.000155705 0.000063235 -0.000006928 15 6 0.000092104 0.000082489 -0.000015296 16 6 0.000459271 -0.000190350 -0.000047384 17 6 -0.000086392 -0.000160943 0.000025538 18 6 -0.000065967 0.000205640 -0.000049452 19 6 -0.000068627 0.000094296 -0.000205306 20 6 -0.000112006 0.000045692 0.000061957 21 6 -0.000018443 -0.000008555 0.000143401 22 6 -0.000131304 0.000046476 0.000071767 23 6 0.000035979 -0.000036880 0.000049990 24 6 0.000051922 -0.000013768 -0.000112062 25 6 0.000202229 -0.000091472 -0.000050660 26 6 0.000077678 -0.000001412 0.000075579 27 6 -0.000055011 -0.000037360 -0.000019372 28 6 0.000113438 -0.000072864 -0.000048252 29 6 -0.000104821 0.000078446 0.000053117 30 6 0.000017172 0.000018001 -0.000061273 31 6 0.000018176 -0.000179211 -0.000011867 32 1 -0.000034088 -0.000010371 -0.000005093 33 1 0.000040564 0.000036732 0.000050564 34 1 -0.000091779 0.000313344 -0.000560511 35 1 -0.000020882 -0.000053081 -0.000053997 36 1 0.000001817 -0.000005279 0.000031931 37 1 0.000015637 -0.000013844 0.000014564 38 1 -0.000041602 0.000016898 0.000009250 39 1 0.000016432 -0.000006528 -0.000039301 40 1 0.000005229 0.000021830 0.000000001 41 1 0.000023962 -0.000009259 -0.000004085 42 1 0.000004898 -0.000000255 -0.000013910 43 1 0.000002059 -0.000001619 0.000012107 44 1 0.000037358 -0.000062659 0.000071345 45 1 -0.000005724 -0.000014968 -0.000059772 46 1 -0.000003152 -0.000012587 0.000016348 47 1 0.000030197 0.000049243 0.000009486 48 1 0.000007264 0.000017820 -0.000054345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560511 RMS 0.000118489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613735 RMS 0.000092769 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= -4.99D-06 DEPred=-1.38D-05 R= 3.63D-01 Trust test= 3.63D-01 RLast= 4.06D-02 DXMaxT set to 1.06D-01 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00259 0.00315 0.00371 0.00698 0.00810 Eigenvalues --- 0.00918 0.01163 0.01304 0.01557 0.01625 Eigenvalues --- 0.01797 0.01804 0.02030 0.02073 0.02080 Eigenvalues --- 0.02136 0.02147 0.02152 0.02183 0.02183 Eigenvalues --- 0.02191 0.02204 0.02212 0.02217 0.02221 Eigenvalues --- 0.02237 0.02245 0.02252 0.02261 0.02268 Eigenvalues --- 0.02276 0.02401 0.02488 0.02511 0.02888 Eigenvalues --- 0.03154 0.04464 0.04514 0.05004 0.05408 Eigenvalues --- 0.05551 0.05622 0.05886 0.05926 0.06230 Eigenvalues --- 0.06938 0.08071 0.08600 0.09586 0.12726 Eigenvalues --- 0.15612 0.15676 0.15906 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16005 0.16021 0.16143 0.16957 0.18300 Eigenvalues --- 0.18955 0.19164 0.20568 0.21859 0.22032 Eigenvalues --- 0.22332 0.22859 0.23228 0.23358 0.23637 Eigenvalues --- 0.23938 0.24544 0.24586 0.24953 0.24986 Eigenvalues --- 0.25005 0.25083 0.25154 0.25626 0.25902 Eigenvalues --- 0.27409 0.27725 0.29254 0.30202 0.30721 Eigenvalues --- 0.31086 0.32674 0.33613 0.34346 0.34458 Eigenvalues --- 0.34529 0.34585 0.34664 0.34773 0.35323 Eigenvalues --- 0.35418 0.35451 0.35453 0.35481 0.35495 Eigenvalues --- 0.35662 0.35826 0.35871 0.35961 0.36151 Eigenvalues --- 0.38676 0.39718 0.40965 0.41716 0.42441 Eigenvalues --- 0.42988 0.43118 0.45504 0.45982 0.46497 Eigenvalues --- 0.46819 0.46863 0.47019 0.47472 0.47720 Eigenvalues --- 0.47928 0.48109 0.49452 0.50851 0.52333 Eigenvalues --- 0.53243 0.54410 0.55459 0.57606 0.59635 Eigenvalues --- 0.63305 0.64520 1.26213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.17114317D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64412 1.07709 -0.88576 -1.08402 0.48060 RFO-DIIS coefs: 1.02969 -0.03020 -0.14489 -0.07032 -0.01631 Iteration 1 RMS(Cart)= 0.00749546 RMS(Int)= 0.00001050 Iteration 2 RMS(Cart)= 0.00001960 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00020 0.00003 0.00047 0.00051 3.27758 R2 3.23718 -0.00002 0.00011 -0.00013 -0.00002 3.23716 R3 2.55606 0.00003 0.00003 -0.00002 0.00001 2.55607 R4 2.53817 -0.00004 -0.00003 -0.00003 -0.00006 2.53811 R5 2.65092 -0.00029 0.00038 -0.00068 -0.00030 2.65061 R6 1.84808 -0.00061 -0.00002 -0.00056 -0.00058 1.84749 R7 2.54845 -0.00012 -0.00026 0.00025 -0.00002 2.54843 R8 2.54045 0.00019 0.00018 -0.00002 0.00016 2.54061 R9 2.73023 0.00013 -0.00016 0.00031 0.00015 2.73039 R10 2.49613 -0.00006 -0.00007 -0.00000 -0.00007 2.49606 R11 2.56453 0.00008 -0.00001 0.00009 0.00008 2.56461 R12 2.49762 -0.00022 -0.00040 0.00025 -0.00015 2.49747 R13 2.46526 -0.00012 -0.00022 0.00005 -0.00016 2.46510 R14 2.60296 0.00007 -0.00019 0.00033 0.00014 2.60310 R15 2.19668 0.00011 -0.00005 0.00009 0.00004 2.19673 R16 2.04456 -0.00003 -0.00012 0.00009 -0.00003 2.04453 R17 2.04318 -0.00005 0.00002 -0.00009 -0.00007 2.04311 R18 2.93339 0.00010 -0.00023 0.00043 0.00020 2.93358 R19 2.06218 -0.00008 0.00008 -0.00016 -0.00009 2.06209 R20 2.06254 -0.00005 0.00013 -0.00025 -0.00012 2.06242 R21 2.95527 -0.00032 -0.00059 0.00030 -0.00029 2.95498 R22 2.87937 -0.00004 -0.00018 0.00010 -0.00008 2.87929 R23 2.89706 -0.00008 0.00009 -0.00022 -0.00013 2.89693 R24 2.84085 -0.00008 -0.00075 0.00083 0.00008 2.84093 R25 2.06658 -0.00000 0.00018 -0.00026 -0.00007 2.06650 R26 2.06457 0.00001 -0.00004 0.00005 0.00001 2.06458 R27 2.06541 -0.00005 0.00013 -0.00022 -0.00009 2.06532 R28 2.06487 0.00006 -0.00011 0.00021 0.00010 2.06497 R29 2.59095 0.00003 0.00011 -0.00012 -0.00001 2.59094 R30 2.04207 0.00003 -0.00008 0.00013 0.00005 2.04211 R31 2.77544 0.00002 0.00005 -0.00003 0.00001 2.77545 R32 2.70016 -0.00010 0.00019 -0.00035 -0.00016 2.70000 R33 2.64994 0.00011 -0.00025 0.00040 0.00016 2.65009 R34 2.64859 0.00019 -0.00035 0.00064 0.00029 2.64888 R35 2.61667 -0.00008 0.00019 -0.00031 -0.00012 2.61655 R36 2.05047 -0.00001 0.00002 -0.00004 -0.00002 2.05046 R37 2.64915 0.00017 -0.00034 0.00058 0.00024 2.64939 R38 2.04960 0.00002 -0.00005 0.00008 0.00003 2.04964 R39 2.64740 0.00010 -0.00018 0.00033 0.00015 2.64755 R40 2.61860 -0.00009 0.00019 -0.00033 -0.00014 2.61846 R41 2.04982 0.00003 -0.00009 0.00015 0.00006 2.04989 R42 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R43 2.63628 0.00003 -0.00006 0.00010 0.00005 2.63633 R44 2.63828 -0.00002 -0.00004 0.00001 -0.00003 2.63825 R45 2.61921 0.00001 -0.00012 0.00015 0.00004 2.61925 R46 2.04623 0.00002 -0.00002 0.00005 0.00003 2.04626 R47 2.61838 0.00008 -0.00006 0.00017 0.00011 2.61850 R48 2.62837 -0.00005 0.00003 -0.00011 -0.00007 2.62830 R49 2.04869 0.00001 -0.00003 0.00005 0.00002 2.04872 R50 2.61721 0.00002 0.00003 -0.00001 0.00003 2.61723 R51 2.04926 -0.00001 0.00000 -0.00001 -0.00001 2.04925 A1 1.56498 -0.00002 -0.00059 0.00064 0.00004 1.56503 A2 1.85645 -0.00037 0.00191 -0.00309 -0.00118 1.85527 A3 1.91364 0.00011 0.00056 -0.00040 0.00016 1.91380 A4 2.11274 -0.00027 -0.00071 0.00001 -0.00071 2.11204 A5 2.25626 0.00015 0.00013 0.00038 0.00051 2.25677 A6 1.78854 -0.00023 -0.00118 0.00084 -0.00034 1.78820 A7 1.78508 -0.00015 -0.00088 0.00066 -0.00023 1.78485 A8 1.95989 -0.00011 -0.00015 0.00002 -0.00013 1.95976 A9 2.00935 0.00026 0.00132 -0.00093 0.00038 2.00973 A10 2.12194 -0.00014 -0.00063 0.00041 -0.00022 2.12172 A11 2.15187 -0.00012 -0.00067 0.00051 -0.00016 2.15170 A12 1.92817 0.00001 0.00018 -0.00017 0.00001 1.92818 A13 2.14585 0.00003 0.00023 -0.00017 0.00006 2.14591 A14 2.20912 -0.00004 -0.00041 0.00032 -0.00008 2.20904 A15 1.96608 0.00004 0.00037 -0.00036 0.00001 1.96609 A16 1.89808 0.00004 -0.00003 0.00084 0.00081 1.89889 A17 1.85942 -0.00003 -0.00064 0.00015 -0.00049 1.85893 A18 1.92923 0.00005 0.00016 0.00027 0.00043 1.92966 A19 1.91296 -0.00008 -0.00021 -0.00036 -0.00057 1.91239 A20 1.89565 -0.00001 0.00033 -0.00055 -0.00022 1.89544 A21 1.91685 -0.00005 -0.00059 0.00056 -0.00003 1.91682 A22 1.92791 -0.00011 -0.00021 -0.00074 -0.00095 1.92696 A23 1.87272 -0.00000 0.00075 -0.00117 -0.00041 1.87230 A24 1.90715 0.00003 -0.00033 0.00062 0.00030 1.90745 A25 1.91306 0.00022 0.00052 0.00044 0.00096 1.91402 A26 1.92594 -0.00009 -0.00013 0.00027 0.00014 1.92609 A27 1.94715 -0.00006 0.00050 -0.00115 -0.00066 1.94650 A28 1.92867 -0.00031 -0.00161 0.00079 -0.00082 1.92785 A29 1.88352 0.00015 0.00037 0.00034 0.00071 1.88423 A30 1.90987 0.00023 -0.00026 0.00068 0.00042 1.91029 A31 1.90321 -0.00008 0.00057 -0.00059 -0.00002 1.90319 A32 1.89024 0.00007 0.00048 -0.00007 0.00041 1.89065 A33 1.92377 0.00000 0.00018 -0.00024 -0.00005 1.92371 A34 1.92632 -0.00004 0.00012 -0.00027 -0.00015 1.92616 A35 1.93081 0.00001 -0.00017 0.00026 0.00009 1.93090 A36 1.89654 0.00001 -0.00007 0.00010 0.00003 1.89657 A37 1.89606 0.00000 -0.00007 0.00013 0.00006 1.89612 A38 1.88948 0.00002 -0.00000 0.00003 0.00002 1.88950 A39 1.98252 0.00006 0.00057 -0.00060 -0.00004 1.98248 A40 2.14426 0.00001 -0.00007 -0.00020 -0.00027 2.14398 A41 2.15603 -0.00006 -0.00046 0.00084 0.00038 2.15641 A42 1.92760 -0.00007 0.00048 -0.00065 -0.00017 1.92743 A43 2.10607 0.00005 -0.00017 0.00041 0.00024 2.10631 A44 2.24922 0.00002 -0.00030 0.00028 -0.00002 2.24920 A45 1.98970 0.00013 -0.00029 0.00057 0.00028 1.98997 A46 2.08868 -0.00007 0.00009 -0.00024 -0.00015 2.08853 A47 2.20473 -0.00006 0.00021 -0.00035 -0.00014 2.20459 A48 2.11462 0.00003 0.00019 -0.00015 0.00004 2.11466 A49 2.09339 -0.00009 0.00006 -0.00024 -0.00019 2.09320 A50 2.07517 0.00005 -0.00025 0.00040 0.00015 2.07532 A51 2.10849 -0.00004 0.00015 -0.00025 -0.00010 2.10839 A52 2.09837 0.00004 -0.00023 0.00039 0.00016 2.09853 A53 2.07618 -0.00000 0.00008 -0.00013 -0.00005 2.07612 A54 2.09011 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0.00001 2.06977 A73 2.07626 0.00003 -0.00005 0.00012 0.00007 2.07633 A74 2.13716 -0.00003 0.00008 -0.00016 -0.00008 2.13708 A75 2.06223 0.00001 -0.00004 0.00009 0.00005 2.06227 A76 2.10121 -0.00001 0.00001 -0.00007 -0.00006 2.10115 A77 2.11975 0.00000 0.00004 -0.00002 0.00001 2.11976 A78 2.08269 0.00000 0.00002 -0.00004 -0.00002 2.08267 A79 2.11929 0.00001 0.00003 0.00002 0.00005 2.11935 A80 2.08120 -0.00001 -0.00005 0.00002 -0.00003 2.08117 A81 2.08270 0.00004 0.00003 0.00003 0.00007 2.08277 A82 2.05335 -0.00007 0.00007 -0.00019 -0.00012 2.05323 A83 2.14713 0.00002 -0.00010 0.00015 0.00005 2.14718 A84 3.14247 -0.00009 -0.00021 -0.00085 -0.00105 3.14142 A85 3.14141 0.00003 0.00065 0.00054 0.00119 3.14260 D1 0.00226 -0.00006 -0.00139 -0.00102 -0.00241 -0.00015 D2 3.11513 0.00001 -0.00007 0.00042 0.00035 3.11548 D3 0.00503 0.00008 0.00070 0.00208 0.00278 0.00781 D4 -3.11259 0.00001 0.00044 0.00021 0.00065 -3.11194 D5 1.27758 -0.00006 -0.00186 0.00160 -0.00026 1.27732 D6 -0.82724 0.00000 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0.00138 0.00021 0.00255 D25 3.13363 -0.00003 -0.00061 -0.00005 -0.00066 3.13297 D26 -0.00895 0.00003 0.00168 -0.00035 0.00133 -0.00762 D27 -3.12159 -0.00005 0.00034 -0.00178 -0.00144 -3.12304 D28 0.01310 0.00004 -0.00114 0.00203 0.00089 0.01399 D29 -3.14142 0.00001 -0.00085 0.00072 -0.00013 -3.14155 D30 0.93087 -0.00000 -0.00362 -0.00153 -0.00515 0.92571 D31 3.04819 -0.00015 -0.00446 -0.00169 -0.00616 3.04203 D32 -1.12246 -0.00010 -0.00450 -0.00070 -0.00520 -1.12766 D33 3.05824 0.00010 -0.00329 -0.00051 -0.00379 3.05445 D34 -1.10762 -0.00004 -0.00413 -0.00067 -0.00480 -1.11242 D35 1.00491 0.00000 -0.00416 0.00033 -0.00384 1.00108 D36 -1.13604 0.00007 -0.00291 -0.00125 -0.00416 -1.14020 D37 0.98128 -0.00008 -0.00375 -0.00141 -0.00516 0.97612 D38 3.09382 -0.00003 -0.00379 -0.00042 -0.00420 3.08961 D39 -1.05513 -0.00004 -0.00115 0.00048 -0.00067 -1.05579 D40 1.07383 -0.00000 -0.00227 0.00111 -0.00116 1.07268 D41 3.13764 0.00000 -0.00238 0.00168 -0.00070 3.13694 D42 3.11745 0.00007 -0.00007 -0.00015 -0.00022 3.11723 D43 -1.03677 0.00011 -0.00119 0.00048 -0.00071 -1.03748 D44 1.02704 0.00011 -0.00131 0.00105 -0.00025 1.02679 D45 1.01277 -0.00016 -0.00043 -0.00125 -0.00168 1.01109 D46 -3.14145 -0.00013 -0.00155 -0.00062 -0.00217 3.13956 D47 -1.07765 -0.00012 -0.00167 -0.00005 -0.00172 -1.07936 D48 -0.00772 -0.00013 -0.00415 -0.00005 -0.00420 -0.01192 D49 -3.13206 -0.00020 -0.00391 -0.00190 -0.00581 -3.13787 D50 2.07298 -0.00007 -0.00413 0.00018 -0.00395 2.06904 D51 -1.05136 -0.00014 -0.00388 -0.00167 -0.00555 -1.05691 D52 -2.10906 0.00005 -0.00428 0.00140 -0.00288 -2.11194 D53 1.04978 -0.00002 -0.00403 -0.00045 -0.00448 1.04530 D54 1.00593 -0.00011 -0.00120 0.00164 0.00043 1.00636 D55 3.10098 -0.00012 -0.00109 0.00144 0.00034 3.10133 D56 -1.09142 -0.00012 -0.00113 0.00146 0.00034 -1.09108 D57 -1.13384 0.00016 0.00068 0.00094 0.00162 -1.13221 D58 0.96122 0.00015 0.00079 0.00074 0.00153 0.96275 D59 3.05200 0.00015 0.00076 0.00077 0.00152 3.05352 D60 3.08468 -0.00001 -0.00008 0.00097 0.00090 3.08558 D61 -1.10345 -0.00002 0.00003 0.00077 0.00081 -1.10265 D62 0.98733 -0.00002 -0.00000 0.00080 0.00080 0.98813 D63 2.37331 0.00002 0.00156 -0.00198 -0.00042 2.37289 D64 -0.79987 0.00010 0.00303 -0.00042 0.00261 -0.79725 D65 -1.75912 -0.00011 0.00093 -0.00244 -0.00151 -1.76063 D66 1.35088 -0.00003 0.00240 -0.00088 0.00152 1.35241 D67 0.31361 -0.00003 0.00175 -0.00281 -0.00106 0.31255 D68 -2.85957 0.00005 0.00322 -0.00124 0.00198 -2.85759 D69 -0.01115 -0.00009 0.00007 -0.00275 -0.00268 -0.01383 D70 -3.13880 -0.00006 -0.00024 -0.00134 -0.00158 -3.14038 D71 3.10396 -0.00001 0.00036 -0.00068 -0.00032 3.10364 D72 -0.02369 0.00003 0.00006 0.00073 0.00078 -0.02291 D73 2.86541 0.00004 -0.00017 0.00177 0.00159 2.86701 D74 -0.27712 0.00004 -0.00014 0.00172 0.00158 -0.27554 D75 -0.29084 0.00001 0.00015 0.00029 0.00044 -0.29040 D76 2.84982 0.00001 0.00018 0.00024 0.00042 2.85024 D77 3.13089 -0.00001 -0.00002 -0.00016 -0.00017 3.13072 D78 -0.02950 -0.00000 -0.00020 0.00018 -0.00002 -0.02952 D79 -0.00978 -0.00001 -0.00005 -0.00011 -0.00016 -0.00993 D80 3.11302 0.00000 -0.00023 0.00023 -0.00000 3.11302 D81 -3.13404 0.00001 0.00008 0.00006 0.00015 -3.13389 D82 -0.00139 0.00001 0.00027 0.00001 0.00027 -0.00111 D83 0.00664 0.00001 0.00011 0.00002 0.00013 0.00677 D84 3.13929 0.00001 0.00030 -0.00004 0.00026 3.13955 D85 0.00627 0.00000 -0.00004 0.00012 0.00008 0.00635 D86 3.13837 0.00000 -0.00016 0.00027 0.00011 3.13848 D87 -3.11676 -0.00000 0.00015 -0.00022 -0.00007 -3.11683 D88 0.01533 -0.00000 0.00003 -0.00007 -0.00004 0.01529 D89 3.13842 0.00000 -0.00012 0.00019 0.00007 3.13849 D90 0.00047 0.00000 0.00006 -0.00004 0.00002 0.00049 D91 0.00629 0.00000 -0.00000 0.00005 0.00004 0.00633 D92 -3.13166 -0.00000 0.00018 -0.00018 -0.00001 -3.13166 D93 -3.14150 -0.00000 0.00018 -0.00028 -0.00010 3.14159 D94 0.00385 -0.00000 -0.00002 -0.00006 -0.00008 0.00377 D95 -0.00356 -0.00000 0.00000 -0.00005 -0.00005 -0.00360 D96 -3.14139 -0.00000 -0.00020 0.00017 -0.00003 -3.14142 D97 -0.00006 -0.00000 -0.00009 0.00006 -0.00003 -0.00009 D98 -3.13267 -0.00001 -0.00027 0.00012 -0.00016 -3.13282 D99 3.13776 -0.00000 0.00011 -0.00016 -0.00004 3.13772 D100 0.00515 -0.00001 -0.00007 -0.00010 -0.00017 0.00498 D101 -3.12593 -0.00001 0.00025 -0.00071 -0.00046 -3.12640 D102 0.01601 -0.00004 -0.00013 -0.00061 -0.00074 0.01528 D103 -0.00065 0.00005 0.00001 0.00104 0.00106 0.00041 D104 3.14130 0.00003 -0.00036 0.00114 0.00078 -3.14111 D105 -0.01276 -0.00002 -0.00108 0.00169 0.00061 -0.01215 D106 3.12614 0.00002 0.00003 0.00032 0.00034 3.12648 D107 -3.13764 -0.00009 -0.00085 -0.00010 -0.00095 -3.13858 D108 0.00127 -0.00005 0.00026 -0.00148 -0.00121 0.00005 D109 3.14108 -0.00002 0.00002 -0.00039 -0.00037 3.14071 D110 -0.00032 -0.00002 -0.00031 0.00009 -0.00022 -0.00054 D111 -0.00087 -0.00000 0.00039 -0.00049 -0.00009 -0.00096 D112 3.14091 0.00000 0.00006 -0.00001 0.00006 3.14097 D113 -3.14068 -0.00002 0.00000 -0.00038 -0.00038 -3.14106 D114 0.00054 0.00001 -0.00016 0.00025 0.00009 0.00064 D115 0.00072 -0.00002 0.00033 -0.00086 -0.00053 0.00020 D116 -3.14124 0.00000 0.00018 -0.00023 -0.00006 -3.14129 D117 -0.00013 0.00002 -0.00006 0.00045 0.00039 0.00026 D118 -3.14116 0.00003 0.00006 0.00043 0.00049 -3.14067 D119 -3.14135 -0.00000 0.00010 -0.00018 -0.00008 -3.14144 D120 0.00080 0.00001 0.00021 -0.00020 0.00001 0.00081 D121 3.13806 0.00005 0.00085 -0.00062 0.00023 3.13829 D122 -0.00088 0.00002 -0.00024 0.00073 0.00049 -0.00039 D123 -0.00408 0.00004 0.00074 -0.00060 0.00014 -0.00394 D124 3.14016 0.00001 -0.00035 0.00075 0.00040 3.14056 Item Value Threshold Converged? Maximum Force 0.000614 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.038016 0.000006 NO RMS Displacement 0.007497 0.000004 NO Predicted change in Energy=-5.514635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969345 7.961911 6.690252 2 9 0 -1.994525 10.818418 2.801959 3 9 0 2.384663 9.360876 -0.037016 4 8 0 1.079128 8.423735 4.477866 5 7 0 1.114918 11.199120 5.093361 6 7 0 2.122906 10.925702 5.946503 7 7 0 2.699486 12.612818 4.556795 8 7 0 -0.490282 7.383371 6.489968 9 7 0 3.770822 4.228899 11.973754 10 6 0 3.046409 11.798289 5.585386 11 6 0 1.475684 12.201919 4.273759 12 6 0 -0.109263 10.432030 5.117224 13 6 0 -0.056455 9.192750 4.183791 14 6 0 -1.355175 8.343836 4.378330 15 6 0 -1.372242 7.121771 3.452952 16 6 0 -1.478413 7.891867 5.806830 17 6 0 -2.187975 7.262860 8.044974 18 6 0 -0.866201 7.027824 7.766598 19 6 0 2.984763 4.705852 11.262464 20 6 0 0.122966 6.437624 8.677810 21 6 0 -0.114656 6.364420 10.057961 22 6 0 0.817563 5.794864 10.908688 23 6 0 2.017966 5.291086 10.388269 24 6 0 2.270799 5.365607 9.012265 25 6 0 1.328792 5.934444 8.170235 26 6 0 0.067636 9.647150 2.734777 27 6 0 1.183344 9.289313 1.977538 28 6 0 1.298188 9.721308 0.665550 29 6 0 0.335512 10.509327 0.055384 30 6 0 -0.782376 10.873267 0.798548 31 6 0 -0.895465 10.441288 2.109569 32 1 0 4.002717 11.851724 6.088541 33 1 0 0.824060 12.598604 3.507633 34 1 0 0.896094 7.978374 5.328721 35 1 0 -2.212608 8.980833 4.144046 36 1 0 -2.739162 7.048031 8.949311 37 1 0 -1.029002 6.771185 10.477315 38 1 0 0.626484 5.745192 11.975188 39 1 0 3.199731 4.975469 8.610311 40 1 0 1.519205 5.985595 7.104052 41 1 0 1.955468 8.673703 2.421809 42 1 0 0.459267 10.828244 -0.973364 43 1 0 -1.568338 11.487801 0.373611 44 1 0 -0.938780 11.084921 4.840854 45 1 0 -0.251281 10.106623 6.149246 46 1 0 -0.491738 6.500242 3.631943 47 1 0 -2.267118 6.520779 3.633182 48 1 0 -1.373532 7.432143 2.405220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922269 0.000000 3 F 8.710836 5.418626 0.000000 4 O 4.636601 4.241523 4.792371 0.000000 5 N 5.450761 3.881249 5.595728 2.843040 0.000000 6 N 5.938707 5.181979 6.190291 3.083213 1.348573 7 N 7.636636 5.322881 5.637140 4.492238 2.190273 8 N 2.553543 5.259630 7.401173 2.755714 4.368881 9 N 9.342410 12.680017 13.134582 9.001678 10.147789 10 C 7.219960 5.841115 6.163627 4.060100 2.081286 11 C 6.601166 4.015299 5.242190 3.804417 1.344434 12 C 4.093406 3.010642 5.825224 2.419566 1.444858 13 C 4.035126 2.882425 4.878785 1.402644 2.494986 14 C 2.845417 3.002877 5.875036 2.437647 3.842561 15 C 3.706304 3.804764 5.595338 2.958847 5.049919 16 C 1.734422 4.226147 7.157645 2.930878 4.262901 17 C 1.713033 6.337872 9.519941 4.974521 5.925814 18 C 2.540523 6.347391 8.769701 4.068001 5.335799 19 C 8.182814 11.564468 12.235507 7.967739 9.149682 20 C 3.979476 7.628942 9.466197 4.743249 6.041862 21 C 4.694965 8.719035 10.822843 6.066578 7.038000 22 C 6.068935 9.942987 11.618119 6.952327 7.944334 23 C 6.758840 10.208016 11.197510 6.754833 7.984762 24 C 6.292190 9.300218 9.892656 5.597590 7.122061 25 C 4.977445 7.982232 8.956243 4.460100 6.101616 26 C 5.263941 2.372529 3.624004 2.357588 3.011367 27 C 6.420008 3.621697 2.346640 2.647967 3.655188 28 C 7.589754 4.075519 1.343108 4.033043 4.671512 29 C 7.837913 3.615008 2.350851 4.945807 5.144365 30 C 6.926110 2.342215 3.607719 4.796121 4.706519 31 C 5.606331 1.352615 4.066246 3.684883 3.676814 32 H 8.006394 6.916376 6.807707 4.784637 3.123405 33 H 6.783650 3.407560 5.048060 4.293709 2.134874 34 H 4.098251 4.775569 5.737446 0.977652 3.236740 35 H 2.844999 2.285930 6.225803 3.355192 4.110283 36 H 2.447755 7.249844 10.599855 6.038685 6.852286 37 H 4.418666 8.730603 11.353889 6.570276 7.293146 38 H 6.765677 10.805344 12.667179 7.974291 8.794513 39 H 7.117793 9.739472 9.729975 5.784860 7.446424 40 H 4.921803 7.362778 7.945842 3.610409 5.602426 41 H 6.555916 4.510739 2.588868 2.248961 3.771134 42 H 8.871430 4.502695 2.595586 5.990142 6.113311 43 H 7.368492 2.554718 4.507621 5.765629 5.436841 44 H 4.158926 2.311431 6.149083 3.359408 2.072311 45 H 3.504333 3.840558 6.765662 2.719487 2.043268 46 H 4.198603 4.646923 5.469751 2.623553 5.176538 47 H 3.451908 4.385766 6.570812 3.941078 5.954592 48 H 4.603126 3.465530 4.879402 3.360752 5.254389 6 7 8 9 10 6 N 0.000000 7 N 2.260551 0.000000 8 N 4.435337 6.423308 0.000000 9 N 9.159178 11.244960 7.627556 0.000000 10 C 1.320860 1.357133 5.728695 9.931349 0.000000 11 C 2.201295 1.321604 5.656413 11.319303 2.085775 12 C 2.431870 3.599859 3.365103 10.027257 3.470462 13 C 3.295435 4.408084 2.963193 9.998569 4.287315 14 C 4.606761 5.890359 2.475793 10.044850 5.724000 15 C 5.736179 6.924524 3.173288 10.364550 6.778022 16 C 4.710962 6.426881 1.304473 8.888350 5.981905 17 C 6.033547 8.042183 2.305370 7.755482 7.349726 18 C 5.238412 7.362684 1.377503 6.858289 6.543970 19 C 8.227318 10.371474 6.482419 1.162457 9.084915 20 C 5.621623 7.858386 2.461131 5.389672 6.844438 21 C 6.535753 8.787758 3.729602 4.829871 7.715128 22 C 7.256218 9.506454 4.874310 3.508326 8.327449 23 C 7.175597 9.385005 5.085835 2.591237 8.152857 24 C 6.351018 8.518043 4.249344 3.508930 7.329698 25 C 5.521617 7.715985 2.869097 4.831061 6.634481 26 C 4.021693 4.363665 4.420116 11.332685 4.650426 27 C 4.394683 4.471794 5.176453 11.499008 4.773106 28 C 5.478977 5.046410 6.525981 12.812336 5.619156 29 C 6.170367 5.502340 7.201209 13.902973 6.292162 30 C 5.911417 5.410529 6.682586 13.775502 6.199119 31 C 4.905842 4.860877 5.357511 12.556678 5.427810 32 H 2.100328 2.150330 6.349359 9.633119 1.081917 33 H 3.230122 2.148991 6.149835 12.264199 3.145853 34 H 3.251687 5.032510 1.903828 8.153471 4.391069 35 H 5.082130 6.122935 3.319886 10.940139 6.137815 36 H 6.906004 8.935319 3.349371 7.711982 8.206935 37 H 6.908169 9.114760 4.069881 5.633902 8.112443 38 H 8.088387 10.319601 5.832533 3.490846 9.128286 39 H 6.607624 8.660851 4.889790 3.492314 7.464889 40 H 5.109700 7.197337 2.523671 5.645330 6.198880 41 H 4.186049 4.541845 4.919000 10.690718 4.578364 42 H 7.117707 6.227836 8.274667 14.904550 7.116986 43 H 6.708082 6.081038 7.444352 14.688826 6.968134 44 H 3.259100 3.956277 4.077033 10.957356 4.116424 45 H 2.519674 4.186160 2.754871 9.200535 3.748924 46 H 5.637220 6.957215 2.991358 9.639203 6.663612 47 H 6.635293 7.914111 3.473103 10.548677 7.739301 48 H 6.080355 6.932398 4.179435 11.326164 6.979439 11 12 13 14 15 11 C 0.000000 12 C 2.521110 0.000000 13 C 3.377964 1.552386 0.000000 14 C 4.786387 2.541420 1.563706 0.000000 15 C 5.881523 3.914427 2.560152 1.532990 0.000000 16 C 5.445507 2.966910 2.519626 1.503355 2.478924 17 C 7.213790 4.789196 4.814207 3.912332 4.666048 18 C 6.667504 4.379584 4.263696 3.667608 4.344244 19 C 10.359070 8.951317 8.915653 8.914106 9.263296 20 C 7.379201 5.356023 5.274383 4.929916 5.477486 21 C 8.370339 6.399716 6.519871 6.141269 6.766185 22 C 9.246932 7.476855 7.585102 7.339184 7.883142 23 C 9.243426 7.664093 7.617201 7.537688 7.933697 24 C 8.355885 6.819434 6.586145 6.594763 6.874724 25 C 7.381419 5.622913 5.331717 5.233296 5.564000 26 C 3.298168 2.514635 1.523654 2.534618 2.994422 27 C 3.720400 3.582495 2.532583 3.619642 3.661435 28 C 4.382249 4.722653 3.806895 4.766813 4.653859 29 C 4.686101 5.081931 4.350949 5.122073 5.092684 30 C 4.352154 4.393033 3.848502 4.420515 4.633305 31 C 3.661406 3.108728 2.562261 3.123766 3.612642 32 H 3.130808 4.457282 5.212973 6.628507 7.629480 33 H 1.081167 2.855857 3.582225 4.859036 5.901054 34 H 4.391720 2.660057 1.921698 2.470834 3.065555 35 H 4.898542 2.734430 2.166907 1.093547 2.154051 36 H 8.135618 5.749148 5.874259 4.948575 5.664263 37 H 8.616869 6.555782 6.813096 6.306920 7.041478 38 H 10.085756 8.339031 8.547393 8.269956 8.861061 39 H 8.602302 7.274968 6.926925 7.071261 7.218581 40 H 6.830457 5.135190 4.614811 4.610090 4.793944 41 H 4.013505 3.823623 2.724302 3.859682 3.813843 42 H 5.518368 6.129884 5.434801 6.172934 6.056785 43 H 4.998719 5.073995 4.697927 5.095854 5.346308 44 H 2.720095 1.091213 2.188730 2.810847 4.221460 45 H 3.300019 1.091388 2.176266 2.731692 4.175632 46 H 6.065624 4.220344 2.782734 2.168284 1.092531 47 H 6.833320 4.707080 3.511358 2.170351 1.092921 48 H 5.861760 4.237058 2.828028 2.173633 1.092736 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227570 1.371066 0.000000 19 C 7.735281 6.606645 5.695837 0.000000 20 C 3.594686 2.534156 1.468705 4.227216 0.000000 21 C 4.718585 3.026213 2.501053 3.715922 1.402369 22 C 5.974771 4.403309 3.771999 2.451094 2.423308 23 C 6.322841 5.202775 4.267064 1.428780 2.798436 24 C 5.541967 4.941244 3.762369 2.451207 2.423689 25 C 4.159037 3.761387 2.485236 3.716659 1.401727 26 C 3.861191 6.242661 5.749100 10.278497 6.754537 27 C 4.868396 7.230912 6.544325 10.510142 7.358681 28 C 6.122837 8.523685 7.897109 11.844573 8.738424 29 C 6.574234 8.985604 8.545631 12.895638 9.537828 30 C 5.869931 8.217143 7.959157 12.716991 9.087208 31 C 4.528699 6.855802 6.607161 11.477233 7.759402 32 H 6.767763 7.950470 7.056363 8.880833 7.146276 33 H 5.721981 7.624302 7.213138 11.273933 8.073409 34 H 2.423707 4.171508 3.154754 7.090927 3.766701 35 H 2.118900 4.262544 4.330120 9.795917 5.698933 36 H 3.489518 1.080640 2.215220 6.603015 2.939062 37 H 4.824037 2.738840 2.727701 4.581743 2.162524 38 H 6.862030 5.066664 4.646018 2.673889 3.406713 39 H 6.184652 5.880404 4.632043 2.674475 3.407189 40 H 3.781848 4.032360 2.686144 4.591077 2.151866 41 H 4.884790 7.125910 6.263985 9.744766 6.891710 42 H 7.638583 10.052377 9.622214 13.913206 10.608290 43 H 6.516033 8.779743 8.662601 13.612225 9.865319 44 H 3.379335 5.141500 5.002528 9.865282 6.119388 45 H 2.555043 3.928302 3.531708 8.110814 4.471605 46 H 2.764106 4.788909 4.184966 8.575007 5.083557 47 H 2.688249 4.474468 4.393722 9.438335 5.582803 48 H 3.434136 5.700772 5.400485 10.241004 6.524872 21 22 23 24 25 21 C 0.000000 22 C 1.384616 0.000000 23 C 2.410234 1.401997 0.000000 24 C 2.789535 2.427463 1.401022 0.000000 25 C 2.414939 2.789258 2.410092 1.385629 0.000000 26 C 8.027365 9.067267 9.019702 7.911536 6.702157 27 C 8.690975 9.597417 9.350017 8.128064 7.044558 28 C 10.073838 10.980430 10.708698 9.464976 8.406044 29 C 10.836718 11.842835 11.697402 10.508516 9.368402 30 C 10.320479 11.426500 11.444012 10.349944 9.120897 31 C 8.967021 10.096941 10.175929 9.134275 7.873413 32 H 7.925880 8.370459 8.091284 7.322392 6.818910 33 H 9.091372 10.053185 10.107838 9.203819 8.148966 34 H 5.098252 5.992488 5.837734 4.720685 3.526908 35 H 6.798633 8.068005 8.396565 7.541244 6.167025 36 H 2.929925 4.249692 5.271407 5.285284 4.288972 37 H 1.085055 2.132859 3.388604 3.874365 3.403225 38 H 2.146740 1.084620 2.158876 3.409805 3.873851 39 H 3.874279 3.410083 2.158082 1.084753 2.147956 40 H 3.396850 3.873491 3.393698 2.142558 1.084260 41 H 8.241907 9.033806 8.655085 7.380857 6.398490 42 H 11.914078 12.909161 12.734849 11.525400 10.407246 43 H 11.052098 12.210237 12.310737 11.262619 10.001024 44 H 7.083821 8.239421 8.548958 7.772556 6.538660 45 H 5.413022 6.510451 6.805012 6.085639 4.897765 46 H 6.438505 7.427169 7.308120 6.153607 4.922454 47 H 6.777561 7.935691 8.093534 7.131736 5.818867 48 H 7.828745 8.932555 8.933950 7.823348 6.540723 26 27 28 29 30 26 C 0.000000 27 C 1.395086 0.000000 28 C 2.408622 1.386045 0.000000 29 C 2.827411 2.429388 1.385648 0.000000 30 C 2.444353 2.786213 2.381899 1.390834 0.000000 31 C 1.396102 2.380320 2.723174 2.395748 1.384980 32 H 5.620742 5.604923 6.423549 7.186751 7.199897 33 H 3.143337 3.663562 4.071986 4.064699 3.591179 34 H 3.193698 3.609917 4.994464 5.876058 5.632063 35 H 2.762160 4.039976 4.997392 5.054341 4.101125 36 H 7.297532 8.307528 9.595171 10.026770 9.213923 37 H 8.331908 9.136830 10.506654 11.155817 10.515057 38 H 10.046034 10.621860 12.007023 12.839913 12.377371 39 H 8.133667 8.165094 9.447650 10.583672 10.567159 40 H 5.882568 6.108069 7.447061 8.458665 8.303373 41 H 2.146965 1.082833 2.148008 3.404958 3.868959 42 H 3.911351 3.405939 2.148286 1.084134 2.164111 43 H 3.411672 3.870102 3.379748 2.164099 1.084417 44 H 2.741463 3.990764 4.929161 4.985564 4.050864 45 H 3.459975 4.486568 5.711414 6.135279 5.431369 46 H 3.319765 3.649914 4.730602 5.435888 5.218807 47 H 4.004048 4.723518 5.635746 5.956747 5.402199 48 H 2.663049 3.188982 3.924898 4.232213 3.843461 31 32 33 34 35 31 C 0.000000 32 H 6.466354 0.000000 33 H 3.092792 4.162063 0.000000 34 H 4.431543 5.023074 4.966697 0.000000 35 H 2.829645 7.117115 4.765988 3.474537 0.000000 36 H 7.854647 8.758562 8.550864 5.214336 5.206107 37 H 9.138198 8.389959 9.271954 5.627728 6.811297 38 H 11.031777 9.129146 10.895310 7.016788 8.936252 39 H 9.428969 7.367971 9.475934 5.009293 8.079844 40 H 7.115385 6.450625 7.559719 2.740664 5.626679 41 H 3.368926 5.266495 4.226576 3.171103 4.520319 42 H 3.389618 7.967060 4.831830 6.930285 6.061331 43 H 2.135766 7.989338 4.096285 6.553062 4.573418 44 H 2.806432 5.153940 2.678865 3.640798 2.556436 45 H 4.104384 4.598430 3.787407 2.553267 3.022422 46 H 4.244109 7.407655 6.239936 2.643862 3.062184 47 H 4.424163 8.588282 6.819905 3.873674 2.513130 48 H 3.061194 7.874236 5.721630 3.741180 2.475076 36 37 38 39 40 36 H 0.000000 37 H 2.309998 0.000000 38 H 4.709661 2.457014 0.000000 39 H 6.299277 4.959081 4.305400 0.000000 40 H 4.761034 4.299932 4.958095 2.472517 0.000000 41 H 8.203087 8.798740 10.080150 7.315920 5.416609 42 H 11.089609 12.238984 13.911520 11.559064 9.477309 43 H 9.727539 11.163431 13.129790 11.532050 9.225293 44 H 6.034673 7.098321 9.047734 8.286223 6.096465 45 H 4.835794 5.519255 7.330358 6.655454 4.585755 46 H 5.798740 6.871767 8.451642 6.382478 4.045281 47 H 5.363026 6.959727 8.863608 7.552896 5.164262 48 H 6.696089 8.106435 9.921197 8.090311 5.704336 41 42 43 44 45 41 H 0.000000 42 H 4.290439 0.000000 43 H 4.952925 2.522011 0.000000 44 H 4.476876 5.985445 4.529339 0.000000 45 H 4.562542 7.194247 6.082783 1.772459 0.000000 46 H 3.489581 6.390999 6.054051 4.762415 4.404613 47 H 4.892109 6.870786 5.982006 4.904524 4.822080 48 H 3.553025 5.129083 4.540236 4.411815 4.736034 46 47 48 46 H 0.000000 47 H 1.775499 0.000000 48 H 1.775063 1.771149 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302079 0.0725149 0.0656446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0396327530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.003151 -0.000884 0.000936 Rot= 1.000000 0.000019 0.000012 -0.000088 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2939 2798. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2208 1157. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157638 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000100264 -0.000059278 -0.000018799 2 9 -0.000002618 -0.000000936 0.000015449 3 9 -0.000003851 -0.000001190 0.000010636 4 8 -0.000074647 -0.000092848 0.000185620 5 7 0.000078162 0.000031478 -0.000013490 6 7 -0.000011324 -0.000075279 0.000063356 7 7 -0.000026235 0.000059121 -0.000058856 8 7 -0.000042540 -0.000072807 -0.000059428 9 7 0.000052115 -0.000004052 0.000038617 10 6 -0.000118657 -0.000050882 -0.000034897 11 6 0.000077440 0.000056440 -0.000013327 12 6 0.000003936 -0.000009928 0.000046409 13 6 0.000037324 -0.000002722 0.000015029 14 6 -0.000107935 0.000036498 0.000020900 15 6 0.000046031 0.000019674 -0.000005236 16 6 0.000196673 0.000068959 0.000006202 17 6 0.000016328 0.000071972 0.000039346 18 6 -0.000027583 -0.000012629 -0.000034989 19 6 -0.000090968 -0.000006293 -0.000071174 20 6 -0.000045899 0.000003832 0.000028343 21 6 -0.000008248 -0.000008687 0.000030005 22 6 -0.000023313 0.000006981 0.000037323 23 6 0.000032680 0.000005431 0.000012580 24 6 0.000027768 -0.000006250 -0.000025403 25 6 0.000073382 -0.000028537 -0.000019096 26 6 -0.000016837 0.000025433 0.000030455 27 6 -0.000008892 0.000011214 -0.000014988 28 6 0.000051396 -0.000019461 -0.000005280 29 6 -0.000061677 0.000017391 0.000018464 30 6 0.000010421 0.000007480 -0.000034263 31 6 0.000053228 -0.000035295 0.000027581 32 1 -0.000011428 -0.000006385 -0.000003292 33 1 0.000001131 0.000001519 0.000012107 34 1 0.000038381 0.000087034 -0.000196492 35 1 -0.000018005 -0.000052815 -0.000008694 36 1 0.000013048 0.000017299 0.000012715 37 1 0.000008508 -0.000006695 0.000001167 38 1 -0.000009105 0.000005204 -0.000002541 39 1 0.000000878 -0.000000596 -0.000008183 40 1 -0.000008966 0.000010272 0.000006301 41 1 0.000008701 -0.000006060 -0.000008119 42 1 0.000004644 0.000001480 -0.000007051 43 1 0.000002017 0.000000024 0.000007759 44 1 0.000010082 -0.000012539 -0.000004947 45 1 -0.000020405 0.000015589 -0.000012769 46 1 -0.000009376 -0.000008083 -0.000002022 47 1 0.000004384 0.000015382 0.000003349 48 1 0.000000115 0.000004541 -0.000006379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196673 RMS 0.000045725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217774 RMS 0.000026879 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= -5.38D-06 DEPred=-5.51D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 1.7838D-01 6.2916D-02 Trust test= 9.76D-01 RLast= 2.10D-02 DXMaxT set to 1.06D-01 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00260 0.00328 0.00369 0.00671 0.00812 Eigenvalues --- 0.00943 0.01156 0.01295 0.01559 0.01608 Eigenvalues --- 0.01801 0.01867 0.02062 0.02071 0.02080 Eigenvalues --- 0.02139 0.02148 0.02162 0.02183 0.02183 Eigenvalues --- 0.02185 0.02206 0.02213 0.02219 0.02235 Eigenvalues --- 0.02238 0.02247 0.02254 0.02264 0.02269 Eigenvalues --- 0.02364 0.02479 0.02495 0.02617 0.02953 Eigenvalues --- 0.03262 0.04489 0.04672 0.05030 0.05422 Eigenvalues --- 0.05571 0.05624 0.05890 0.05970 0.06281 Eigenvalues --- 0.06925 0.08261 0.08586 0.09587 0.12735 Eigenvalues --- 0.15656 0.15772 0.15924 0.15984 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16021 0.16151 0.17041 0.18306 Eigenvalues --- 0.18888 0.19248 0.21330 0.21860 0.22035 Eigenvalues --- 0.22381 0.22891 0.23201 0.23365 0.23678 Eigenvalues --- 0.23918 0.24290 0.24603 0.24940 0.24979 Eigenvalues --- 0.25005 0.25019 0.25142 0.25801 0.26038 Eigenvalues --- 0.27701 0.27724 0.29236 0.30185 0.30648 Eigenvalues --- 0.30789 0.32589 0.33573 0.34379 0.34458 Eigenvalues --- 0.34524 0.34588 0.34653 0.34793 0.35329 Eigenvalues --- 0.35419 0.35437 0.35452 0.35483 0.35494 Eigenvalues --- 0.35662 0.35822 0.35886 0.35948 0.36158 Eigenvalues --- 0.38854 0.40059 0.40973 0.41732 0.42446 Eigenvalues --- 0.42964 0.43044 0.45510 0.46025 0.46676 Eigenvalues --- 0.46768 0.46889 0.47028 0.47482 0.47745 Eigenvalues --- 0.47845 0.48118 0.49041 0.50942 0.52344 Eigenvalues --- 0.52709 0.54229 0.54633 0.56952 0.59634 Eigenvalues --- 0.63230 0.64402 1.26320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.05683034D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27952 -0.04122 -0.05695 0.20566 -0.24764 RFO-DIIS coefs: 0.08015 -0.03241 -0.12179 -0.05131 -0.01402 Iteration 1 RMS(Cart)= 0.00306106 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27758 0.00007 -0.00016 0.00035 0.00019 3.27777 R2 3.23716 0.00001 0.00005 -0.00002 0.00003 3.23720 R3 2.55607 0.00001 0.00016 -0.00007 0.00010 2.55617 R4 2.53811 -0.00001 -0.00018 0.00004 -0.00014 2.53797 R5 2.65061 -0.00003 -0.00019 0.00003 -0.00016 2.65045 R6 1.84749 -0.00022 -0.00010 -0.00038 -0.00048 1.84701 R7 2.54843 -0.00006 -0.00000 -0.00017 -0.00017 2.54826 R8 2.54061 0.00006 0.00010 0.00014 0.00025 2.54086 R9 2.73039 -0.00000 -0.00023 0.00018 -0.00005 2.73034 R10 2.49606 -0.00003 0.00005 -0.00009 -0.00003 2.49603 R11 2.56461 0.00005 -0.00010 0.00019 0.00009 2.56470 R12 2.49747 -0.00009 -0.00007 -0.00018 -0.00024 2.49723 R13 2.46510 -0.00003 0.00001 -0.00001 -0.00000 2.46509 R14 2.60310 0.00002 -0.00012 0.00012 -0.00000 2.60310 R15 2.19673 0.00006 -0.00007 0.00012 0.00005 2.19678 R16 2.04453 -0.00001 0.00002 -0.00006 -0.00005 2.04448 R17 2.04311 -0.00001 0.00004 -0.00008 -0.00004 2.04307 R18 2.93358 -0.00001 -0.00005 0.00017 0.00012 2.93370 R19 2.06209 -0.00001 0.00007 -0.00014 -0.00007 2.06203 R20 2.06242 -0.00001 0.00012 -0.00017 -0.00005 2.06238 R21 2.95498 0.00001 -0.00009 0.00024 0.00015 2.95512 R22 2.87929 -0.00004 0.00025 -0.00014 0.00011 2.87940 R23 2.89693 -0.00002 0.00004 -0.00008 -0.00004 2.89689 R24 2.84093 -0.00002 -0.00012 0.00005 -0.00007 2.84086 R25 2.06650 -0.00002 0.00009 -0.00017 -0.00008 2.06642 R26 2.06458 -0.00000 0.00001 0.00001 0.00001 2.06460 R27 2.06532 -0.00001 0.00002 -0.00011 -0.00009 2.06523 R28 2.06497 0.00001 -0.00002 0.00006 0.00005 2.06502 R29 2.59094 0.00000 0.00005 -0.00001 0.00004 2.59098 R30 2.04211 0.00000 -0.00001 0.00003 0.00002 2.04213 R31 2.77545 0.00004 -0.00004 0.00014 0.00010 2.77555 R32 2.70000 -0.00004 0.00012 -0.00028 -0.00016 2.69984 R33 2.65009 0.00003 -0.00008 0.00023 0.00015 2.65025 R34 2.64888 0.00007 -0.00013 0.00039 0.00025 2.64913 R35 2.61655 -0.00001 -0.00003 -0.00007 -0.00009 2.61645 R36 2.05046 -0.00001 0.00003 -0.00006 -0.00003 2.05043 R37 2.64939 0.00004 -0.00006 0.00028 0.00022 2.64961 R38 2.04964 -0.00000 0.00002 0.00000 0.00002 2.04966 R39 2.64755 0.00003 -0.00007 0.00018 0.00011 2.64766 R40 2.61846 -0.00001 -0.00000 -0.00009 -0.00009 2.61837 R41 2.04989 0.00000 0.00001 0.00004 0.00005 2.04994 R42 2.04895 -0.00001 0.00001 -0.00003 -0.00002 2.04893 R43 2.63633 0.00002 -0.00005 0.00009 0.00004 2.63637 R44 2.63825 -0.00006 0.00005 -0.00017 -0.00012 2.63813 R45 2.61925 -0.00000 0.00006 0.00002 0.00008 2.61932 R46 2.04626 0.00001 -0.00003 0.00005 0.00002 2.04627 R47 2.61850 0.00004 -0.00005 0.00017 0.00012 2.61861 R48 2.62830 -0.00002 0.00004 -0.00010 -0.00007 2.62823 R49 2.04872 0.00001 -0.00002 0.00005 0.00003 2.04875 R50 2.61723 0.00001 -0.00007 0.00006 -0.00002 2.61721 R51 2.04925 -0.00000 0.00002 -0.00003 -0.00001 2.04924 A1 1.56503 -0.00002 -0.00000 -0.00001 -0.00002 1.56501 A2 1.85527 0.00001 0.00071 -0.00041 0.00030 1.85557 A3 1.91380 0.00006 -0.00021 0.00046 0.00025 1.91406 A4 2.11204 -0.00008 0.00049 -0.00071 -0.00022 2.11182 A5 2.25677 0.00002 -0.00024 0.00024 -0.00000 2.25676 A6 1.78820 -0.00009 0.00032 -0.00074 -0.00042 1.78778 A7 1.78485 -0.00006 0.00028 -0.00053 -0.00025 1.78460 A8 1.95976 -0.00001 -0.00005 -0.00010 -0.00016 1.95961 A9 2.00973 0.00010 -0.00035 0.00079 0.00045 2.01018 A10 2.12172 -0.00005 0.00017 -0.00047 -0.00030 2.12142 A11 2.15170 -0.00004 0.00018 -0.00032 -0.00014 2.15156 A12 1.92818 -0.00000 -0.00004 0.00002 -0.00002 1.92816 A13 2.14591 -0.00000 0.00007 -0.00008 -0.00002 2.14589 A14 2.20904 0.00000 -0.00001 0.00006 0.00004 2.20908 A15 1.96609 -0.00003 0.00014 -0.00021 -0.00006 1.96602 A16 1.89889 0.00001 -0.00025 0.00030 0.00005 1.89894 A17 1.85893 0.00002 0.00026 0.00014 0.00039 1.85933 A18 1.92966 0.00001 -0.00027 0.00017 -0.00010 1.92956 A19 1.91239 0.00001 0.00005 -0.00011 -0.00006 1.91233 A20 1.89544 -0.00001 0.00010 -0.00030 -0.00020 1.89523 A21 1.91682 0.00002 0.00003 0.00024 0.00027 1.91708 A22 1.92696 -0.00002 0.00014 -0.00031 -0.00016 1.92679 A23 1.87230 0.00000 0.00015 -0.00008 0.00007 1.87237 A24 1.90745 0.00001 -0.00014 0.00019 0.00005 1.90750 A25 1.91402 -0.00003 0.00002 -0.00016 -0.00015 1.91388 A26 1.92609 0.00002 -0.00019 0.00012 -0.00008 1.92601 A27 1.94650 -0.00002 0.00017 -0.00055 -0.00038 1.94612 A28 1.92785 -0.00004 0.00020 -0.00070 -0.00050 1.92735 A29 1.88423 0.00004 -0.00034 0.00090 0.00056 1.88479 A30 1.91029 0.00005 -0.00035 0.00057 0.00022 1.91051 A31 1.90319 -0.00002 0.00016 -0.00022 -0.00006 1.90312 A32 1.89065 0.00000 0.00017 0.00001 0.00018 1.89082 A33 1.92371 0.00002 -0.00017 0.00021 0.00004 1.92375 A34 1.92616 -0.00002 0.00010 -0.00025 -0.00015 1.92601 A35 1.93090 -0.00000 0.00012 -0.00004 0.00008 1.93098 A36 1.89657 -0.00000 -0.00004 0.00003 -0.00001 1.89656 A37 1.89612 -0.00000 -0.00012 0.00012 0.00001 1.89613 A38 1.88950 0.00001 0.00010 -0.00007 0.00004 1.88954 A39 1.98248 0.00001 0.00008 -0.00001 0.00007 1.98255 A40 2.14398 -0.00005 0.00041 -0.00029 0.00011 2.14409 A41 2.15641 0.00004 -0.00048 0.00029 -0.00018 2.15623 A42 1.92743 0.00000 -0.00007 -0.00001 -0.00008 1.92735 A43 2.10631 0.00001 -0.00002 0.00006 0.00004 2.10635 A44 2.24920 -0.00001 0.00009 -0.00008 0.00001 2.24921 A45 1.98997 0.00001 0.00006 0.00014 0.00020 1.99017 A46 2.08853 0.00000 -0.00012 0.00001 -0.00011 2.08842 A47 2.20459 -0.00001 0.00005 -0.00014 -0.00008 2.20450 A48 2.11466 0.00002 0.00007 -0.00001 0.00005 2.11471 A49 2.09320 -0.00002 -0.00003 -0.00011 -0.00014 2.09306 A50 2.07532 0.00000 -0.00004 0.00012 0.00009 2.07541 A51 2.10839 -0.00000 0.00003 -0.00008 -0.00005 2.10834 A52 2.09853 0.00001 -0.00006 0.00017 0.00010 2.09863 A53 2.07612 -0.00000 0.00004 -0.00008 -0.00005 2.07607 A54 2.09001 -0.00001 0.00009 -0.00017 -0.00009 2.08992 A55 2.09946 -0.00001 0.00010 -0.00017 -0.00007 2.09939 A56 2.09368 0.00002 -0.00018 0.00034 0.00016 2.09384 A57 2.09373 -0.00001 0.00006 -0.00015 -0.00009 2.09365 A58 2.09508 -0.00002 0.00013 -0.00023 -0.00010 2.09498 A59 2.09436 0.00003 -0.00019 0.00038 0.00019 2.09455 A60 2.08977 -0.00002 0.00016 -0.00029 -0.00013 2.08964 A61 2.09364 0.00002 -0.00018 0.00032 0.00014 2.09378 A62 2.09978 0.00000 0.00002 -0.00004 -0.00002 2.09976 A63 2.10848 0.00000 -0.00004 0.00003 -0.00001 2.10847 A64 2.08312 -0.00001 -0.00005 0.00003 -0.00003 2.08310 A65 2.09155 0.00001 0.00010 -0.00006 0.00004 2.09159 A66 2.09999 0.00005 -0.00004 0.00025 0.00021 2.10020 A67 2.14045 -0.00005 0.00004 -0.00019 -0.00015 2.14031 A68 2.04264 -0.00000 -0.00000 -0.00006 -0.00006 2.04258 A69 2.09452 0.00000 0.00002 0.00003 0.00005 2.09457 A70 2.08678 0.00001 -0.00014 0.00009 -0.00004 2.08673 A71 2.10189 -0.00001 0.00012 -0.00013 -0.00001 2.10188 A72 2.06977 -0.00000 0.00008 -0.00004 0.00004 2.06981 A73 2.07633 0.00002 -0.00005 0.00014 0.00009 2.07642 A74 2.13708 -0.00002 -0.00003 -0.00010 -0.00013 2.13696 A75 2.06227 0.00000 0.00001 0.00007 0.00008 2.06236 A76 2.10115 -0.00001 -0.00008 -0.00004 -0.00012 2.10103 A77 2.11976 0.00000 0.00007 -0.00003 0.00004 2.11980 A78 2.08267 -0.00001 0.00002 -0.00009 -0.00007 2.08260 A79 2.11935 0.00001 0.00005 0.00003 0.00008 2.11943 A80 2.08117 -0.00000 -0.00008 0.00006 -0.00001 2.08116 A81 2.08277 -0.00002 0.00008 -0.00018 -0.00010 2.08266 A82 2.05323 0.00001 -0.00006 0.00004 -0.00002 2.05321 A83 2.14718 0.00002 -0.00002 0.00014 0.00012 2.14731 A84 3.14142 0.00000 0.00080 -0.00058 0.00021 3.14163 A85 3.14260 -0.00005 -0.00006 -0.00139 -0.00144 3.14116 D1 -0.00015 0.00006 -0.00043 0.00275 0.00232 0.00217 D2 3.11548 0.00005 -0.00016 0.00250 0.00234 3.11782 D3 0.00781 -0.00005 0.00020 -0.00250 -0.00230 0.00552 D4 -3.11194 -0.00003 0.00037 -0.00140 -0.00103 -3.11297 D5 1.27732 0.00002 0.00047 0.00045 0.00092 1.27825 D6 -0.82724 0.00001 0.00053 0.00026 0.00079 -0.82645 D7 -2.92671 -0.00000 0.00059 0.00035 0.00094 -2.92577 D8 0.00258 -0.00000 -0.00018 -0.00000 -0.00019 0.00239 D9 3.11089 -0.00000 0.00103 -0.00028 0.00076 3.11165 D10 -0.00340 -0.00000 0.00040 -0.00003 0.00037 -0.00303 D11 -3.13430 0.00000 -0.00053 0.00056 0.00002 -3.13428 D12 -3.10813 0.00000 -0.00097 0.00030 -0.00067 -3.10880 D13 0.04416 0.00001 -0.00190 0.00088 -0.00102 0.04314 D14 -1.56412 0.00001 0.00136 0.00084 0.00219 -1.56193 D15 2.57303 0.00002 0.00179 0.00055 0.00233 2.57536 D16 0.53288 0.00001 0.00166 0.00067 0.00234 0.53521 D17 1.53696 0.00001 0.00284 0.00050 0.00335 1.54031 D18 -0.60907 0.00002 0.00327 0.00021 0.00349 -0.60559 D19 -2.64923 0.00001 0.00315 0.00034 0.00349 -2.64574 D20 -0.00102 0.00001 -0.00009 0.00003 -0.00005 -0.00107 D21 3.13307 0.00000 0.00012 0.00009 0.00021 3.13328 D22 -0.00093 -0.00001 0.00031 -0.00005 0.00026 -0.00066 D23 -3.13487 -0.00000 0.00010 -0.00010 0.00000 -3.13487 D24 0.00255 0.00000 -0.00041 0.00004 -0.00037 0.00218 D25 3.13297 -0.00000 0.00056 -0.00057 -0.00001 3.13296 D26 -0.00762 -0.00004 0.00053 -0.00219 -0.00166 -0.00928 D27 -3.12304 -0.00003 0.00025 -0.00193 -0.00168 -3.12472 D28 0.01399 0.00000 -0.00037 0.00020 -0.00017 0.01382 D29 -3.14155 0.00001 -0.00057 0.00088 0.00031 -3.14124 D30 0.92571 0.00001 0.00108 -0.00039 0.00069 0.92640 D31 3.04203 0.00000 0.00119 -0.00051 0.00068 3.04272 D32 -1.12766 0.00001 0.00087 -0.00035 0.00053 -1.12713 D33 3.05445 0.00000 0.00066 -0.00003 0.00063 3.05507 D34 -1.11242 -0.00001 0.00077 -0.00015 0.00062 -1.11180 D35 1.00108 0.00000 0.00046 0.00001 0.00047 1.00154 D36 -1.14020 0.00000 0.00064 -0.00036 0.00027 -1.13993 D37 0.97612 -0.00001 0.00075 -0.00048 0.00027 0.97639 D38 3.08961 0.00000 0.00043 -0.00032 0.00012 3.08973 D39 -1.05579 -0.00000 0.00040 0.00050 0.00090 -1.05490 D40 1.07268 0.00001 0.00021 0.00037 0.00058 1.07325 D41 3.13694 0.00001 0.00032 0.00052 0.00084 3.13779 D42 3.11723 -0.00002 0.00036 0.00027 0.00064 3.11787 D43 -1.03748 -0.00001 0.00017 0.00014 0.00031 -1.03717 D44 1.02679 -0.00001 0.00028 0.00030 0.00058 1.02737 D45 1.01109 -0.00001 0.00055 0.00028 0.00083 1.01192 D46 3.13956 0.00001 0.00036 0.00015 0.00051 3.14007 D47 -1.07936 0.00001 0.00047 0.00031 0.00078 -1.07858 D48 -0.01192 -0.00001 -0.00083 0.00053 -0.00029 -0.01221 D49 -3.13787 -0.00001 -0.00093 -0.00004 -0.00097 -3.13883 D50 2.06904 0.00001 -0.00070 0.00069 -0.00001 2.06903 D51 -1.05691 0.00001 -0.00080 0.00012 -0.00069 -1.05760 D52 -2.11194 0.00001 -0.00098 0.00089 -0.00009 -2.11203 D53 1.04530 0.00001 -0.00109 0.00032 -0.00077 1.04453 D54 1.00636 -0.00001 -0.00050 0.00075 0.00025 1.00661 D55 3.10133 -0.00002 -0.00059 0.00076 0.00017 3.10149 D56 -1.09108 -0.00002 -0.00032 0.00049 0.00017 -1.09092 D57 -1.13221 0.00002 -0.00063 0.00160 0.00098 -1.13124 D58 0.96275 0.00002 -0.00072 0.00161 0.00089 0.96364 D59 3.05352 0.00002 -0.00045 0.00134 0.00089 3.05442 D60 3.08558 0.00001 -0.00071 0.00138 0.00067 3.08625 D61 -1.10265 0.00000 -0.00081 0.00139 0.00059 -1.10206 D62 0.98813 -0.00000 -0.00053 0.00112 0.00059 0.98872 D63 2.37289 0.00001 -0.00315 -0.00026 -0.00341 2.36948 D64 -0.79725 -0.00001 -0.00284 -0.00055 -0.00339 -0.80064 D65 -1.76063 -0.00002 -0.00303 -0.00103 -0.00407 -1.76470 D66 1.35241 -0.00004 -0.00273 -0.00132 -0.00404 1.34836 D67 0.31255 -0.00002 -0.00295 -0.00096 -0.00391 0.30864 D68 -2.85759 -0.00003 -0.00264 -0.00125 -0.00389 -2.86148 D69 -0.01383 0.00004 0.00004 0.00186 0.00190 -0.01192 D70 -3.14038 0.00003 0.00026 0.00112 0.00138 -3.13900 D71 3.10364 0.00001 -0.00014 0.00064 0.00050 3.10414 D72 -0.02291 0.00000 0.00008 -0.00010 -0.00002 -0.02293 D73 2.86701 0.00001 0.00061 0.00081 0.00141 2.86842 D74 -0.27554 0.00001 0.00043 0.00101 0.00145 -0.27409 D75 -0.29040 0.00002 0.00038 0.00158 0.00196 -0.28844 D76 2.85024 0.00002 0.00021 0.00179 0.00199 2.85224 D77 3.13072 -0.00000 -0.00020 0.00006 -0.00014 3.13057 D78 -0.02952 0.00000 -0.00023 0.00026 0.00003 -0.02949 D79 -0.00993 -0.00000 -0.00003 -0.00015 -0.00018 -0.01011 D80 3.11302 -0.00000 -0.00006 0.00005 -0.00001 3.11301 D81 -3.13389 0.00000 0.00019 -0.00009 0.00010 -3.13379 D82 -0.00111 0.00000 0.00024 -0.00003 0.00021 -0.00090 D83 0.00677 0.00000 0.00002 0.00011 0.00014 0.00691 D84 3.13955 0.00000 0.00008 0.00017 0.00025 3.13979 D85 0.00635 0.00000 -0.00001 0.00007 0.00006 0.00641 D86 3.13848 0.00000 0.00003 0.00012 0.00015 3.13862 D87 -3.11683 -0.00000 0.00002 -0.00013 -0.00011 -3.11695 D88 0.01529 -0.00000 0.00006 -0.00008 -0.00003 0.01526 D89 3.13849 0.00000 0.00011 0.00008 0.00019 3.13868 D90 0.00049 0.00000 0.00005 0.00005 0.00010 0.00059 D91 0.00633 0.00000 0.00008 0.00003 0.00010 0.00644 D92 -3.13166 0.00000 0.00002 -0.00000 0.00002 -3.13165 D93 3.14159 -0.00000 -0.00012 -0.00011 -0.00023 3.14136 D94 0.00377 -0.00000 -0.00013 -0.00003 -0.00016 0.00360 D95 -0.00360 -0.00000 -0.00006 -0.00008 -0.00014 -0.00374 D96 -3.14142 -0.00000 -0.00008 0.00000 -0.00008 -3.14150 D97 -0.00009 0.00000 0.00002 -0.00000 0.00002 -0.00007 D98 -3.13282 -0.00000 -0.00003 -0.00006 -0.00009 -3.13291 D99 3.13772 -0.00000 0.00004 -0.00008 -0.00004 3.13767 D100 0.00498 -0.00000 -0.00001 -0.00014 -0.00015 0.00483 D101 -3.12640 -0.00000 -0.00015 -0.00027 -0.00042 -3.12681 D102 0.01528 -0.00000 -0.00039 0.00003 -0.00036 0.01491 D103 0.00041 -0.00000 -0.00005 0.00027 0.00022 0.00063 D104 -3.14111 0.00000 -0.00029 0.00056 0.00027 -3.14083 D105 -0.01215 0.00000 -0.00002 0.00053 0.00050 -0.01165 D106 3.12648 0.00000 0.00016 0.00022 0.00038 3.12686 D107 -3.13858 0.00000 -0.00013 -0.00002 -0.00015 -3.13874 D108 0.00005 0.00000 0.00006 -0.00034 -0.00028 -0.00023 D109 3.14071 0.00000 0.00003 -0.00004 -0.00001 3.14070 D110 -0.00054 -0.00000 0.00005 -0.00012 -0.00007 -0.00062 D111 -0.00096 -0.00000 0.00027 -0.00034 -0.00007 -0.00103 D112 3.14097 -0.00000 0.00029 -0.00042 -0.00012 3.14084 D113 -3.14106 0.00000 -0.00003 -0.00007 -0.00010 -3.14115 D114 0.00064 -0.00000 0.00001 -0.00005 -0.00005 0.00059 D115 0.00020 0.00000 -0.00005 0.00002 -0.00004 0.00016 D116 -3.14129 0.00000 -0.00001 0.00003 0.00001 -3.14128 D117 0.00026 -0.00000 0.00006 -0.00007 -0.00001 0.00025 D118 -3.14067 -0.00000 0.00011 -0.00006 0.00004 -3.14063 D119 -3.14144 -0.00000 0.00002 -0.00008 -0.00006 -3.14150 D120 0.00081 -0.00000 0.00007 -0.00008 -0.00001 0.00080 D121 3.13829 0.00000 0.00012 -0.00007 0.00005 3.13834 D122 -0.00039 -0.00000 -0.00007 0.00024 0.00017 -0.00022 D123 -0.00394 0.00000 0.00007 -0.00007 -0.00000 -0.00395 D124 3.14056 -0.00000 -0.00011 0.00023 0.00012 3.14068 Item Value Threshold Converged? Maximum Force 0.000218 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.019592 0.000006 NO RMS Displacement 0.003061 0.000004 NO Predicted change in Energy=-1.008547D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967889 7.966213 6.691431 2 9 0 -1.994952 10.815931 2.801329 3 9 0 2.386145 9.361860 -0.036454 4 8 0 1.079686 8.424079 4.478593 5 7 0 1.113575 11.200315 5.092983 6 7 0 2.122599 10.926216 5.944536 7 7 0 2.695611 12.617260 4.557567 8 7 0 -0.490304 7.381387 6.489278 9 7 0 3.769282 4.223923 11.971964 10 6 0 3.044394 11.800867 5.584111 11 6 0 1.472058 12.205583 4.275190 12 6 0 -0.109911 10.432174 5.117132 13 6 0 -0.055967 9.192638 4.184003 14 6 0 -1.354394 8.343014 4.378021 15 6 0 -1.369344 7.120409 3.453356 16 6 0 -1.477769 7.892034 5.806783 17 6 0 -2.186178 7.269438 8.047152 18 6 0 -0.865660 7.029327 7.767038 19 6 0 2.983001 4.701177 11.261077 20 6 0 0.123001 6.437694 8.677955 21 6 0 -0.113579 6.366130 10.058454 22 6 0 0.818074 5.795078 10.908717 23 6 0 2.016910 5.288162 10.387418 24 6 0 2.268849 5.361154 9.011111 25 6 0 1.327371 5.931479 8.169572 26 6 0 0.068447 9.646969 2.734934 27 6 0 1.184603 9.289888 1.977954 28 6 0 1.299292 9.721513 0.665787 29 6 0 0.335834 10.508402 0.055257 30 6 0 -0.782527 10.871456 0.798079 31 6 0 -0.895341 10.439742 2.109199 32 1 0 4.001186 11.854282 6.086294 33 1 0 0.819046 12.603039 3.510675 34 1 0 0.896430 7.978066 5.328767 35 1 0 -2.212362 8.978820 4.142664 36 1 0 -2.736570 7.058398 8.952874 37 1 0 -1.026627 6.775179 10.478371 38 1 0 0.627749 5.746580 11.975419 39 1 0 3.196560 4.968661 8.608555 40 1 0 1.516943 5.981608 7.103203 41 1 0 1.957192 8.675095 2.422568 42 1 0 0.459469 10.827051 -0.973609 43 1 0 -1.569085 11.485023 0.372863 44 1 0 -0.939998 11.084162 4.840480 45 1 0 -0.252035 10.106885 6.149149 46 1 0 -0.488620 6.499610 3.633835 47 1 0 -2.263974 6.518945 3.632937 48 1 0 -1.369581 7.430089 2.405393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919389 0.000000 3 F 8.710795 5.418611 0.000000 4 O 4.635639 4.241175 4.792903 0.000000 5 N 5.447275 3.881028 5.595577 2.843609 0.000000 6 N 5.935700 5.181326 6.187803 3.081776 1.348481 7 N 7.632879 5.322644 5.639009 4.494465 2.190260 8 N 2.553687 5.259375 7.401447 2.755890 4.371073 9 N 9.342282 12.679965 13.134442 9.001436 10.151019 10 C 7.216528 5.840290 6.162207 4.060166 2.080848 11 C 6.597242 4.015415 5.245244 3.807243 1.344567 12 C 4.089917 3.010581 5.825403 2.419777 1.444833 13 C 4.033684 2.882106 4.879017 1.402559 2.494964 14 C 2.845560 3.001931 5.875140 2.437504 3.842683 15 C 3.708889 3.804393 5.595228 2.957771 5.049644 16 C 1.734521 4.224856 7.157768 2.930484 4.262546 17 C 1.713052 6.335048 9.519929 4.973295 5.921763 18 C 2.540483 6.346018 8.769803 4.067380 5.335269 19 C 8.182617 11.564496 12.235703 7.967728 9.153083 20 C 3.979478 7.628199 9.466440 4.742954 6.042832 21 C 4.695125 8.718151 10.822670 6.065796 7.037837 22 C 6.069007 9.942425 11.617984 6.951732 7.945229 23 C 6.758735 10.207841 11.197699 6.754745 7.987528 24 C 6.292111 9.300321 9.893323 5.598155 7.126162 25 C 4.977379 7.982089 8.956975 4.460687 6.105059 26 C 5.262903 2.372445 3.624031 2.357628 3.010910 27 C 6.419671 3.621646 2.346641 2.648364 3.654885 28 C 7.589354 4.075577 1.343035 4.033491 4.671339 29 C 7.836843 3.614976 2.350903 4.946071 5.144154 30 C 6.924438 2.342236 3.607742 4.796215 4.706332 31 C 5.604520 1.352666 4.066178 3.684787 3.676572 32 H 8.003204 6.915406 6.805040 4.783948 3.122921 33 H 6.779250 3.408154 5.054025 4.297499 2.134966 34 H 4.097555 4.775093 5.737572 0.977397 3.238153 35 H 2.844715 2.285043 6.225594 3.355319 4.110962 36 H 2.447808 7.246417 10.599820 6.037225 6.846740 37 H 4.419047 8.729393 11.353390 6.569076 7.291412 38 H 6.765790 10.804666 12.666779 7.973434 8.794724 39 H 7.117662 9.739930 9.731041 5.785988 7.451951 40 H 4.921578 7.362758 7.947095 3.611847 5.607013 41 H 6.556076 4.510663 2.588907 2.249504 3.770882 42 H 8.870400 4.502717 2.595596 5.990446 6.113160 43 H 7.366341 2.554700 4.507683 5.765621 5.436659 44 H 4.154512 2.311497 6.149312 3.359483 2.072296 45 H 3.500344 3.840366 6.765852 2.719573 2.043519 46 H 4.200784 4.646798 5.470629 2.622362 5.176174 47 H 3.456076 4.384978 6.570404 3.940144 5.954394 48 H 4.605663 3.465801 4.878508 3.359327 5.253933 6 7 8 9 10 6 N 0.000000 7 N 2.260897 0.000000 8 N 4.437320 6.426190 0.000000 9 N 9.163088 11.250517 7.627155 0.000000 10 C 1.320843 1.357180 5.731075 9.936811 0.000000 11 C 2.201522 1.321475 5.659144 11.323624 2.085500 12 C 2.431620 3.599815 3.366717 10.028920 3.470019 13 C 3.294073 4.408941 2.963709 9.998649 4.286654 14 C 4.606123 5.891005 2.475638 10.044248 5.723699 15 C 5.734440 6.925208 3.171379 10.361553 6.777012 16 C 4.710401 6.426927 1.304472 8.887971 5.981515 17 C 6.029807 8.037926 2.305535 7.755438 7.345699 18 C 5.238030 7.362632 1.377501 6.858162 6.543798 19 C 8.231464 10.377090 6.482086 1.162484 9.090507 20 C 5.622881 7.860213 2.461098 5.389494 6.846169 21 C 6.535992 8.787942 3.729837 4.829822 7.715498 22 C 7.257648 9.508123 4.874389 3.508369 8.329312 23 C 7.178998 9.389540 5.085588 2.591177 8.157378 24 C 6.355721 8.524509 4.248988 3.508738 7.335919 25 C 5.525447 7.721290 2.868721 4.830824 6.639465 26 C 4.019647 4.364242 4.420426 11.332622 4.649016 27 C 4.392172 4.473136 5.176846 11.498904 4.771604 28 C 5.476708 5.047871 6.526246 12.812259 5.617740 29 C 6.168526 5.503329 7.201205 13.902919 6.290866 30 C 5.910057 5.411009 6.682494 13.775499 6.198002 31 C 4.904531 4.861175 5.357488 12.556641 5.426710 32 H 2.100117 2.150271 6.351588 9.639360 1.081893 33 H 3.230272 2.148878 6.152407 12.268124 3.145598 34 H 3.251807 5.035267 1.904165 8.153461 4.392352 35 H 5.082418 6.123609 3.320222 10.940157 6.138013 36 H 6.900843 8.929068 3.349528 7.712021 8.201166 37 H 6.906836 9.112676 4.070379 5.633868 8.110766 38 H 8.089175 10.320214 5.832698 3.491093 9.129259 39 H 6.613837 8.669631 4.889329 3.492158 7.473249 40 H 5.114535 7.204262 2.522959 5.645115 6.205201 41 H 4.183200 4.543583 4.919558 10.690536 4.576878 42 H 7.115937 6.228891 8.274620 14.904496 7.115746 43 H 6.707036 6.081228 7.444067 14.688801 6.967141 44 H 3.259353 3.955765 4.078149 10.958934 4.116070 45 H 2.520329 4.186136 2.756954 9.202467 3.749039 46 H 5.634948 6.958322 2.988493 9.634982 6.662514 47 H 6.633969 7.914662 3.471080 10.545457 7.738511 48 H 6.078137 6.932848 4.177753 11.322839 6.977902 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379499 1.552447 0.000000 14 C 4.787362 2.541576 1.563782 0.000000 15 C 5.882854 3.914347 2.559870 1.532969 0.000000 16 C 5.445545 2.966305 2.519227 1.503318 2.479068 17 C 7.209432 4.785268 4.812526 3.912409 4.668231 18 C 6.667200 4.378645 4.263058 3.667434 4.343944 19 C 10.363478 8.953127 8.915914 8.913609 9.260459 20 C 7.380571 5.356265 5.274215 4.929743 5.476278 21 C 8.370161 6.399171 6.519328 6.141255 6.765590 22 C 9.248024 7.477049 7.584796 7.339045 7.881859 23 C 9.246994 7.665516 7.617355 7.537284 7.931271 24 C 8.361222 6.821790 6.586805 6.594307 6.871685 25 C 7.385901 5.624894 5.332311 5.232898 5.561342 26 C 3.299851 2.514603 1.523712 2.534661 2.994474 27 C 3.723063 3.582600 2.532809 3.619862 3.661434 28 C 4.385001 4.722856 3.807135 4.766864 4.653805 29 C 4.688205 5.082035 4.351010 5.121725 5.092465 30 C 4.353544 4.393131 3.848481 4.419959 4.633056 31 C 3.662552 3.108797 2.562153 3.123228 3.612396 32 H 3.130495 4.456768 5.211866 6.627928 7.627877 33 H 1.081146 2.855927 3.584669 4.860446 5.903521 34 H 4.394687 2.660857 1.921647 2.470488 3.063735 35 H 4.899440 2.735348 2.167364 1.093505 2.153954 36 H 8.129378 5.744094 5.872201 4.948730 5.667262 37 H 8.614648 6.554148 6.812147 6.307123 7.041837 38 H 10.085886 8.338766 8.546867 8.269873 8.860098 39 H 8.609587 7.278238 6.928027 7.070703 7.214816 40 H 6.836486 5.137964 4.615895 4.609493 4.790501 41 H 4.016455 3.823731 2.724576 3.860139 3.813845 42 H 5.520468 6.130028 5.434881 6.172558 6.056547 43 H 4.999591 5.074029 4.697802 5.095057 5.345951 44 H 2.719403 1.091177 2.188684 2.810602 4.221349 45 H 3.299811 1.091362 2.176256 2.731909 4.175490 46 H 6.067432 4.220030 2.782494 2.168298 1.092538 47 H 6.834345 4.707036 3.511069 2.170188 1.092873 48 H 5.863138 4.237076 2.827652 2.173689 1.092761 16 17 18 19 20 16 C 0.000000 17 C 2.430786 0.000000 18 C 2.227451 1.371088 0.000000 19 C 7.734944 6.606489 5.695681 0.000000 20 C 3.594606 2.534170 1.468758 4.227010 0.000000 21 C 4.718697 3.026049 2.501209 3.715801 1.402451 22 C 5.974767 4.403160 3.772065 2.451058 2.423299 23 C 6.322590 5.202715 4.266996 1.428693 2.798317 24 C 5.541679 4.941460 3.762401 2.451108 2.423756 25 C 4.158769 3.761668 2.485295 3.716471 1.401860 26 C 3.860938 6.241445 5.748625 10.278648 6.754400 27 C 4.868486 7.230459 6.544251 10.510323 7.358806 28 C 6.122818 8.523245 7.897003 11.844780 8.738533 29 C 6.573781 8.984532 8.545123 12.895804 9.537656 30 C 5.869194 8.215463 7.958346 12.717149 9.086841 31 C 4.527932 6.853930 6.606282 11.477348 7.758992 32 H 6.767310 7.946649 7.056295 8.887181 7.148178 33 H 5.721978 7.619598 7.212567 11.277891 8.074449 34 H 2.423370 4.170640 3.154400 7.091127 3.766696 35 H 2.118968 4.262358 4.330152 9.796011 5.699132 36 H 3.489616 1.080650 2.215255 6.602862 2.939048 37 H 4.824378 2.738554 2.727971 4.581619 2.162646 38 H 6.862087 5.066415 4.646093 2.674016 3.406711 39 H 6.184285 5.880698 4.632076 2.674515 3.407292 40 H 3.781366 4.032697 2.686111 4.590942 2.151960 41 H 4.885187 7.125961 6.264217 9.744924 6.892031 42 H 7.638123 10.051376 9.621724 13.913377 10.608126 43 H 6.515013 8.777623 8.661516 13.612320 9.864747 44 H 3.378257 5.136907 5.001195 9.866938 6.119300 45 H 2.554447 3.923572 3.530646 8.112887 4.471965 46 H 2.763867 4.790793 4.184032 8.570959 5.081443 47 H 2.688698 4.478234 4.393923 9.435229 5.581797 48 H 3.434319 5.702813 5.400165 10.237923 6.523624 21 22 23 24 25 21 C 0.000000 22 C 1.384566 0.000000 23 C 2.410231 1.402114 0.000000 24 C 2.789779 2.427745 1.401079 0.000000 25 C 2.415188 2.789426 2.410012 1.385582 0.000000 26 C 8.026892 9.066958 9.019768 7.912040 6.702615 27 C 8.690692 9.597217 9.350168 8.128705 7.045242 28 C 10.073579 10.980258 10.708860 9.465579 8.406660 29 C 10.836252 11.842532 11.697456 10.508950 9.368751 30 C 10.319884 11.426134 11.444013 10.350276 9.121072 31 C 8.966388 10.096544 10.175897 9.134579 7.873564 32 H 7.926485 8.372689 8.096354 7.329138 6.824143 33 H 9.090777 10.053822 10.110978 9.208779 8.153123 34 H 5.097882 5.992280 5.837894 4.721379 3.527663 35 H 6.799089 8.068409 8.396704 7.541255 6.167008 36 H 2.929441 4.249328 5.271359 5.285664 4.289420 37 H 1.085038 2.132772 3.388600 3.874594 3.403481 38 H 2.146663 1.084633 2.159088 3.410115 3.874032 39 H 3.874551 3.410411 2.158242 1.084781 2.147927 40 H 3.397053 3.873647 3.393656 2.142530 1.084248 41 H 8.241734 9.033649 8.655271 7.381614 6.399388 42 H 11.913631 12.908873 12.734906 11.525819 10.407576 43 H 11.051346 12.209759 12.310636 11.262807 10.000999 44 H 7.083081 8.239461 8.550171 7.774553 6.540180 45 H 5.412493 6.510783 6.806696 6.088320 4.900066 46 H 6.436941 7.424804 7.304531 6.149375 4.918690 47 H 6.777523 7.934732 8.090970 7.128233 5.815835 48 H 7.828083 8.931159 8.931343 7.820112 6.537977 26 27 28 29 30 26 C 0.000000 27 C 1.395109 0.000000 28 C 2.408714 1.386086 0.000000 29 C 2.827407 2.429393 1.385711 0.000000 30 C 2.444367 2.786227 2.381982 1.390799 0.000000 31 C 1.396037 2.380243 2.723179 2.395660 1.384970 32 H 5.618744 5.602474 6.421123 7.184679 7.198269 33 H 3.146986 3.668764 4.077648 4.069511 3.594662 34 H 3.193550 3.609968 4.994525 5.875949 5.631850 35 H 2.762285 4.040063 4.997197 5.053694 4.100336 36 H 7.295999 8.306905 9.594591 10.025457 9.211862 37 H 8.331097 9.136213 10.506073 11.155024 10.514139 38 H 10.045517 10.621413 12.006616 12.839409 12.376840 39 H 8.134561 8.166140 9.448639 10.584488 10.567860 40 H 5.883433 6.109284 7.448126 8.459340 8.303780 41 H 2.146968 1.082842 2.148046 3.404993 3.868983 42 H 3.911365 3.405937 2.148287 1.084152 2.164117 43 H 3.411647 3.870108 3.379846 2.164112 1.084411 44 H 2.741498 3.990915 4.929431 4.985741 4.051056 45 H 3.459928 4.486679 5.711601 6.135335 5.431386 46 H 3.320274 3.650654 4.731448 5.436576 5.219285 47 H 4.003890 4.723323 5.635361 5.956053 5.401432 48 H 2.662908 3.188325 3.924250 4.231736 3.843320 31 32 33 34 35 31 C 0.000000 32 H 6.464842 0.000000 33 H 3.095660 4.161785 0.000000 34 H 4.431242 5.023784 4.970092 0.000000 35 H 2.829102 7.117173 4.766950 3.474613 0.000000 36 H 7.852356 8.753008 8.544178 5.213313 5.205856 37 H 9.137247 8.388476 9.269263 5.627033 6.811988 38 H 11.031222 9.130492 10.894930 7.016388 8.936758 39 H 9.429634 7.377059 9.482861 5.010401 8.079727 40 H 7.115767 6.457079 7.565491 2.742171 5.626348 41 H 3.368846 5.263842 4.231796 3.171287 4.520638 42 H 3.389575 7.964997 4.836552 6.930194 6.060601 43 H 2.135745 7.987964 4.098658 6.552747 4.572336 44 H 2.806629 5.153681 2.677612 3.641253 2.557014 45 H 4.104368 4.598613 3.786759 2.554187 3.023474 46 H 4.244358 7.405770 6.243157 2.641400 3.062136 47 H 4.423526 8.587026 6.821742 3.872083 2.512662 48 H 3.061151 7.871954 5.724609 3.739144 2.475269 36 37 38 39 40 36 H 0.000000 37 H 2.308952 0.000000 38 H 4.709064 2.456853 0.000000 39 H 6.299809 4.959337 4.305777 0.000000 40 H 4.761632 4.300147 4.958265 2.472500 0.000000 41 H 8.203049 8.798228 10.079711 7.317111 5.418213 42 H 11.088393 12.238218 13.911032 11.559855 9.477945 43 H 9.724948 11.162355 13.129170 11.532604 9.225434 44 H 6.028783 7.096523 9.047373 8.289079 6.098567 45 H 4.829809 5.517464 7.330190 6.659041 4.588835 46 H 5.801526 6.871176 8.449577 6.377475 4.040684 47 H 5.368062 6.961081 8.863160 7.548350 5.160117 48 H 6.698979 8.106756 9.920127 8.086252 5.700836 41 42 43 44 45 41 H 0.000000 42 H 4.290466 0.000000 43 H 4.952941 2.522092 0.000000 44 H 4.477009 5.985670 4.529464 0.000000 45 H 4.562688 7.194342 6.082711 1.772280 0.000000 46 H 3.490259 6.391726 6.054394 4.762127 4.404000 47 H 4.892057 6.870021 5.981044 4.904312 4.822088 48 H 3.552148 5.128589 4.540207 4.412079 4.736017 46 47 48 46 H 0.000000 47 H 1.775459 0.000000 48 H 1.775092 1.771154 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302379 0.0724942 0.0656565 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0656018338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.001790 0.001108 -0.001292 Rot= 1.000000 -0.000039 -0.000008 0.000047 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1285. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2813 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1285. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3632 726. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157704 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005565 0.000125521 0.000037264 2 9 0.000014388 0.000010260 -0.000011296 3 9 0.000029581 -0.000008940 -0.000016210 4 8 0.000001969 0.000018703 -0.000003501 5 7 -0.000121422 0.000063551 -0.000049883 6 7 0.000033489 0.000081707 -0.000046299 7 7 0.000016505 0.000011186 0.000071662 8 7 -0.000073095 0.000041966 0.000007577 9 7 -0.000012777 -0.000030057 0.000005700 10 6 0.000123674 -0.000043580 0.000040444 11 6 -0.000049521 -0.000102284 -0.000008513 12 6 0.000007199 -0.000075324 -0.000019688 13 6 -0.000028807 0.000076323 -0.000043241 14 6 -0.000051558 -0.000048790 0.000002704 15 6 0.000046578 0.000009292 -0.000007006 16 6 0.000084517 -0.000081327 -0.000050030 17 6 -0.000010124 -0.000082523 -0.000059563 18 6 0.000034109 0.000020924 0.000059968 19 6 0.000044536 0.000041751 0.000001527 20 6 0.000004816 0.000008678 0.000017840 21 6 0.000004815 -0.000008286 -0.000066899 22 6 0.000060523 -0.000030136 -0.000011854 23 6 -0.000048543 -0.000008371 0.000012842 24 6 0.000003474 -0.000017337 0.000037579 25 6 -0.000042293 0.000029135 0.000015676 26 6 -0.000008130 -0.000038209 0.000028241 27 6 0.000005161 0.000014935 -0.000008881 28 6 -0.000041550 0.000011124 0.000062582 29 6 0.000000462 -0.000009504 -0.000013254 30 6 0.000007582 0.000001217 -0.000022318 31 6 0.000001240 0.000017772 0.000055951 32 1 0.000015254 0.000009471 0.000001573 33 1 -0.000019583 0.000000702 0.000002304 34 1 0.000001872 -0.000008282 -0.000010981 35 1 0.000001842 -0.000016649 0.000005143 36 1 0.000009551 -0.000005681 -0.000007816 37 1 -0.000000949 -0.000003209 -0.000004249 38 1 0.000011119 -0.000004044 -0.000010928 39 1 -0.000013676 0.000002941 0.000014431 40 1 -0.000016113 0.000009442 -0.000001750 41 1 0.000009540 -0.000004877 -0.000009990 42 1 -0.000001539 0.000002235 0.000002979 43 1 0.000002275 0.000001183 0.000001740 44 1 0.000001353 0.000008194 -0.000023165 45 1 0.000008211 0.000016578 0.000017771 46 1 -0.000017734 -0.000001808 -0.000008528 47 1 -0.000020720 -0.000010360 -0.000000008 48 1 -0.000001936 0.000004788 0.000012352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125521 RMS 0.000036161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101448 RMS 0.000022493 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= -6.62D-07 DEPred=-1.01D-06 R= 6.56D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-02 DXNew= 1.7838D-01 4.2688D-02 Trust test= 6.56D-01 RLast= 1.42D-02 DXMaxT set to 1.06D-01 ITU= 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00227 0.00303 0.00337 0.00658 0.00809 Eigenvalues --- 0.00945 0.01141 0.01286 0.01584 0.01626 Eigenvalues --- 0.01802 0.01872 0.02056 0.02075 0.02081 Eigenvalues --- 0.02140 0.02147 0.02164 0.02183 0.02183 Eigenvalues --- 0.02188 0.02212 0.02215 0.02219 0.02236 Eigenvalues --- 0.02244 0.02254 0.02262 0.02269 0.02276 Eigenvalues --- 0.02384 0.02482 0.02502 0.02706 0.03149 Eigenvalues --- 0.04131 0.04489 0.04671 0.05132 0.05429 Eigenvalues --- 0.05571 0.05628 0.05903 0.05995 0.06394 Eigenvalues --- 0.06876 0.08281 0.08577 0.09603 0.12754 Eigenvalues --- 0.15631 0.15770 0.15847 0.15985 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16007 0.16026 0.16201 0.16939 0.18174 Eigenvalues --- 0.18895 0.19272 0.21305 0.22028 0.22057 Eigenvalues --- 0.22397 0.22888 0.23035 0.23423 0.23663 Eigenvalues --- 0.23931 0.24596 0.24884 0.24896 0.24977 Eigenvalues --- 0.25019 0.25123 0.25199 0.25828 0.26234 Eigenvalues --- 0.27715 0.27854 0.29299 0.30064 0.30692 Eigenvalues --- 0.31510 0.33018 0.33746 0.34380 0.34468 Eigenvalues --- 0.34525 0.34593 0.34710 0.34791 0.35330 Eigenvalues --- 0.35419 0.35451 0.35483 0.35489 0.35506 Eigenvalues --- 0.35668 0.35823 0.35891 0.35994 0.36243 Eigenvalues --- 0.38903 0.40232 0.41001 0.41729 0.42451 Eigenvalues --- 0.43018 0.43114 0.45503 0.46350 0.46714 Eigenvalues --- 0.46867 0.46963 0.47219 0.47479 0.47719 Eigenvalues --- 0.47860 0.48128 0.50257 0.50778 0.52308 Eigenvalues --- 0.52855 0.53980 0.54492 0.56810 0.60035 Eigenvalues --- 0.63194 0.66095 1.26298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.25360450D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91822 0.56905 -0.13904 -0.74602 0.22897 RFO-DIIS coefs: 0.54371 -0.05987 -0.17277 -0.11174 -0.03051 Iteration 1 RMS(Cart)= 0.00324322 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27777 0.00002 -0.00002 0.00011 0.00008 3.27785 R2 3.23720 0.00001 0.00005 0.00001 0.00006 3.23726 R3 2.55617 -0.00001 0.00013 -0.00011 0.00002 2.55619 R4 2.53797 0.00004 -0.00009 0.00013 0.00003 2.53800 R5 2.65045 -0.00001 -0.00030 0.00025 -0.00005 2.65040 R6 1.84701 -0.00001 -0.00026 0.00005 -0.00021 1.84680 R7 2.54826 0.00007 0.00011 -0.00007 0.00004 2.54830 R8 2.54086 -0.00008 0.00001 -0.00005 -0.00004 2.54082 R9 2.73034 0.00001 -0.00015 0.00013 -0.00002 2.73032 R10 2.49603 -0.00000 0.00005 -0.00006 -0.00001 2.49603 R11 2.56470 -0.00001 -0.00012 0.00012 -0.00000 2.56470 R12 2.49723 0.00010 0.00005 -0.00001 0.00005 2.49727 R13 2.46509 -0.00003 -0.00006 -0.00000 -0.00006 2.46503 R14 2.60310 0.00002 -0.00003 0.00004 0.00002 2.60312 R15 2.19678 0.00001 -0.00008 0.00008 0.00000 2.19678 R16 2.04448 0.00001 0.00004 -0.00003 0.00001 2.04449 R17 2.04307 0.00001 0.00004 -0.00002 0.00002 2.04309 R18 2.93370 -0.00003 -0.00011 -0.00002 -0.00013 2.93357 R19 2.06203 0.00001 0.00009 -0.00008 0.00002 2.06204 R20 2.06238 0.00001 0.00010 -0.00007 0.00004 2.06241 R21 2.95512 0.00003 -0.00022 0.00021 -0.00001 2.95511 R22 2.87940 -0.00006 0.00012 -0.00028 -0.00016 2.87924 R23 2.89689 0.00000 -0.00001 0.00000 -0.00001 2.89688 R24 2.84086 -0.00000 0.00003 -0.00010 -0.00007 2.84079 R25 2.06642 -0.00001 0.00008 -0.00008 -0.00000 2.06642 R26 2.06460 -0.00001 0.00001 -0.00003 -0.00003 2.06457 R27 2.06523 0.00002 0.00003 0.00001 0.00004 2.06527 R28 2.06502 -0.00001 0.00001 -0.00002 -0.00001 2.06501 R29 2.59098 -0.00001 0.00001 -0.00002 -0.00000 2.59098 R30 2.04213 -0.00001 0.00001 -0.00003 -0.00002 2.04211 R31 2.77555 0.00001 -0.00006 0.00011 0.00004 2.77559 R32 2.69984 0.00002 0.00013 -0.00010 0.00003 2.69987 R33 2.65025 -0.00004 -0.00009 0.00002 -0.00006 2.65019 R34 2.64913 -0.00005 -0.00011 0.00006 -0.00005 2.64908 R35 2.61645 0.00004 -0.00004 0.00008 0.00005 2.61650 R36 2.05043 -0.00000 0.00004 -0.00004 -0.00001 2.05042 R37 2.64961 -0.00006 -0.00006 -0.00002 -0.00008 2.64953 R38 2.04966 -0.00001 0.00003 -0.00004 -0.00002 2.04964 R39 2.64766 -0.00003 -0.00006 0.00002 -0.00004 2.64761 R40 2.61837 0.00004 -0.00003 0.00007 0.00004 2.61841 R41 2.04994 -0.00002 0.00002 -0.00005 -0.00003 2.04991 R42 2.04893 -0.00000 0.00002 -0.00002 -0.00001 2.04893 R43 2.63637 -0.00000 -0.00005 0.00004 -0.00000 2.63637 R44 2.63813 -0.00001 0.00006 -0.00011 -0.00005 2.63807 R45 2.61932 -0.00004 0.00004 -0.00008 -0.00005 2.61928 R46 2.04627 0.00001 -0.00003 0.00004 0.00001 2.04628 R47 2.61861 -0.00001 -0.00006 0.00007 0.00001 2.61862 R48 2.62823 -0.00000 0.00004 -0.00005 -0.00001 2.62822 R49 2.04875 -0.00000 -0.00003 0.00002 -0.00000 2.04875 R50 2.61721 0.00002 -0.00006 0.00008 0.00003 2.61724 R51 2.04924 -0.00000 0.00002 -0.00002 -0.00000 2.04924 A1 1.56501 -0.00001 0.00011 -0.00016 -0.00005 1.56496 A2 1.85557 0.00001 -0.00003 0.00026 0.00023 1.85580 A3 1.91406 -0.00005 -0.00031 0.00024 -0.00007 1.91398 A4 2.11182 0.00004 0.00047 -0.00037 0.00011 2.11193 A5 2.25676 0.00001 -0.00015 0.00011 -0.00004 2.25673 A6 1.78778 0.00009 0.00050 -0.00038 0.00012 1.78790 A7 1.78460 0.00005 0.00042 -0.00034 0.00008 1.78468 A8 1.95961 0.00004 0.00004 0.00004 0.00007 1.95968 A9 2.01018 -0.00010 -0.00055 0.00042 -0.00013 2.01005 A10 2.12142 0.00006 0.00030 -0.00020 0.00009 2.12151 A11 2.15156 0.00004 0.00025 -0.00022 0.00003 2.15160 A12 1.92816 0.00000 -0.00006 0.00006 0.00000 1.92816 A13 2.14589 -0.00002 0.00011 -0.00012 -0.00001 2.14588 A14 2.20908 0.00001 -0.00005 0.00005 0.00000 2.20909 A15 1.96602 0.00001 0.00012 -0.00008 0.00004 1.96606 A16 1.89894 -0.00001 -0.00019 -0.00007 -0.00026 1.89867 A17 1.85933 -0.00001 0.00014 -0.00001 0.00013 1.85945 A18 1.92956 -0.00001 -0.00016 0.00002 -0.00014 1.92942 A19 1.91233 0.00002 -0.00002 0.00018 0.00016 1.91249 A20 1.89523 0.00001 0.00013 -0.00004 0.00008 1.89532 A21 1.91708 0.00001 0.00005 -0.00003 0.00003 1.91711 A22 1.92679 -0.00001 0.00001 0.00001 0.00002 1.92682 A23 1.87237 -0.00002 -0.00026 0.00012 -0.00014 1.87223 A24 1.90750 0.00000 -0.00003 0.00007 0.00004 1.90754 A25 1.91388 -0.00002 0.00028 -0.00025 0.00003 1.91390 A26 1.92601 0.00003 -0.00005 0.00007 0.00002 1.92602 A27 1.94612 0.00000 0.00009 -0.00007 0.00002 1.94614 A28 1.92735 -0.00001 0.00056 -0.00066 -0.00010 1.92725 A29 1.88479 0.00000 -0.00048 0.00048 -0.00000 1.88479 A30 1.91051 0.00002 -0.00041 0.00046 0.00005 1.91056 A31 1.90312 -0.00001 0.00003 -0.00008 -0.00005 1.90307 A32 1.89082 -0.00000 0.00021 -0.00013 0.00008 1.89090 A33 1.92375 0.00002 -0.00019 0.00031 0.00013 1.92388 A34 1.92601 -0.00000 0.00004 -0.00010 -0.00006 1.92595 A35 1.93098 -0.00001 0.00019 -0.00021 -0.00002 1.93096 A36 1.89656 -0.00001 -0.00006 0.00001 -0.00005 1.89651 A37 1.89613 -0.00000 -0.00009 0.00009 -0.00000 1.89613 A38 1.88954 0.00000 0.00011 -0.00010 0.00001 1.88954 A39 1.98255 -0.00002 -0.00008 0.00008 -0.00001 1.98255 A40 2.14409 -0.00005 0.00018 -0.00023 -0.00005 2.14404 A41 2.15623 0.00006 -0.00009 0.00017 0.00008 2.15630 A42 1.92735 0.00002 -0.00017 0.00023 0.00006 1.92740 A43 2.10635 -0.00000 0.00008 -0.00006 0.00002 2.10637 A44 2.24921 -0.00002 0.00010 -0.00015 -0.00005 2.24916 A45 1.99017 -0.00004 0.00010 -0.00018 -0.00008 1.99009 A46 2.08842 0.00002 -0.00012 0.00015 0.00003 2.08845 A47 2.20450 0.00002 0.00002 0.00003 0.00005 2.20455 A48 2.11471 0.00003 0.00009 0.00006 0.00015 2.11486 A49 2.09306 -0.00001 -0.00007 0.00001 -0.00006 2.09300 A50 2.07541 -0.00003 -0.00002 -0.00006 -0.00008 2.07533 A51 2.10834 0.00002 0.00001 0.00004 0.00005 2.10839 A52 2.09863 -0.00001 -0.00003 0.00001 -0.00003 2.09860 A53 2.07607 -0.00000 0.00002 -0.00004 -0.00002 2.07605 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-0.00067 0.00115 0.00048 -1.10158 D62 0.98872 -0.00000 -0.00039 0.00082 0.00043 0.98915 D63 2.36948 -0.00003 -0.00338 -0.00024 -0.00362 2.36586 D64 -0.80064 -0.00001 -0.00323 0.00061 -0.00261 -0.80326 D65 -1.76470 -0.00002 -0.00318 -0.00045 -0.00363 -1.76832 D66 1.34836 0.00000 -0.00302 0.00040 -0.00262 1.34575 D67 0.30864 -0.00002 -0.00325 -0.00036 -0.00361 0.30503 D68 -2.86148 0.00000 -0.00310 0.00049 -0.00261 -2.86409 D69 -0.01192 -0.00005 -0.00052 -0.00071 -0.00123 -0.01316 D70 -3.13900 -0.00004 0.00004 -0.00072 -0.00068 -3.13967 D71 3.10414 -0.00000 -0.00014 0.00016 0.00003 3.10417 D72 -0.02293 0.00001 0.00043 0.00015 0.00058 -0.02235 D73 2.86842 0.00002 0.00110 0.00093 0.00203 2.87045 D74 -0.27409 0.00002 0.00088 0.00107 0.00194 -0.27215 D75 -0.28844 0.00001 0.00051 0.00094 0.00145 -0.28699 D76 2.85224 0.00000 0.00028 0.00108 0.00136 2.85360 D77 3.13057 0.00000 -0.00025 0.00020 -0.00005 3.13052 D78 -0.02949 0.00000 -0.00026 0.00024 -0.00003 -0.02952 D79 -0.01011 0.00000 -0.00003 0.00007 0.00004 -0.01007 D80 3.11301 0.00000 -0.00004 0.00010 0.00007 3.11308 D81 -3.13379 0.00000 0.00025 -0.00014 0.00011 -3.13368 D82 -0.00090 0.00000 0.00032 -0.00012 0.00020 -0.00070 D83 0.00691 -0.00000 0.00002 -0.00001 0.00002 0.00692 D84 3.13979 -0.00000 0.00010 0.00001 0.00011 3.13990 D85 0.00641 -0.00000 -0.00001 -0.00005 -0.00007 0.00635 D86 3.13862 -0.00000 0.00003 -0.00007 -0.00005 3.13858 D87 -3.11695 -0.00000 -0.00001 -0.00008 -0.00009 -3.11704 D88 0.01526 -0.00000 0.00003 -0.00010 -0.00007 0.01519 D89 3.13868 -0.00000 0.00013 -0.00011 0.00002 3.13870 D90 0.00059 -0.00000 0.00006 -0.00003 0.00003 0.00062 D91 0.00644 -0.00000 0.00009 -0.00009 -0.00000 0.00644 D92 -3.13165 -0.00000 0.00002 -0.00001 0.00001 -3.13164 D93 3.14136 0.00000 -0.00014 0.00017 0.00004 3.14140 D94 0.00360 0.00000 -0.00014 0.00010 -0.00004 0.00356 D95 -0.00374 0.00000 -0.00006 0.00009 0.00003 -0.00372 D96 -3.14150 0.00000 -0.00006 0.00001 -0.00005 -3.14155 D97 -0.00007 -0.00000 0.00002 -0.00007 -0.00005 -0.00012 D98 -3.13291 -0.00000 -0.00005 -0.00009 -0.00014 -3.13306 D99 3.13767 0.00000 0.00002 0.00001 0.00003 3.13770 D100 0.00483 0.00000 -0.00005 -0.00001 -0.00007 0.00476 D101 -3.12681 0.00000 -0.00021 0.00013 -0.00008 -3.12689 D102 0.01491 0.00001 -0.00045 0.00039 -0.00006 0.01485 D103 0.00063 -0.00001 -0.00001 -0.00017 -0.00018 0.00045 D104 -3.14083 -0.00001 -0.00025 0.00010 -0.00015 -3.14099 D105 -0.01165 0.00000 0.00024 -0.00033 -0.00009 -0.01173 D106 3.12686 -0.00000 0.00019 0.00001 0.00019 3.12706 D107 -3.13874 0.00001 0.00004 -0.00003 0.00001 -3.13873 D108 -0.00023 0.00001 -0.00002 0.00031 0.00029 0.00007 D109 3.14070 0.00000 -0.00003 0.00005 0.00002 3.14072 D110 -0.00062 0.00000 0.00009 -0.00015 -0.00007 -0.00068 D111 -0.00103 -0.00000 0.00022 -0.00022 0.00000 -0.00103 D112 3.14084 -0.00000 0.00033 -0.00042 -0.00009 3.14076 D113 -3.14115 0.00000 -0.00002 0.00014 0.00011 -3.14104 D114 0.00059 -0.00000 0.00006 -0.00008 -0.00002 0.00057 D115 0.00016 0.00001 -0.00014 0.00034 0.00020 0.00036 D116 -3.14128 0.00000 -0.00006 0.00012 0.00007 -3.14121 D117 0.00025 -0.00000 0.00011 -0.00020 -0.00009 0.00016 D118 -3.14063 -0.00001 0.00011 -0.00021 -0.00010 -3.14073 D119 -3.14150 0.00000 0.00003 0.00002 0.00005 -3.14145 D120 0.00080 -0.00000 0.00002 0.00001 0.00003 0.00084 D121 3.13834 -0.00001 -0.00009 0.00021 0.00012 3.13846 D122 -0.00022 -0.00000 -0.00004 -0.00012 -0.00016 -0.00038 D123 -0.00395 -0.00000 -0.00009 0.00022 0.00013 -0.00382 D124 3.14068 -0.00000 -0.00003 -0.00011 -0.00015 3.14053 Item Value Threshold Converged? Maximum Force 0.000101 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.015719 0.000006 NO RMS Displacement 0.003244 0.000004 NO Predicted change in Energy=-6.043277D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965802 7.972034 6.693801 2 9 0 -1.994515 10.815208 2.800735 3 9 0 2.387433 9.360667 -0.035496 4 8 0 1.080766 8.425711 4.479789 5 7 0 1.112235 11.203387 5.091021 6 7 0 2.123162 10.930521 5.940745 7 7 0 2.691206 12.623011 4.553652 8 7 0 -0.489782 7.381093 6.490163 9 7 0 3.766389 4.215605 11.971055 10 6 0 3.043131 11.806583 5.579094 11 6 0 1.467861 12.209459 4.273005 12 6 0 -0.110081 10.433457 5.116887 13 6 0 -0.055276 9.193414 4.184594 14 6 0 -1.353243 8.343155 4.378862 15 6 0 -1.367243 7.119888 3.455066 16 6 0 -1.476611 7.893203 5.807907 17 6 0 -2.185048 7.272868 8.048881 18 6 0 -0.865068 7.030351 7.768316 19 6 0 2.981042 4.694995 11.260570 20 6 0 0.122899 6.436944 8.678870 21 6 0 -0.113826 6.364177 10.059247 22 6 0 0.817217 5.791383 10.909045 23 6 0 2.015578 5.283801 10.387416 24 6 0 2.267655 5.357937 9.011218 25 6 0 1.326817 5.930065 8.170151 26 6 0 0.069243 9.646826 2.735336 27 6 0 1.185645 9.289660 1.978764 28 6 0 1.300331 9.720419 0.666339 29 6 0 0.336623 10.506441 0.055080 30 6 0 -0.781895 10.869696 0.797558 31 6 0 -0.894658 10.438948 2.109016 32 1 0 4.000688 11.861287 6.079694 33 1 0 0.812940 12.606287 3.509786 34 1 0 0.897363 7.979042 5.329457 35 1 0 -2.211525 8.978267 4.142775 36 1 0 -2.735340 7.063273 8.954988 37 1 0 -1.026535 6.773629 10.479500 38 1 0 0.626770 5.742017 11.975676 39 1 0 3.195030 4.964970 8.608389 40 1 0 1.516487 5.981241 7.103853 41 1 0 1.958452 8.675464 2.423835 42 1 0 0.460251 10.824372 -0.974005 43 1 0 -1.568636 11.482691 0.371860 44 1 0 -0.941181 11.084171 4.840246 45 1 0 -0.250995 10.108848 6.149304 46 1 0 -0.486529 6.499374 3.636482 47 1 0 -2.261859 6.518333 3.634545 48 1 0 -1.366929 7.428834 2.406895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917621 0.000000 3 F 8.710274 5.418614 0.000000 4 O 4.634909 4.241023 4.792632 0.000000 5 N 5.444349 3.879174 5.594901 2.844306 0.000000 6 N 5.934416 5.179597 6.184638 3.081405 1.348503 7 N 7.629781 5.319479 5.638745 4.496254 2.190262 8 N 2.553694 5.260156 7.401439 2.756710 4.374242 9 N 9.342513 12.682174 13.135084 9.003145 10.159158 10 C 7.214819 5.837806 6.159226 4.060744 2.080966 11 C 6.593435 4.012426 5.246372 3.809114 1.344545 12 C 4.086613 3.010213 5.825418 2.419722 1.444824 13 C 4.032251 2.882002 4.878930 1.402533 2.494932 14 C 2.845527 3.002126 5.874908 2.437499 3.842744 15 C 3.710923 3.804867 5.594882 2.957698 5.049666 16 C 1.734564 4.224858 7.157489 2.930467 4.263024 17 C 1.713083 6.334628 9.519645 4.973229 5.921992 18 C 2.540558 6.346468 8.769756 4.067888 5.337777 19 C 8.182867 11.566416 12.236092 7.969208 9.160509 20 C 3.979582 7.629227 9.466596 4.743942 6.047348 21 C 4.695231 8.719786 10.823081 6.066904 7.043043 22 C 6.069164 9.944312 11.618448 6.953019 7.951492 23 C 6.758960 10.209557 11.198045 6.756148 7.994331 24 C 6.292296 9.301505 9.893393 5.599446 7.132476 25 C 4.977532 7.982888 8.956929 4.461789 6.110238 26 C 5.261737 2.372445 3.624004 2.357417 3.009977 27 C 6.418896 3.621651 2.346610 2.648119 3.654296 28 C 7.588612 4.075564 1.343051 4.033221 4.670372 29 C 7.835933 3.614992 2.350921 4.945830 5.142763 30 C 6.923263 2.342250 3.607740 4.795976 4.704561 31 C 5.603174 1.352677 4.066171 3.684561 3.674825 32 H 8.002212 6.912909 6.800826 4.784227 3.123054 33 H 6.774447 3.404779 5.057876 4.299983 2.134950 34 H 4.097015 4.775064 5.736891 0.977285 3.240281 35 H 2.844147 2.285283 6.225319 3.355305 4.110682 36 H 2.447841 7.245734 10.599511 6.037078 6.846504 37 H 4.419100 8.731253 11.353990 6.570132 7.296081 38 H 6.765926 10.806847 12.667391 7.974751 8.801177 39 H 7.117860 9.740919 9.730936 5.787243 7.458401 40 H 4.921617 7.362826 7.946658 3.612617 5.611214 41 H 6.555586 4.510711 2.588790 2.249368 3.770989 42 H 8.869551 4.502736 2.595624 5.990199 6.111733 43 H 7.365034 2.554671 4.507706 5.765374 5.434663 44 H 4.149717 2.311159 6.150040 3.359406 2.072105 45 H 3.497517 3.840797 6.765562 2.719157 2.043618 46 H 4.202705 4.647464 5.470838 2.622662 5.176820 47 H 3.459455 4.385185 6.569930 3.940262 5.954457 48 H 4.607497 3.466483 4.877754 3.358848 5.253383 6 7 8 9 10 6 N 0.000000 7 N 2.260802 0.000000 8 N 4.441596 6.430122 0.000000 9 N 9.173598 11.263141 7.627285 0.000000 10 C 1.320841 1.357180 5.735546 9.950035 0.000000 11 C 2.201468 1.321499 5.662268 11.333353 2.085582 12 C 2.431705 3.599804 3.368529 10.033360 3.470138 13 C 3.293509 4.409252 2.964616 10.000633 4.286421 14 C 4.606445 5.891119 2.475625 10.044336 5.723984 15 C 5.734322 6.925479 3.170170 10.359107 6.777020 16 C 4.711827 6.427670 1.304439 8.888091 5.982890 17 C 6.031860 8.038564 2.305481 7.755637 7.347672 18 C 5.242219 7.366071 1.377511 6.858294 6.548214 19 C 8.241254 10.388464 6.482170 1.162486 9.102621 20 C 5.629441 7.866451 2.461145 5.389605 6.853422 21 C 6.543521 8.795043 3.730124 4.829848 7.723855 22 C 7.266376 9.517037 4.874622 3.508355 8.339407 23 C 7.188178 9.399643 5.085671 2.591195 8.168385 24 C 6.364147 8.534084 4.248804 3.508812 7.346147 25 C 5.532537 7.728916 2.868427 4.830916 6.647765 26 C 4.017599 4.363329 4.420948 11.334264 4.647098 27 C 4.389608 4.473030 5.177104 11.500093 4.769437 28 C 5.473642 5.046858 6.526398 12.813313 5.614676 29 C 6.165438 5.501008 7.201461 13.904257 6.287312 30 C 5.907235 5.407845 6.682921 13.777185 6.194486 31 C 4.902146 4.858477 5.358065 12.558470 5.423841 32 H 2.100175 2.150295 6.356489 9.655023 1.081900 33 H 3.230238 2.148911 6.154867 12.276786 3.145682 34 H 3.253841 5.038471 1.904981 8.155095 4.395078 35 H 5.082667 6.122887 3.320480 10.940766 6.137898 36 H 6.902631 8.929157 3.349463 7.712221 8.202828 37 H 6.913800 9.118802 4.070864 5.633857 8.118300 38 H 8.098157 10.329396 5.833019 3.491011 9.139695 39 H 6.622161 8.679880 4.889005 3.492208 7.483807 40 H 5.120180 7.210867 2.522165 5.645279 6.212097 41 H 4.181037 4.544907 4.919784 10.691510 4.575598 42 H 7.112687 6.226336 8.274814 14.905735 7.111900 43 H 6.704234 6.077332 7.444505 14.690621 6.963374 44 H 3.259587 3.955300 4.079066 10.962976 4.116129 45 H 2.520965 4.186128 2.759321 9.206653 3.749495 46 H 5.635174 6.959751 2.986793 9.631616 6.663236 47 H 6.634332 7.914840 3.469749 10.542282 7.738848 48 H 6.077059 6.932280 4.176690 11.320289 6.976830 11 12 13 14 15 11 C 0.000000 12 C 2.521154 0.000000 13 C 3.379984 1.552379 0.000000 14 C 4.787290 2.541554 1.563777 0.000000 15 C 5.883075 3.914313 2.559878 1.532963 0.000000 16 C 5.445724 2.966110 2.519104 1.503279 2.479080 17 C 7.209086 4.784496 4.812187 3.912347 4.668548 18 C 6.669552 4.379637 4.263528 3.667448 4.343308 19 C 10.372220 8.957110 8.917647 8.913641 9.258163 20 C 7.385289 5.358556 5.275262 4.929778 5.474949 21 C 8.375539 6.402030 6.520702 6.141603 6.764419 22 C 9.254840 7.480497 7.586389 7.339328 7.880266 23 C 9.254770 7.669151 7.618958 7.537329 7.929198 24 C 8.368613 6.824979 6.588109 6.594024 6.869336 25 C 7.391781 5.627400 5.333319 5.232552 5.559287 26 C 3.299643 2.514503 1.523626 2.534601 2.994482 27 C 3.724033 3.582596 2.532752 3.619709 3.661231 28 C 4.385365 4.722823 3.807035 4.766669 4.653569 29 C 4.687309 5.082003 4.350921 5.121576 5.092328 30 C 4.351448 4.392976 3.848364 4.419908 4.633146 31 C 3.660472 3.108517 2.562020 3.123276 3.612665 32 H 3.130584 4.456918 5.211506 6.628323 7.627858 33 H 1.081156 2.855859 3.585648 4.860240 5.903962 34 H 4.397498 2.661631 1.921700 2.470109 3.062667 35 H 4.898514 2.735423 2.167359 1.093504 2.153910 36 H 8.128413 5.742922 5.871704 4.948659 5.667807 37 H 8.619213 6.556817 6.813556 6.307768 7.041211 38 H 10.092887 8.342395 8.548584 8.270306 8.858635 39 H 8.617499 7.281394 6.929227 7.070207 7.212125 40 H 6.841547 5.139649 4.616337 4.608641 4.788117 41 H 4.018611 3.823859 2.724637 3.860037 3.813594 42 H 5.519499 6.130013 5.434790 6.172389 6.056369 43 H 4.996743 5.073810 4.697658 5.095011 5.346098 44 H 2.718735 1.091186 2.188532 2.809954 4.220876 45 H 3.299626 1.091382 2.176330 2.732598 4.175980 46 H 6.068762 4.220228 2.782850 2.168375 1.092523 47 H 6.834278 4.706982 3.511071 2.170153 1.092895 48 H 5.862830 4.236919 2.827435 2.173666 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.430774 0.000000 18 C 2.227488 1.371087 0.000000 19 C 7.735033 6.606728 5.695813 0.000000 20 C 3.594656 2.534221 1.468781 4.227119 0.000000 21 C 4.719004 3.026095 2.501303 3.715851 1.402418 22 C 5.975023 4.403286 3.772174 2.451076 2.423326 23 C 6.322679 5.202922 4.267112 1.428709 2.798411 24 C 5.541507 4.941620 3.762409 2.451122 2.423775 25 C 4.158523 3.761784 2.485248 3.716523 1.401833 26 C 3.860771 6.241095 5.748893 10.280020 6.755133 27 C 4.868268 7.230169 6.544373 10.511247 7.359268 28 C 6.122568 8.522927 7.897056 11.845564 8.738890 29 C 6.573572 8.984190 8.545249 12.896855 9.538146 30 C 5.869049 8.215090 7.958578 12.718539 9.087520 31 C 4.527835 6.853552 6.606595 11.478893 7.759797 32 H 6.769074 7.949504 7.061513 8.901511 7.156567 33 H 5.721588 7.618181 7.214004 11.285559 8.078142 34 H 2.423228 4.170756 3.155030 7.092586 3.767814 35 H 2.118992 4.262247 4.330343 9.796538 5.699475 36 H 3.489599 1.080639 2.215218 6.603141 2.939059 37 H 4.824914 2.738485 2.728094 4.581644 2.162598 38 H 6.862448 5.066512 4.646209 2.673990 3.406720 39 H 6.183969 5.880874 4.632053 2.674460 3.407295 40 H 3.780702 4.032709 2.685879 4.591039 2.151843 41 H 4.885032 7.125799 6.264355 9.745651 6.892437 42 H 7.637900 10.051033 9.621812 13.914326 10.608550 43 H 6.514868 8.777199 8.661749 13.613830 9.865458 44 H 3.377178 5.135035 5.001285 9.870459 6.120786 45 H 2.554950 3.923231 3.532058 8.116705 4.474526 46 H 2.763713 4.790880 4.182976 8.567762 5.079466 47 H 2.688937 4.479016 4.393319 9.432328 5.580224 48 H 3.434320 5.703127 5.399583 10.235540 6.522354 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410243 1.402072 0.000000 24 C 2.789683 2.427631 1.401057 0.000000 25 C 2.415075 2.789348 2.410044 1.385605 0.000000 26 C 8.028012 9.068265 9.021006 7.912918 6.703210 27 C 8.691449 9.598104 9.350996 8.129243 7.045572 28 C 10.074270 10.981062 10.709552 9.465937 8.406823 29 C 10.837187 11.843618 11.698378 10.509443 9.368996 30 C 10.321090 11.427536 11.445237 10.351012 9.121499 31 C 8.967700 10.098064 10.177276 9.135496 7.874157 32 H 7.936264 8.384560 8.109283 7.341035 6.833666 33 H 9.094959 10.059422 10.117655 9.215233 8.158125 34 H 5.099138 5.993669 5.839322 4.722632 3.528779 35 H 6.799886 8.069195 8.397203 7.541324 6.166940 36 H 2.929243 4.249318 5.271584 5.285952 4.289668 37 H 1.085036 2.132777 3.388587 3.874497 3.403374 38 H 2.146687 1.084624 2.159008 3.409989 3.873944 39 H 3.874441 3.410274 2.158170 1.084766 2.147948 40 H 3.396898 3.873565 3.393715 2.142615 1.084245 41 H 8.242324 9.034331 8.655939 7.382087 6.399714 42 H 11.914511 12.909891 12.735732 11.526201 10.407727 43 H 11.052652 12.211287 12.311953 11.263580 10.001432 44 H 7.085255 8.242323 8.553235 7.777107 6.541933 45 H 5.415629 6.514347 6.810288 6.091412 4.902605 46 H 6.434991 7.422343 7.301594 6.146234 4.915943 47 H 6.776031 7.932686 8.088375 7.125421 5.813465 48 H 7.827021 8.929630 8.929235 7.817666 6.535878 26 27 28 29 30 26 C 0.000000 27 C 1.395107 0.000000 28 C 2.408680 1.386061 0.000000 29 C 2.827402 2.429394 1.385714 0.000000 30 C 2.444346 2.786212 2.381957 1.390794 0.000000 31 C 1.396008 2.380229 2.723155 2.395675 1.384984 32 H 5.616478 5.599586 6.417137 7.180317 7.194255 33 H 3.148216 3.671914 4.080560 4.070777 3.593803 34 H 3.193235 3.609428 4.993941 5.875477 5.631509 35 H 2.762202 4.039885 4.996951 5.053476 4.100222 36 H 7.295513 8.306541 9.594204 10.025005 9.211323 37 H 8.332351 9.137104 10.506950 11.156192 10.515589 38 H 10.047002 10.622446 12.007600 12.840737 12.378519 39 H 8.135298 8.166547 9.448827 10.584776 10.568387 40 H 5.883449 6.109143 7.447802 8.459002 8.303548 41 H 2.147018 1.082846 2.147986 3.404968 3.868970 42 H 3.911357 3.405934 2.148296 1.084150 2.164121 43 H 3.411607 3.870089 3.379836 2.164122 1.084409 44 H 2.741817 3.991458 4.930080 4.986418 4.051505 45 H 3.459941 4.486469 5.711426 6.135384 5.431568 46 H 3.320753 3.651012 4.731780 5.436966 5.219813 47 H 4.003759 4.723044 5.634962 5.955643 5.401217 48 H 2.662697 3.187727 3.923667 4.231405 3.843405 31 32 33 34 35 31 C 0.000000 32 H 6.461714 0.000000 33 H 3.094415 4.161873 0.000000 34 H 4.430996 5.026461 4.972899 0.000000 35 H 2.829118 7.117236 4.765563 3.474457 0.000000 36 H 7.851792 8.755703 8.541986 5.213410 5.205667 37 H 9.138762 8.397353 9.272566 5.628263 6.813128 38 H 11.032991 9.142833 10.900649 7.017815 8.937760 39 H 9.430368 7.389355 9.489986 5.011516 8.079548 40 H 7.115699 6.464913 7.569910 2.742810 5.625675 41 H 3.368861 5.261702 4.235901 3.170734 4.520526 42 H 3.389594 7.960186 4.837768 6.929691 6.060358 43 H 2.135733 7.983738 4.096455 6.552440 4.572226 44 H 2.806794 5.153854 2.676546 3.641620 2.556378 45 H 4.104534 4.599206 3.786319 2.554789 3.024574 46 H 4.244993 7.406384 6.244923 2.640216 3.062165 47 H 4.423540 8.587514 6.821520 3.871315 2.512390 48 H 3.061464 7.870667 5.724877 3.737796 2.475352 36 37 38 39 40 36 H 0.000000 37 H 2.308256 0.000000 38 H 4.708934 2.456865 0.000000 39 H 6.300182 4.959225 4.305621 0.000000 40 H 4.761883 4.299981 4.958173 2.472638 0.000000 41 H 8.202854 8.798913 10.080484 7.317486 5.418186 42 H 11.087947 12.239356 13.912308 11.560013 9.477518 43 H 9.724327 11.163939 13.131020 11.533152 9.225165 44 H 6.026420 7.098539 9.050494 8.291668 6.099504 45 H 4.829012 5.520484 7.333914 6.661956 4.590457 46 H 5.801866 6.869769 8.447200 6.374020 4.037722 47 H 5.369195 6.960216 8.861225 7.545177 5.157564 48 H 6.699530 8.106301 9.918758 8.083355 5.698336 41 42 43 44 45 41 H 0.000000 42 H 4.290423 0.000000 43 H 4.952926 2.522126 0.000000 44 H 4.477587 5.986403 4.529789 0.000000 45 H 4.562386 7.194399 6.082966 1.772356 0.000000 46 H 3.490532 6.392073 6.054928 4.761945 4.404322 47 H 4.891836 6.869541 5.980846 4.903547 4.822798 48 H 3.551413 5.128231 4.540463 4.411796 4.736392 46 47 48 46 H 0.000000 47 H 1.775432 0.000000 48 H 1.775073 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302854 0.0724462 0.0656491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9766976793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.005253 0.000945 -0.000370 Rot= 1.000000 -0.000014 -0.000050 0.000132 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1296 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3354 931. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157763 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015326 -0.000013757 0.000008270 2 9 0.000021434 0.000012791 -0.000011459 3 9 0.000019575 -0.000004112 -0.000013343 4 8 0.000024683 0.000013131 -0.000035879 5 7 -0.000045008 0.000048431 -0.000017300 6 7 0.000029942 0.000025740 -0.000023533 7 7 0.000028150 -0.000010346 0.000002404 8 7 -0.000028722 0.000007251 -0.000020625 9 7 -0.000000779 -0.000000574 0.000001429 10 6 0.000036317 -0.000004954 0.000044380 11 6 -0.000028893 -0.000042808 0.000015273 12 6 0.000001137 -0.000042558 -0.000021580 13 6 -0.000012949 0.000057066 -0.000040312 14 6 -0.000034236 -0.000045267 -0.000003905 15 6 0.000022637 0.000001826 0.000004358 16 6 0.000046589 0.000021924 0.000011138 17 6 0.000005881 0.000035790 -0.000017455 18 6 0.000006889 -0.000031661 0.000025239 19 6 0.000007469 -0.000007156 -0.000000475 20 6 0.000000556 0.000001258 -0.000007085 21 6 -0.000005769 -0.000003254 -0.000030938 22 6 0.000025568 -0.000010956 -0.000002401 23 6 -0.000019848 0.000007381 0.000005056 24 6 0.000005275 -0.000003651 0.000006890 25 6 -0.000013053 0.000015126 0.000011923 26 6 -0.000008136 -0.000009715 0.000011086 27 6 0.000009577 0.000010583 -0.000006516 28 6 -0.000031627 0.000004075 0.000036064 29 6 0.000005386 0.000001820 -0.000003640 30 6 0.000001794 0.000004736 -0.000013188 31 6 -0.000023623 0.000001490 0.000016073 32 1 0.000007694 0.000004724 -0.000000617 33 1 -0.000009825 0.000003066 0.000006364 34 1 -0.000008309 -0.000036637 0.000059964 35 1 0.000004691 -0.000015920 0.000012689 36 1 0.000002167 0.000003508 -0.000000016 37 1 -0.000000129 -0.000006246 0.000002014 38 1 0.000001469 -0.000001395 -0.000005044 39 1 -0.000006141 0.000000658 0.000003017 40 1 -0.000004451 -0.000002738 -0.000001372 41 1 0.000001155 -0.000002953 -0.000006907 42 1 -0.000002365 0.000001596 0.000001482 43 1 0.000002140 0.000001354 -0.000002328 44 1 -0.000004154 0.000002442 -0.000006797 45 1 0.000006013 0.000006714 0.000005866 46 1 -0.000008116 -0.000000346 -0.000005442 47 1 -0.000009704 -0.000003651 -0.000001854 48 1 -0.000003027 0.000006172 0.000009030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059964 RMS 0.000018573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070492 RMS 0.000011600 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= -5.90D-07 DEPred=-6.04D-07 R= 9.76D-01 Trust test= 9.76D-01 RLast= 1.09D-02 DXMaxT set to 1.06D-01 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00212 0.00282 0.00336 0.00673 0.00808 Eigenvalues --- 0.00944 0.01140 0.01296 0.01580 0.01624 Eigenvalues --- 0.01803 0.01885 0.02060 0.02076 0.02082 Eigenvalues --- 0.02141 0.02147 0.02171 0.02183 0.02184 Eigenvalues --- 0.02188 0.02212 0.02215 0.02219 0.02236 Eigenvalues --- 0.02244 0.02254 0.02261 0.02268 0.02275 Eigenvalues --- 0.02375 0.02482 0.02510 0.02874 0.03162 Eigenvalues --- 0.04388 0.04618 0.04892 0.05122 0.05434 Eigenvalues --- 0.05566 0.05634 0.05905 0.05995 0.06558 Eigenvalues --- 0.07015 0.08301 0.08571 0.09601 0.12737 Eigenvalues --- 0.15583 0.15753 0.15822 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16025 0.16031 0.16162 0.16860 0.18319 Eigenvalues --- 0.18988 0.19265 0.20895 0.22031 0.22220 Eigenvalues --- 0.22357 0.22881 0.23075 0.23414 0.23650 Eigenvalues --- 0.23950 0.24594 0.24868 0.24967 0.25010 Eigenvalues --- 0.25029 0.25063 0.25186 0.25827 0.26437 Eigenvalues --- 0.27698 0.27780 0.29296 0.30050 0.30764 Eigenvalues --- 0.31340 0.33009 0.33882 0.34360 0.34469 Eigenvalues --- 0.34528 0.34602 0.34687 0.34802 0.35327 Eigenvalues --- 0.35419 0.35451 0.35480 0.35484 0.35499 Eigenvalues --- 0.35665 0.35828 0.35912 0.35983 0.36306 Eigenvalues --- 0.39088 0.40210 0.41002 0.41734 0.42451 Eigenvalues --- 0.43067 0.43362 0.45509 0.46352 0.46702 Eigenvalues --- 0.46865 0.47015 0.47143 0.47492 0.47710 Eigenvalues --- 0.47853 0.48120 0.50130 0.51076 0.52371 Eigenvalues --- 0.53726 0.54329 0.55842 0.56811 0.59948 Eigenvalues --- 0.63296 0.65718 1.26264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.07635656D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12748 0.09488 -0.05392 -0.06981 -0.25338 RFO-DIIS coefs: -0.08631 0.28303 -0.02881 -0.04165 0.02849 Iteration 1 RMS(Cart)= 0.00124937 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00001 0.00012 -0.00005 0.00007 3.27792 R2 3.23726 -0.00001 0.00001 -0.00002 -0.00001 3.23725 R3 2.55619 -0.00002 0.00001 -0.00003 -0.00002 2.55617 R4 2.53800 0.00002 0.00003 0.00001 0.00004 2.53804 R5 2.65040 0.00003 -0.00005 0.00008 0.00003 2.65043 R6 1.84680 0.00007 -0.00026 0.00024 -0.00002 1.84678 R7 2.54830 0.00004 -0.00002 0.00008 0.00006 2.54836 R8 2.54082 -0.00004 0.00004 -0.00009 -0.00005 2.54077 R9 2.73032 0.00002 0.00005 0.00001 0.00006 2.73038 R10 2.49603 -0.00000 -0.00001 0.00000 -0.00001 2.49602 R11 2.56470 0.00000 0.00001 -0.00001 0.00001 2.56471 R12 2.49727 0.00005 -0.00003 0.00008 0.00006 2.49733 R13 2.46503 -0.00002 -0.00004 -0.00002 -0.00006 2.46497 R14 2.60312 0.00001 0.00003 -0.00001 0.00002 2.60314 R15 2.19678 0.00000 0.00001 -0.00001 0.00000 2.19678 R16 2.04449 0.00001 -0.00001 0.00002 0.00001 2.04451 R17 2.04309 0.00000 -0.00001 0.00002 0.00001 2.04310 R18 2.93357 -0.00001 -0.00000 -0.00004 -0.00004 2.93353 R19 2.06204 0.00001 0.00000 0.00001 0.00001 2.06205 R20 2.06241 0.00000 -0.00001 0.00002 0.00001 2.06242 R21 2.95511 0.00003 -0.00000 0.00009 0.00009 2.95520 R22 2.87924 -0.00000 -0.00004 0.00000 -0.00004 2.87920 R23 2.89688 -0.00000 -0.00002 -0.00000 -0.00002 2.89686 R24 2.84079 -0.00001 0.00000 -0.00005 -0.00005 2.84073 R25 2.06642 -0.00002 -0.00002 -0.00001 -0.00004 2.06639 R26 2.06457 -0.00001 -0.00000 -0.00002 -0.00002 2.06455 R27 2.06527 0.00001 -0.00001 0.00004 0.00003 2.06530 R28 2.06501 -0.00001 0.00001 -0.00003 -0.00001 2.06499 R29 2.59098 -0.00000 0.00001 -0.00000 0.00000 2.59098 R30 2.04211 -0.00000 0.00001 -0.00001 -0.00001 2.04211 R31 2.77559 -0.00001 0.00003 -0.00003 -0.00001 2.77559 R32 2.69987 0.00001 -0.00002 0.00004 0.00001 2.69988 R33 2.65019 -0.00002 0.00002 -0.00006 -0.00004 2.65015 R34 2.64908 -0.00002 0.00006 -0.00008 -0.00002 2.64906 R35 2.61650 0.00001 -0.00001 0.00003 0.00002 2.61652 R36 2.05042 -0.00000 -0.00001 0.00000 -0.00001 2.05041 R37 2.64953 -0.00002 0.00004 -0.00008 -0.00005 2.64949 R38 2.04964 -0.00000 0.00000 -0.00002 -0.00001 2.04963 R39 2.64761 -0.00001 0.00002 -0.00004 -0.00001 2.64760 R40 2.61841 0.00001 -0.00002 0.00003 0.00001 2.61843 R41 2.04991 -0.00001 0.00001 -0.00002 -0.00002 2.04989 R42 2.04893 -0.00000 -0.00001 0.00000 -0.00000 2.04892 R43 2.63637 0.00000 0.00001 -0.00000 0.00001 2.63638 R44 2.63807 0.00002 -0.00003 0.00004 0.00001 2.63809 R45 2.61928 -0.00002 -0.00000 -0.00003 -0.00004 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00002 -0.00002 -0.00000 2.61862 R48 2.62822 -0.00001 -0.00001 -0.00001 -0.00002 2.62820 R49 2.04875 -0.00000 0.00000 -0.00001 -0.00000 2.04874 R50 2.61724 0.00002 0.00001 0.00003 0.00003 2.61727 R51 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 A1 1.56496 -0.00001 0.00001 -0.00005 -0.00004 1.56492 A2 1.85580 0.00001 0.00001 0.00013 0.00014 1.85593 A3 1.91398 -0.00002 0.00007 -0.00015 -0.00008 1.91390 A4 2.11193 0.00001 -0.00008 0.00014 0.00006 2.11198 A5 2.25673 0.00001 0.00001 0.00001 0.00002 2.25675 A6 1.78790 0.00004 -0.00012 0.00024 0.00012 1.78802 A7 1.78468 0.00002 -0.00008 0.00014 0.00005 1.78473 A8 1.95968 0.00001 -0.00001 0.00003 0.00002 1.95971 A9 2.01005 -0.00004 0.00014 -0.00025 -0.00011 2.00993 A10 2.12151 0.00003 -0.00008 0.00017 0.00009 2.12161 A11 2.15160 0.00001 -0.00006 0.00008 0.00002 2.15162 A12 1.92816 0.00001 0.00000 0.00002 0.00002 1.92818 A13 2.14588 -0.00001 0.00005 -0.00008 -0.00003 2.14585 A14 2.20909 0.00000 -0.00005 0.00006 0.00001 2.20909 A15 1.96606 0.00003 0.00006 0.00010 0.00016 1.96622 A16 1.89867 -0.00001 -0.00004 -0.00003 -0.00007 1.89860 A17 1.85945 -0.00002 0.00003 -0.00009 -0.00006 1.85939 A18 1.92942 -0.00001 0.00004 -0.00010 -0.00006 1.92936 A19 1.91249 0.00000 -0.00008 0.00010 0.00002 1.91251 A20 1.89532 0.00001 -0.00002 0.00003 0.00002 1.89533 A21 1.91711 0.00000 0.00004 -0.00011 -0.00008 1.91704 A22 1.92682 -0.00002 -0.00004 -0.00010 -0.00014 1.92667 A23 1.87223 0.00000 -0.00021 0.00022 0.00001 1.87224 A24 1.90754 0.00000 0.00005 -0.00003 0.00002 1.90756 A25 1.91390 -0.00001 0.00013 -0.00003 0.00010 1.91401 A26 1.92602 0.00002 0.00002 0.00007 0.00009 1.92612 A27 1.94614 0.00000 -0.00006 0.00008 0.00002 1.94616 A28 1.92725 -0.00002 0.00007 -0.00021 -0.00014 1.92711 A29 1.88479 0.00001 0.00005 0.00003 0.00007 1.88486 A30 1.91056 0.00002 -0.00002 0.00012 0.00010 1.91067 A31 1.90307 -0.00001 -0.00009 0.00006 -0.00002 1.90305 A32 1.89090 -0.00001 0.00005 -0.00009 -0.00003 1.89087 A33 1.92388 0.00001 0.00006 0.00006 0.00012 1.92400 A34 1.92595 0.00000 -0.00010 0.00006 -0.00003 1.92592 A35 1.93096 -0.00001 0.00006 -0.00013 -0.00007 1.93089 A36 1.89651 -0.00000 -0.00004 0.00003 -0.00002 1.89650 A37 1.89613 0.00000 0.00001 -0.00000 0.00001 1.89614 A38 1.88954 0.00000 0.00001 -0.00002 -0.00001 1.88953 A39 1.98255 0.00000 -0.00002 0.00003 0.00001 1.98256 A40 2.14404 -0.00001 -0.00010 0.00007 -0.00003 2.14401 A41 2.15630 0.00001 0.00012 -0.00010 0.00002 2.15632 A42 1.92740 0.00001 -0.00004 0.00009 0.00005 1.92745 A43 2.10637 -0.00001 0.00004 -0.00005 -0.00001 2.10636 A44 2.24916 -0.00001 0.00000 -0.00004 -0.00004 2.24912 A45 1.99009 -0.00001 0.00006 -0.00009 -0.00004 1.99005 A46 2.08845 0.00000 -0.00004 0.00004 0.00000 2.08845 A47 2.20455 0.00001 -0.00002 0.00006 0.00004 2.20459 A48 2.11486 0.00000 0.00007 -0.00001 0.00006 2.11492 A49 2.09300 0.00001 -0.00007 0.00006 -0.00002 2.09298 A50 2.07533 -0.00001 0.00001 -0.00005 -0.00004 2.07528 A51 2.10839 0.00000 -0.00001 0.00003 0.00002 2.10841 A52 2.09860 0.00000 0.00003 -0.00001 0.00002 2.09862 A53 2.07605 -0.00001 -0.00003 -0.00002 -0.00004 2.07601 A54 2.08996 0.00000 -0.00001 0.00003 0.00002 2.08998 A55 2.09940 -0.00000 -0.00003 0.00002 -0.00001 2.09939 A56 2.09378 -0.00000 0.00004 -0.00005 -0.00001 2.09377 A57 2.09371 0.00001 0.00000 0.00002 0.00003 2.09373 A58 2.09501 0.00000 -0.00004 0.00004 0.00001 2.09501 A59 2.09447 -0.00001 0.00003 -0.00007 -0.00003 2.09443 A60 2.08969 0.00000 -0.00003 0.00004 0.00001 2.08969 A61 2.09371 -0.00000 0.00003 -0.00005 -0.00002 2.09369 A62 2.09978 0.00000 -0.00000 0.00001 0.00001 2.09979 A63 2.10850 0.00001 0.00001 0.00002 0.00003 2.10853 A64 2.08295 -0.00001 -0.00004 -0.00002 -0.00007 2.08289 A65 2.09170 0.00000 0.00004 0.00001 0.00004 2.09174 A66 2.10023 -0.00001 0.00001 -0.00002 -0.00002 2.10021 A67 2.14026 0.00002 0.00001 0.00003 0.00004 2.14030 A68 2.04260 -0.00001 -0.00001 -0.00001 -0.00002 2.04258 A69 2.09456 0.00000 0.00001 -0.00001 0.00000 2.09456 A70 2.08682 0.00001 0.00004 0.00002 0.00006 2.08687 A71 2.10181 -0.00001 -0.00005 -0.00001 -0.00006 2.10175 A72 2.06978 -0.00000 -0.00002 0.00000 -0.00002 2.06976 A73 2.07642 -0.00001 0.00002 -0.00004 -0.00002 2.07640 A74 2.13699 0.00001 0.00000 0.00003 0.00004 2.13702 A75 2.06232 -0.00000 -0.00002 -0.00001 -0.00003 2.06230 A76 2.10105 0.00000 0.00001 0.00001 0.00002 2.10107 A77 2.11982 -0.00000 0.00001 -0.00001 0.00000 2.11982 A78 2.08261 -0.00000 0.00001 -0.00001 0.00000 2.08261 A79 2.11945 -0.00000 0.00002 -0.00002 -0.00000 2.11945 A80 2.08112 0.00000 -0.00003 0.00003 -0.00000 2.08112 A81 2.08268 0.00001 0.00003 0.00000 0.00004 2.08272 A82 2.05320 -0.00001 -0.00005 0.00000 -0.00004 2.05316 A83 2.14729 -0.00000 0.00001 -0.00001 0.00001 2.14730 A84 3.14151 -0.00001 -0.00019 0.00013 -0.00006 3.14145 A85 3.14198 -0.00000 0.00005 0.00001 0.00006 3.14203 D1 0.00074 0.00001 0.00015 -0.00003 0.00012 0.00086 D2 3.11730 0.00000 0.00024 -0.00008 0.00015 3.11745 D3 0.00697 -0.00001 -0.00006 -0.00014 -0.00020 0.00677 D4 -3.11266 -0.00000 -0.00020 0.00001 -0.00019 -3.11285 D5 1.27967 0.00000 0.00108 -0.00040 0.00067 1.28034 D6 -0.82511 0.00001 0.00101 -0.00022 0.00079 -0.82432 D7 -2.92438 -0.00001 0.00113 -0.00038 0.00075 -2.92362 D8 0.00234 0.00000 0.00000 0.00008 0.00008 0.00242 D9 3.11156 -0.00000 -0.00002 -0.00000 -0.00003 3.11154 D10 -0.00325 0.00000 -0.00019 0.00025 0.00007 -0.00318 D11 -3.13419 0.00000 0.00016 -0.00004 0.00012 -3.13407 D12 -3.10899 0.00001 -0.00016 0.00034 0.00018 -3.10880 D13 0.04326 0.00001 0.00019 0.00005 0.00024 0.04349 D14 -1.56066 0.00000 0.00094 -0.00005 0.00089 -1.55977 D15 2.57697 0.00000 0.00088 0.00003 0.00091 2.57788 D16 0.53679 0.00001 0.00090 0.00006 0.00097 0.53775 D17 1.54154 -0.00000 0.00091 -0.00015 0.00076 1.54230 D18 -0.60402 -0.00000 0.00085 -0.00007 0.00078 -0.60324 D19 -2.64420 0.00000 0.00087 -0.00004 0.00083 -2.64337 D20 -0.00076 -0.00001 0.00019 -0.00039 -0.00021 -0.00097 D21 3.13320 0.00000 -0.00007 0.00007 -0.00000 3.13320 D22 -0.00110 0.00001 -0.00030 0.00054 0.00024 -0.00086 D23 -3.13491 0.00000 -0.00003 0.00007 0.00004 -3.13488 D24 0.00256 -0.00001 0.00028 -0.00045 -0.00018 0.00238 D25 3.13302 -0.00001 -0.00008 -0.00015 -0.00023 3.13279 D26 -0.00829 -0.00000 -0.00020 0.00020 -0.00001 -0.00829 D27 -3.12465 0.00000 -0.00028 0.00024 -0.00004 -3.12469 D28 0.01398 -0.00001 0.00016 -0.00031 -0.00015 0.01383 D29 -3.14159 -0.00000 -0.00005 -0.00003 -0.00008 3.14152 D30 0.92782 0.00000 -0.00032 0.00011 -0.00021 0.92761 D31 3.04421 -0.00002 -0.00031 -0.00011 -0.00042 3.04379 D32 -1.12557 0.00000 -0.00016 -0.00007 -0.00023 -1.12580 D33 3.05608 0.00001 -0.00029 0.00006 -0.00023 3.05585 D34 -1.11072 -0.00001 -0.00028 -0.00016 -0.00045 -1.11116 D35 1.00269 0.00001 -0.00014 -0.00012 -0.00026 1.00243 D36 -1.13880 0.00001 -0.00034 0.00010 -0.00024 -1.13904 D37 0.97759 -0.00001 -0.00033 -0.00012 -0.00045 0.97714 D38 3.09100 0.00001 -0.00018 -0.00008 -0.00026 3.09073 D39 -1.05472 -0.00001 0.00027 -0.00009 0.00018 -1.05453 D40 1.07345 0.00000 0.00025 -0.00002 0.00023 1.07368 D41 3.13802 -0.00001 0.00039 -0.00023 0.00016 3.13818 D42 3.11798 0.00000 0.00022 0.00014 0.00035 3.11833 D43 -1.03705 0.00001 0.00020 0.00020 0.00040 -1.03665 D44 1.02753 -0.00000 0.00033 -0.00000 0.00033 1.02785 D45 1.01195 0.00000 0.00000 0.00016 0.00016 1.01211 D46 3.14012 0.00001 -0.00002 0.00022 0.00020 3.14032 D47 -1.07850 -0.00000 0.00012 0.00002 0.00013 -1.07836 D48 -0.01200 0.00000 0.00033 -0.00001 0.00033 -0.01167 D49 -3.13852 0.00001 0.00012 0.00030 0.00042 -3.13810 D50 2.06921 0.00000 0.00033 -0.00004 0.00029 2.06950 D51 -1.05732 0.00001 0.00012 0.00027 0.00039 -1.05693 D52 -2.11177 0.00001 0.00050 -0.00006 0.00044 -2.11133 D53 1.04489 0.00002 0.00029 0.00025 0.00054 1.04543 D54 1.00713 -0.00001 0.00040 -0.00013 0.00027 1.00740 D55 3.10199 -0.00000 0.00033 -0.00002 0.00031 3.10230 D56 -1.09047 -0.00001 0.00031 -0.00009 0.00022 -1.09024 D57 -1.13064 0.00000 0.00037 -0.00001 0.00036 -1.13028 D58 0.96422 0.00001 0.00030 0.00010 0.00040 0.96462 D59 3.05494 0.00000 0.00028 0.00004 0.00032 3.05526 D60 3.08675 0.00000 0.00037 -0.00001 0.00036 3.08710 D61 -1.10158 0.00001 0.00030 0.00010 0.00039 -1.10119 D62 0.98915 0.00000 0.00028 0.00003 0.00031 0.98946 D63 2.36586 -0.00000 -0.00192 0.00004 -0.00187 2.36399 D64 -0.80326 -0.00001 -0.00183 -0.00001 -0.00184 -0.80509 D65 -1.76832 0.00000 -0.00196 0.00009 -0.00188 -1.77020 D66 1.34575 -0.00000 -0.00187 0.00003 -0.00184 1.34391 D67 0.30503 0.00000 -0.00204 0.00018 -0.00186 0.30316 D68 -2.86409 -0.00000 -0.00196 0.00013 -0.00183 -2.86592 D69 -0.01316 0.00001 -0.00004 0.00028 0.00024 -0.01292 D70 -3.13967 0.00001 0.00018 -0.00002 0.00016 -3.13951 D71 3.10417 0.00000 0.00011 0.00012 0.00023 3.10440 D72 -0.02235 -0.00000 0.00033 -0.00018 0.00016 -0.02219 D73 2.87045 0.00001 0.00105 0.00048 0.00153 2.87198 D74 -0.27215 0.00001 0.00097 0.00054 0.00151 -0.27064 D75 -0.28699 0.00001 0.00082 0.00079 0.00161 -0.28538 D76 2.85360 0.00001 0.00074 0.00084 0.00159 2.85518 D77 3.13052 0.00000 -0.00012 0.00018 0.00006 3.13058 D78 -0.02952 0.00000 -0.00003 0.00015 0.00012 -0.02940 D79 -0.01007 0.00000 -0.00004 0.00012 0.00008 -0.00999 D80 3.11308 0.00000 0.00004 0.00010 0.00014 3.11321 D81 -3.13368 -0.00000 0.00012 -0.00015 -0.00004 -3.13372 D82 -0.00070 -0.00000 0.00018 -0.00019 -0.00001 -0.00071 D83 0.00692 -0.00000 0.00004 -0.00010 -0.00006 0.00686 D84 3.13990 -0.00000 0.00011 -0.00013 -0.00003 3.13988 D85 0.00635 -0.00000 0.00000 -0.00005 -0.00005 0.00630 D86 3.13858 -0.00000 0.00004 -0.00005 -0.00002 3.13856 D87 -3.11704 -0.00000 -0.00008 -0.00003 -0.00010 -3.11714 D88 0.01519 -0.00000 -0.00004 -0.00003 -0.00007 0.01512 D89 3.13870 -0.00000 0.00006 -0.00004 0.00002 3.13871 D90 0.00062 -0.00000 0.00003 -0.00004 -0.00001 0.00062 D91 0.00644 -0.00000 0.00003 -0.00004 -0.00002 0.00642 D92 -3.13164 -0.00000 0.00000 -0.00004 -0.00004 -3.13167 D93 3.14140 0.00000 -0.00006 0.00006 0.00001 3.14140 D94 0.00356 0.00000 -0.00005 0.00004 -0.00000 0.00356 D95 -0.00372 0.00000 -0.00003 0.00006 0.00003 -0.00369 D96 -3.14155 0.00000 -0.00002 0.00004 0.00002 -3.14154 D97 -0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00011 D98 -3.13306 0.00000 -0.00007 0.00004 -0.00003 -3.13308 D99 3.13770 0.00000 -0.00002 0.00003 0.00002 3.13772 D100 0.00476 0.00000 -0.00008 0.00006 -0.00001 0.00475 D101 -3.12689 0.00000 -0.00016 0.00018 0.00003 -3.12687 D102 0.01485 0.00000 -0.00013 0.00021 0.00008 0.01493 D103 0.00045 -0.00000 0.00004 -0.00011 -0.00006 0.00039 D104 -3.14099 -0.00000 0.00007 -0.00008 -0.00001 -3.14100 D105 -0.01173 0.00001 0.00033 -0.00017 0.00016 -0.01158 D106 3.12706 -0.00000 0.00015 -0.00015 -0.00000 3.12705 D107 -3.13873 0.00001 0.00012 0.00013 0.00025 -3.13847 D108 0.00007 0.00000 -0.00006 0.00015 0.00009 0.00016 D109 3.14072 0.00000 -0.00002 0.00000 -0.00001 3.14071 D110 -0.00068 0.00000 -0.00002 0.00002 -0.00000 -0.00068 D111 -0.00103 -0.00000 -0.00004 -0.00003 -0.00006 -0.00109 D112 3.14076 -0.00000 -0.00004 -0.00001 -0.00005 3.14070 D113 -3.14104 0.00000 -0.00000 0.00006 0.00006 -3.14099 D114 0.00057 0.00000 -0.00001 0.00002 0.00001 0.00058 D115 0.00036 0.00000 0.00000 0.00004 0.00004 0.00041 D116 -3.14121 -0.00000 -0.00001 0.00001 0.00000 -3.14121 D117 0.00016 -0.00000 -0.00001 -0.00001 -0.00002 0.00014 D118 -3.14073 -0.00000 -0.00004 -0.00005 -0.00009 -3.14082 D119 -3.14145 0.00000 -0.00000 0.00003 0.00002 -3.14143 D120 0.00084 -0.00000 -0.00003 -0.00001 -0.00004 0.00079 D121 3.13846 -0.00001 -0.00014 -0.00007 -0.00021 3.13825 D122 -0.00038 -0.00000 0.00004 -0.00009 -0.00004 -0.00042 D123 -0.00382 -0.00001 -0.00011 -0.00003 -0.00014 -0.00396 D124 3.14053 0.00000 0.00007 -0.00005 0.00002 3.14055 Item Value Threshold Converged? Maximum Force 0.000070 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.007739 0.000006 NO RMS Displacement 0.001249 0.000004 NO Predicted change in Energy=-1.460847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964803 7.974864 6.694778 2 9 0 -1.994419 10.815392 2.800035 3 9 0 2.387575 9.359851 -0.035583 4 8 0 1.081019 8.426569 4.480002 5 7 0 1.111465 11.204325 5.090874 6 7 0 2.122626 10.931331 5.940328 7 7 0 2.690094 12.624556 4.554030 8 7 0 -0.489578 7.380831 6.490243 9 7 0 3.765626 4.212685 11.970367 10 6 0 3.042340 11.807845 5.579142 11 6 0 1.466762 12.210885 4.273360 12 6 0 -0.110629 10.433976 5.116405 13 6 0 -0.055287 9.193758 4.184414 14 6 0 -1.352878 8.342891 4.378922 15 6 0 -1.366111 7.119141 3.455777 16 6 0 -1.476087 7.893774 5.808214 17 6 0 -2.184162 7.275626 8.049881 18 6 0 -0.864652 7.031185 7.768771 19 6 0 2.980523 4.692728 11.260050 20 6 0 0.123024 6.436954 8.679098 21 6 0 -0.113785 6.363478 10.059404 22 6 0 0.817052 5.789963 10.908959 23 6 0 2.015275 5.282294 10.387160 24 6 0 2.267420 5.357070 9.011017 25 6 0 1.326797 5.929942 8.170204 26 6 0 0.069225 9.646732 2.735040 27 6 0 1.185676 9.289395 1.978613 28 6 0 1.300392 9.719767 0.666087 29 6 0 0.336701 10.505566 0.054514 30 6 0 -0.781834 10.869038 0.796840 31 6 0 -0.894638 10.438695 2.108446 32 1 0 3.999945 11.862581 6.079661 33 1 0 0.811606 12.608007 3.510490 34 1 0 0.897526 7.979512 5.329436 35 1 0 -2.211492 8.977364 4.142418 36 1 0 -2.734202 7.067369 8.956446 37 1 0 -1.026421 6.772885 10.479853 38 1 0 0.626516 5.740079 11.975543 39 1 0 3.194684 4.964024 8.608034 40 1 0 1.516498 5.981651 7.103938 41 1 0 1.958505 8.675328 2.423825 42 1 0 0.460370 10.823192 -0.974659 43 1 0 -1.568538 11.481942 0.370943 44 1 0 -0.941794 11.084425 4.839312 45 1 0 -0.251807 10.109583 6.148860 46 1 0 -0.485296 6.498953 3.637748 47 1 0 -2.260622 6.517403 3.635249 48 1 0 -1.365568 7.427607 2.407472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917242 0.000000 3 F 8.709989 5.418597 0.000000 4 O 4.634430 4.241118 4.792558 0.000000 5 N 5.442232 3.878882 5.595632 2.844296 0.000000 6 N 5.932270 5.179280 6.184760 3.080800 1.348534 7 N 7.627601 5.319232 5.640422 4.496409 2.190280 8 N 2.553713 5.261025 7.401414 2.757065 4.375006 9 N 9.342617 12.683408 13.135264 9.003860 10.161448 10 C 7.212639 5.837580 6.160075 4.060532 2.081087 11 C 6.591351 4.012214 5.248169 3.809534 1.344517 12 C 4.084703 3.009935 5.825611 2.419652 1.444855 13 C 4.031491 2.882088 4.878886 1.402549 2.495068 14 C 2.845512 3.002952 5.874781 2.437432 3.842872 15 C 3.712036 3.806184 5.594688 2.957507 5.049818 16 C 1.734603 4.225359 7.157320 2.930326 4.262599 17 C 1.713078 6.334574 9.519428 4.972938 5.920436 18 C 2.540595 6.347041 8.769698 4.068013 5.337722 19 C 8.182971 11.567580 12.236214 7.969864 9.162587 20 C 3.979619 7.630050 9.466635 4.744336 6.048156 21 C 4.695271 8.720937 10.823299 6.067423 7.044241 22 C 6.069229 9.945549 11.618676 6.953621 7.953119 23 C 6.759052 10.210645 11.198153 6.756760 7.996122 24 C 6.292373 9.302303 9.893314 5.599952 7.134013 25 C 4.977591 7.983533 8.956811 4.462190 6.111282 26 C 5.261178 2.372470 3.624004 2.357418 3.010368 27 C 6.418464 3.621657 2.346596 2.648088 3.654947 28 C 7.588261 4.075525 1.343073 4.033167 4.671012 29 C 7.835655 3.614968 2.350929 4.945825 5.143291 30 C 6.922953 2.342227 3.607732 4.795994 4.704862 31 C 5.602722 1.352669 4.066164 3.684583 3.674986 32 H 8.000027 6.912666 6.801441 4.783850 3.123191 33 H 6.772516 3.404701 5.060516 4.300809 2.134913 34 H 4.096556 4.775294 5.736637 0.977275 3.240695 35 H 2.843770 2.286363 6.225223 3.355290 4.111079 36 H 2.447828 7.245436 10.599276 6.036711 6.844429 37 H 4.419148 8.732611 11.354389 6.570707 7.297213 38 H 6.765967 10.808240 12.667724 7.975395 8.802944 39 H 7.117934 9.741568 9.730716 5.787697 7.459998 40 H 4.921623 7.363095 7.946306 3.612798 5.611846 41 H 6.555200 4.510766 2.588699 2.249383 3.771797 42 H 8.869332 4.502706 2.595641 5.990187 6.112273 43 H 7.364784 2.554633 4.507700 5.765398 5.434817 44 H 4.147854 2.310638 6.150078 3.359327 2.072084 45 H 3.495053 3.840506 6.765780 2.719200 2.043601 46 H 4.203773 4.648748 5.470967 2.622678 5.177041 47 H 3.461326 4.386474 6.569647 3.940189 5.954583 48 H 4.608475 3.467945 4.877311 3.358436 5.253564 6 7 8 9 10 6 N 0.000000 7 N 2.260720 0.000000 8 N 4.442079 6.430854 0.000000 9 N 9.176111 11.265806 7.627298 0.000000 10 C 1.320836 1.357184 5.736114 9.952756 0.000000 11 C 2.201408 1.321529 5.663149 11.335779 2.085654 12 C 2.431798 3.599855 3.369381 10.035268 3.470282 13 C 3.293281 4.409547 2.965158 10.001576 4.286492 14 C 4.606206 5.891429 2.475585 10.044288 5.724017 15 C 5.733853 6.925933 3.169349 10.357627 6.776951 16 C 4.711150 6.427312 1.304406 8.888088 5.982358 17 C 6.030159 8.036815 2.305463 7.755759 7.345876 18 C 5.241962 7.365907 1.377522 6.858340 6.547942 19 C 8.243518 10.390810 6.482172 1.162488 9.105021 20 C 5.630158 7.867175 2.461153 5.389654 6.854094 21 C 6.544738 8.796134 3.730300 4.829858 7.724960 22 C 7.268113 9.518669 4.874751 3.508344 8.341088 23 C 7.190094 9.401574 5.085676 2.591204 8.170355 24 C 6.365727 8.535791 4.248640 3.508845 7.347841 25 C 5.533496 7.730016 2.868199 4.830952 6.648792 26 C 4.017527 4.364071 4.421325 11.335057 4.647445 27 C 4.389648 4.474298 5.177247 11.500620 4.770074 28 C 5.473717 5.048284 6.526516 12.813746 5.615386 29 C 6.165518 5.502202 7.201757 13.904870 6.287919 30 C 5.907219 5.408568 6.683400 13.778031 6.194843 31 C 4.902030 4.858927 5.358615 12.559409 5.424031 32 H 2.100231 2.150317 6.356924 9.657962 1.081907 33 H 3.230191 2.148946 6.155922 12.279136 3.145752 34 H 3.253812 5.038947 1.905242 8.155792 4.395306 35 H 5.082819 6.123477 3.320571 10.940973 6.138286 36 H 6.900431 8.926734 3.349441 7.712374 8.200411 37 H 6.914944 9.119754 4.071215 5.633823 8.119274 38 H 8.100078 10.331178 5.833203 3.490984 9.141550 39 H 6.623799 8.681780 4.888740 3.492244 7.485671 40 H 5.120616 7.211626 2.521640 5.645347 6.212708 41 H 4.181181 4.546361 4.919815 10.691928 4.576395 42 H 7.112794 6.227598 8.275083 14.906281 7.112554 43 H 6.704171 6.077806 7.445071 14.691563 6.963602 44 H 3.259808 3.955250 4.080035 10.965061 4.116311 45 H 2.521247 4.186090 2.760284 9.208861 3.749677 46 H 5.634634 6.960293 2.985708 9.629636 6.663149 47 H 6.633928 7.915242 3.468875 10.540473 7.738792 48 H 6.076565 6.932848 4.175950 11.318738 6.976792 11 12 13 14 15 11 C 0.000000 12 C 2.521169 0.000000 13 C 3.380474 1.552357 0.000000 14 C 4.787785 2.541593 1.563825 0.000000 15 C 5.883831 3.914339 2.559923 1.532950 0.000000 16 C 5.445510 2.965754 2.518999 1.503250 2.479135 17 C 7.207506 4.783304 4.811775 3.912292 4.668993 18 C 6.669534 4.379792 4.263732 3.667426 4.342938 19 C 10.374391 8.958879 8.918522 8.913584 9.256748 20 C 7.386097 5.359436 5.275789 4.929746 5.474120 21 C 8.376670 6.403296 6.521458 6.141766 6.763670 22 C 9.256432 7.482054 7.587246 7.339442 7.879266 23 C 9.256607 7.670733 7.619766 7.537282 7.927915 24 C 8.370258 6.826279 6.588720 6.593784 6.867905 25 C 7.392917 5.628339 5.333777 5.232284 5.558036 26 C 3.300670 2.514557 1.523605 2.534704 2.994723 27 C 3.725584 3.582766 2.532724 3.619614 3.661097 28 C 4.387000 4.722966 3.806991 4.766632 4.653587 29 C 4.688690 5.082122 4.350927 5.121752 5.092743 30 C 4.352348 4.392998 3.848388 4.420274 4.633903 31 C 3.661110 3.108458 2.562035 3.123690 3.613451 32 H 3.130663 4.457084 5.211477 6.628231 7.627552 33 H 1.081160 2.855852 3.586471 4.861109 5.905345 34 H 4.398164 2.661983 1.921802 2.469785 3.061844 35 H 4.899220 2.735689 2.167443 1.093485 2.153866 36 H 8.126201 5.741349 5.871150 4.948609 5.668484 37 H 8.620230 6.558112 6.814418 6.308158 7.040805 38 H 10.094601 8.344089 8.549529 8.270507 8.857696 39 H 8.619287 7.282646 6.929746 7.069827 7.210487 40 H 6.842368 5.140139 4.616467 4.608090 4.786690 41 H 4.020293 3.824153 2.724665 3.859815 3.813097 42 H 5.520890 6.130137 5.434794 6.172567 6.056797 43 H 4.997326 5.073769 4.697688 5.095492 5.347075 44 H 2.718521 1.091192 2.188472 2.810152 4.221101 45 H 3.299462 1.091387 2.176329 2.732442 4.175777 46 H 6.069654 4.220332 2.783114 2.168443 1.092511 47 H 6.834933 4.706998 3.511119 2.170128 1.092908 48 H 5.863734 4.236914 2.827304 2.173596 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430751 0.000000 18 C 2.227487 1.371088 0.000000 19 C 7.735024 6.606854 5.695857 0.000000 20 C 3.594643 2.534244 1.468779 4.227167 0.000000 21 C 4.719141 3.025996 2.501326 3.715872 1.402398 22 C 5.975124 4.403272 3.772206 2.451081 2.423335 23 C 6.322672 5.203029 4.267149 1.428716 2.798451 24 C 5.541359 4.941783 3.762408 2.451125 2.423789 25 C 4.158340 3.761938 2.485223 3.716538 1.401822 26 C 3.860731 6.240788 5.749057 10.280739 6.755545 27 C 4.868119 7.229894 6.544408 10.511702 7.359493 28 C 6.122464 8.522697 7.897089 11.845928 8.739074 29 C 6.573638 8.984050 8.545427 12.897399 9.538485 30 C 5.869246 8.214970 7.958881 12.719312 9.088021 31 C 4.528023 6.853360 6.606914 11.479759 7.760351 32 H 6.768460 7.947648 7.061147 8.904069 7.157166 33 H 5.721631 7.616757 7.214135 11.287671 8.079019 34 H 2.422936 4.170502 3.155147 7.093236 3.768232 35 H 2.118930 4.262034 4.330361 9.796725 5.699572 36 H 3.489579 1.080636 2.215197 6.603302 2.939062 37 H 4.825226 2.738225 2.728160 4.581633 2.162589 38 H 6.862601 5.066423 4.646232 2.673990 3.406712 39 H 6.183731 5.881073 4.632032 2.674444 3.407296 40 H 3.780303 4.032874 2.685778 4.591073 2.151790 41 H 4.884806 7.125543 6.264333 9.745998 6.892586 42 H 7.637978 10.050925 9.621983 13.914807 10.608860 43 H 6.515167 8.777139 8.662133 13.614698 9.866038 44 H 3.377054 5.134022 5.001643 9.872398 6.121828 45 H 2.554351 3.921631 3.532170 8.118777 4.475579 46 H 2.763714 4.791273 4.182408 8.565853 5.078298 47 H 2.689176 4.479925 4.393029 9.430621 5.579306 48 H 3.434322 5.703506 5.399221 10.234070 6.521548 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410245 1.402048 0.000000 24 C 2.789644 2.427580 1.401049 0.000000 25 C 2.415017 2.789303 2.410051 1.385612 0.000000 26 C 8.028670 9.069005 9.021661 7.913352 6.703508 27 C 8.691879 9.598592 9.351403 8.129455 7.045682 28 C 10.074670 10.981503 10.709878 9.466051 8.406857 29 C 10.837787 11.844265 11.698878 10.509692 9.369154 30 C 10.321891 11.428402 11.445949 10.351446 9.121814 31 C 8.968548 10.098991 10.178073 9.136028 7.874550 32 H 7.937334 8.386276 8.111328 7.342763 6.834640 33 H 9.096085 10.060969 10.119460 9.216902 8.159345 34 H 5.099697 5.994303 5.839941 4.723118 3.529160 35 H 6.800257 8.069553 8.397375 7.541249 6.166793 36 H 2.928918 4.249174 5.271714 5.286239 4.289945 37 H 1.085032 2.132759 3.388563 3.874455 3.403332 38 H 2.146687 1.084617 2.158976 3.409938 3.873893 39 H 3.874392 3.410214 2.158145 1.084757 2.147951 40 H 3.396821 3.873519 3.393733 2.142646 1.084243 41 H 8.242639 9.034696 8.656246 7.382232 6.399770 42 H 11.915084 12.910499 12.736177 11.526389 10.407838 43 H 11.053562 12.212265 12.312755 11.264080 10.001806 44 H 7.086769 8.244118 8.554975 7.778481 6.542938 45 H 5.417075 6.516143 6.812163 6.093015 4.903797 46 H 6.433820 7.420868 7.299841 6.144376 4.914327 47 H 6.775128 7.931462 8.086846 7.123792 5.812099 48 H 7.826326 8.928661 8.927927 7.816170 6.534593 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408667 1.386040 0.000000 29 C 2.827429 2.429401 1.385713 0.000000 30 C 2.444371 2.786208 2.381929 1.390784 0.000000 31 C 1.396015 2.380222 2.723126 2.395684 1.385001 32 H 5.616675 5.599999 6.417634 7.180755 7.194494 33 H 3.149857 3.674202 4.083071 4.073028 3.595408 34 H 3.193211 3.609271 4.993758 5.875395 5.631522 35 H 2.762324 4.039822 4.996936 5.053676 4.100639 36 H 7.295081 8.306202 9.593916 10.024771 9.211058 37 H 8.333161 9.137684 10.507530 11.157002 10.516608 38 H 10.047856 10.623037 12.008157 12.841526 12.379542 39 H 8.135620 8.166649 9.448807 10.584869 10.568663 40 H 5.883425 6.108974 7.447560 8.458848 8.303516 41 H 2.147059 1.082846 2.147932 3.404946 3.868967 42 H 3.911383 3.405939 2.148309 1.084148 2.164112 43 H 3.411629 3.870085 3.379812 2.164110 1.084408 44 H 2.741729 3.991474 4.930061 4.986373 4.051365 45 H 3.459980 4.486650 5.711575 6.135486 5.431557 46 H 3.321278 3.651224 4.732134 5.437664 5.220760 47 H 4.003906 4.722854 5.634881 5.955937 5.401861 48 H 2.662789 3.187321 3.923489 4.231780 3.844259 31 32 33 34 35 31 C 0.000000 32 H 6.461807 0.000000 33 H 3.095628 4.161947 0.000000 34 H 4.431051 5.026537 4.973823 0.000000 35 H 2.829600 7.117538 4.766552 3.474294 0.000000 36 H 7.851429 8.753211 8.539898 5.213123 5.205399 37 H 9.139803 8.398277 9.273566 5.628883 6.813752 38 H 11.034062 9.144752 10.902285 7.018493 8.938242 39 H 9.430760 7.391293 9.491812 5.011916 8.079317 40 H 7.115741 6.465447 7.570888 2.742888 5.625195 41 H 3.368880 5.262243 4.238181 3.170553 4.520360 42 H 3.389604 7.960675 4.839988 6.929591 6.060561 43 H 2.135748 7.983881 4.097543 6.552491 4.572780 44 H 2.806568 5.154103 2.676095 3.641951 2.556853 45 H 4.104448 4.599477 3.786022 2.555314 3.024582 46 H 4.245927 7.406000 6.246494 2.639329 3.062184 47 H 4.424203 8.587245 6.822727 3.870650 2.512179 48 H 3.062327 7.870368 5.726541 3.736852 2.475353 36 37 38 39 40 36 H 0.000000 37 H 2.307382 0.000000 38 H 4.708617 2.456822 0.000000 39 H 6.300566 4.959174 4.305562 0.000000 40 H 4.762250 4.299918 4.958120 2.472686 0.000000 41 H 8.202570 8.799355 10.080932 7.317537 5.418000 42 H 11.087756 12.240154 13.913065 11.560031 9.477324 43 H 9.724098 11.165087 13.132174 11.533481 9.225176 44 H 6.024969 7.100158 9.052482 8.292950 6.100003 45 H 4.826996 5.521873 7.335820 6.663529 4.591177 46 H 5.802519 6.868935 8.445759 6.371970 4.035995 47 H 5.370463 6.959679 8.860039 7.543337 5.156110 48 H 6.700148 8.105987 9.917869 8.081590 5.696831 41 42 43 44 45 41 H 0.000000 42 H 4.290387 0.000000 43 H 4.952922 2.522115 0.000000 44 H 4.477729 5.986365 4.529586 0.000000 45 H 4.562724 7.194509 6.082883 1.772375 0.000000 46 H 3.490326 6.392779 6.056038 4.762216 4.404186 47 H 4.891341 6.869852 5.981748 4.903750 4.822586 48 H 3.550568 5.128631 4.541616 4.412000 4.736184 46 47 48 46 H 0.000000 47 H 1.775424 0.000000 48 H 1.775065 1.771166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302963 0.0724289 0.0656506 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9242587364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.002692 0.000488 -0.000208 Rot= 1.000000 -0.000008 -0.000031 0.000064 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 62. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2439 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 62. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1350 735. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157776 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004996 -0.000007085 0.000012193 2 9 0.000013031 -0.000008001 -0.000002187 3 9 0.000008310 -0.000001240 -0.000007417 4 8 0.000027253 0.000004832 -0.000046029 5 7 0.000003876 0.000026301 -0.000007012 6 7 0.000002253 -0.000000493 0.000024881 7 7 -0.000002219 0.000023984 0.000003010 8 7 -0.000002190 0.000003142 -0.000012477 9 7 -0.000001731 0.000003121 -0.000003579 10 6 -0.000012086 -0.000026660 -0.000014689 11 6 0.000007271 -0.000024946 -0.000005182 12 6 0.000000873 -0.000013314 -0.000004507 13 6 0.000009200 0.000029827 -0.000018359 14 6 -0.000012217 -0.000026858 -0.000009622 15 6 0.000005541 0.000003530 0.000004750 16 6 -0.000009126 0.000005740 0.000009368 17 6 -0.000002314 0.000020430 -0.000015412 18 6 0.000005772 -0.000012720 0.000018738 19 6 0.000000952 -0.000009473 0.000003234 20 6 0.000002477 0.000003463 -0.000013972 21 6 -0.000005069 -0.000003923 -0.000006522 22 6 0.000003242 -0.000000051 -0.000001105 23 6 -0.000003059 0.000002238 -0.000000802 24 6 -0.000000310 0.000000027 -0.000002863 25 6 -0.000001189 0.000008516 0.000006100 26 6 -0.000005680 0.000005573 0.000008120 27 6 0.000007472 0.000001253 -0.000004390 28 6 -0.000013850 0.000002705 0.000011703 29 6 0.000005530 0.000000397 -0.000001924 30 6 0.000000701 0.000001189 -0.000000065 31 6 -0.000015498 0.000012538 0.000006389 32 1 -0.000000328 0.000000517 -0.000000765 33 1 -0.000003243 0.000000736 0.000001416 34 1 -0.000007382 -0.000030207 0.000060908 35 1 -0.000001814 0.000003386 0.000004535 36 1 -0.000003164 0.000001203 -0.000001108 37 1 0.000000965 -0.000006715 0.000004237 38 1 -0.000001549 -0.000001206 -0.000000905 39 1 -0.000001105 -0.000000793 -0.000001737 40 1 0.000001515 -0.000005887 -0.000000500 41 1 -0.000002000 -0.000000528 -0.000001577 42 1 -0.000001092 0.000000945 0.000000795 43 1 0.000000875 0.000001170 -0.000001062 44 1 0.000000560 0.000002838 0.000003138 45 1 0.000001349 0.000002504 0.000003037 46 1 -0.000001854 0.000002203 -0.000001466 47 1 -0.000002021 0.000001179 -0.000001737 48 1 -0.000001921 0.000004609 0.000002418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060908 RMS 0.000011140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068197 RMS 0.000006604 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= -1.29D-07 DEPred=-1.46D-07 R= 8.80D-01 Trust test= 8.80D-01 RLast= 6.41D-03 DXMaxT set to 1.06D-01 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00168 0.00320 0.00340 0.00647 0.00799 Eigenvalues --- 0.00957 0.01084 0.01307 0.01589 0.01625 Eigenvalues --- 0.01803 0.01884 0.02065 0.02072 0.02080 Eigenvalues --- 0.02140 0.02148 0.02178 0.02182 0.02184 Eigenvalues --- 0.02186 0.02212 0.02216 0.02218 0.02236 Eigenvalues --- 0.02244 0.02255 0.02260 0.02268 0.02275 Eigenvalues --- 0.02372 0.02482 0.02515 0.03127 0.03227 Eigenvalues --- 0.04389 0.04669 0.04846 0.05175 0.05463 Eigenvalues --- 0.05558 0.05624 0.05942 0.06168 0.06588 Eigenvalues --- 0.06987 0.08357 0.08577 0.09586 0.12725 Eigenvalues --- 0.15358 0.15696 0.15860 0.15987 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16005 Eigenvalues --- 0.16020 0.16034 0.16205 0.16748 0.18313 Eigenvalues --- 0.18947 0.19377 0.20732 0.22031 0.22336 Eigenvalues --- 0.22465 0.22882 0.23306 0.23401 0.23850 Eigenvalues --- 0.23945 0.24591 0.24813 0.24968 0.25004 Eigenvalues --- 0.25024 0.25048 0.25316 0.25836 0.26733 Eigenvalues --- 0.27711 0.28307 0.29315 0.30116 0.30756 Eigenvalues --- 0.31293 0.33451 0.34167 0.34470 0.34523 Eigenvalues --- 0.34569 0.34643 0.34732 0.34799 0.35325 Eigenvalues --- 0.35419 0.35451 0.35477 0.35485 0.35499 Eigenvalues --- 0.35661 0.35830 0.35929 0.36017 0.36445 Eigenvalues --- 0.39446 0.40302 0.41019 0.41737 0.42454 Eigenvalues --- 0.43059 0.43368 0.45517 0.46516 0.46670 Eigenvalues --- 0.46868 0.46997 0.47043 0.47515 0.47727 Eigenvalues --- 0.47857 0.48120 0.49936 0.51276 0.52488 Eigenvalues --- 0.53414 0.54336 0.55503 0.57500 0.59799 Eigenvalues --- 0.63123 0.67629 1.26305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.72526438D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10496 0.17421 -0.21740 -0.14024 0.01988 RFO-DIIS coefs: -0.10402 0.06538 0.04403 0.01509 0.03811 Iteration 1 RMS(Cart)= 0.00066914 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27792 -0.00000 0.00006 -0.00002 0.00004 3.27796 R2 3.23725 -0.00001 0.00003 -0.00007 -0.00004 3.23721 R3 2.55617 -0.00001 -0.00000 -0.00002 -0.00003 2.55615 R4 2.53804 0.00001 0.00002 0.00001 0.00003 2.53807 R5 2.65043 0.00003 -0.00001 0.00008 0.00006 2.65050 R6 1.84678 0.00007 -0.00007 0.00015 0.00008 1.84687 R7 2.54836 0.00000 0.00002 0.00000 0.00002 2.54838 R8 2.54077 -0.00001 -0.00003 -0.00001 -0.00003 2.54074 R9 2.73038 -0.00001 -0.00001 0.00003 0.00002 2.73039 R10 2.49602 -0.00001 -0.00001 -0.00000 -0.00001 2.49600 R11 2.56471 0.00001 0.00001 0.00002 0.00002 2.56473 R12 2.49733 -0.00000 0.00001 0.00000 0.00001 2.49734 R13 2.46497 -0.00001 -0.00004 0.00001 -0.00004 2.46494 R14 2.60314 0.00000 0.00002 -0.00000 0.00002 2.60316 R15 2.19678 -0.00000 0.00000 -0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00001 -0.00000 0.00001 2.04310 R18 2.93353 -0.00001 -0.00008 0.00006 -0.00002 2.93351 R19 2.06205 0.00000 0.00001 -0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00001 -0.00001 0.00000 2.06242 R21 2.95520 0.00002 -0.00005 0.00015 0.00010 2.95530 R22 2.87920 -0.00000 -0.00011 0.00008 -0.00003 2.87917 R23 2.89686 -0.00001 -0.00002 -0.00003 -0.00004 2.89681 R24 2.84073 -0.00000 -0.00004 0.00002 -0.00002 2.84071 R25 2.06639 0.00000 0.00001 -0.00002 -0.00001 2.06637 R26 2.06455 -0.00000 -0.00001 -0.00000 -0.00001 2.06453 R27 2.06530 0.00000 0.00002 -0.00001 0.00001 2.06531 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00001 2.06499 R29 2.59098 0.00000 -0.00001 0.00002 0.00001 2.59099 R30 2.04211 0.00000 -0.00001 0.00001 0.00000 2.04211 R31 2.77559 -0.00001 0.00002 -0.00004 -0.00002 2.77557 R32 2.69988 0.00000 0.00001 -0.00001 0.00000 2.69989 R33 2.65015 0.00000 -0.00003 0.00003 -0.00001 2.65014 R34 2.64906 -0.00000 -0.00002 0.00002 -0.00000 2.64906 R35 2.61652 -0.00000 0.00002 -0.00002 0.00000 2.61652 R36 2.05041 -0.00000 -0.00000 -0.00001 -0.00001 2.05041 R37 2.64949 -0.00000 -0.00004 0.00002 -0.00002 2.64947 R38 2.04963 -0.00000 -0.00001 0.00000 -0.00000 2.04963 R39 2.64760 -0.00000 -0.00002 0.00002 -0.00000 2.64760 R40 2.61843 -0.00000 0.00002 -0.00002 -0.00000 2.61842 R41 2.04989 -0.00000 -0.00001 0.00001 -0.00001 2.04989 R42 2.04892 0.00000 -0.00000 0.00000 -0.00000 2.04892 R43 2.63638 0.00000 -0.00000 0.00002 0.00001 2.63639 R44 2.63809 0.00000 -0.00003 0.00004 0.00001 2.63809 R45 2.61924 -0.00000 -0.00003 0.00001 -0.00002 2.61922 R46 2.04628 -0.00000 0.00000 -0.00001 -0.00000 2.04628 R47 2.61862 -0.00000 0.00001 -0.00001 -0.00000 2.61862 R48 2.62820 0.00000 -0.00000 -0.00000 -0.00001 2.62819 R49 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00002 0.00000 0.00002 2.61729 R51 2.04924 0.00000 -0.00000 0.00000 -0.00000 2.04923 A1 1.56492 -0.00000 -0.00003 0.00001 -0.00002 1.56490 A2 1.85593 0.00001 -0.00002 0.00007 0.00006 1.85599 A3 1.91390 0.00001 -0.00000 0.00002 0.00002 1.91392 A4 2.11198 -0.00000 -0.00003 0.00001 -0.00002 2.11197 A5 2.25675 -0.00001 0.00002 -0.00003 -0.00001 2.25674 A6 1.78802 -0.00002 0.00000 -0.00003 -0.00003 1.78799 A7 1.78473 -0.00001 -0.00000 -0.00003 -0.00003 1.78470 A8 1.95971 -0.00000 0.00004 -0.00004 0.00000 1.95971 A9 2.00993 0.00001 -0.00001 0.00003 0.00003 2.00996 A10 2.12161 -0.00001 0.00002 -0.00001 0.00001 2.12161 A11 2.15162 -0.00001 -0.00001 -0.00002 -0.00003 2.15158 A12 1.92818 0.00000 0.00000 0.00000 0.00001 1.92819 A13 2.14585 -0.00000 -0.00000 -0.00002 -0.00003 2.14583 A14 2.20909 0.00000 -0.00000 0.00002 0.00001 2.20911 A15 1.96622 -0.00001 -0.00001 0.00004 0.00003 1.96625 A16 1.89860 -0.00000 -0.00006 0.00001 -0.00006 1.89854 A17 1.85939 0.00000 0.00001 -0.00001 -0.00001 1.85938 A18 1.92936 0.00000 -0.00004 0.00001 -0.00002 1.92934 A19 1.91251 0.00001 0.00007 -0.00000 0.00007 1.91258 A20 1.89533 -0.00000 0.00004 -0.00005 -0.00001 1.89533 A21 1.91704 0.00000 0.00000 0.00001 0.00001 1.91705 A22 1.92667 -0.00000 -0.00007 -0.00001 -0.00008 1.92660 A23 1.87224 0.00001 -0.00001 0.00007 0.00005 1.87229 A24 1.90756 -0.00000 0.00000 -0.00002 -0.00001 1.90755 A25 1.91401 -0.00001 0.00003 -0.00004 -0.00001 1.91400 A26 1.92612 0.00000 0.00004 -0.00001 0.00003 1.92615 A27 1.94616 -0.00000 -0.00002 0.00001 -0.00002 1.94614 A28 1.92711 -0.00001 -0.00017 0.00008 -0.00008 1.92703 A29 1.88486 0.00000 0.00007 -0.00004 0.00004 1.88490 A30 1.91067 0.00001 0.00005 0.00006 0.00011 1.91078 A31 1.90305 -0.00000 0.00000 -0.00000 0.00000 1.90305 A32 1.89087 -0.00000 0.00006 -0.00012 -0.00005 1.89082 A33 1.92400 0.00000 0.00005 0.00002 0.00007 1.92407 A34 1.92592 0.00000 -0.00002 0.00001 -0.00001 1.92591 A35 1.93089 -0.00001 -0.00003 -0.00005 -0.00007 1.93081 A36 1.89650 0.00000 -0.00001 0.00003 0.00001 1.89651 A37 1.89614 0.00000 0.00001 0.00001 0.00002 1.89615 A38 1.88953 0.00000 -0.00000 -0.00001 -0.00001 1.88952 A39 1.98256 0.00000 -0.00000 0.00002 0.00001 1.98257 A40 2.14401 0.00001 -0.00005 0.00004 -0.00001 2.14401 A41 2.15632 -0.00001 0.00006 -0.00006 -0.00000 2.15632 A42 1.92745 0.00001 0.00004 -0.00001 0.00003 1.92748 A43 2.10636 -0.00001 0.00001 -0.00004 -0.00003 2.10633 A44 2.24912 0.00000 -0.00005 0.00005 -0.00001 2.24912 A45 1.99005 -0.00001 -0.00005 0.00002 -0.00003 1.99003 A46 2.08845 -0.00000 0.00003 -0.00005 -0.00002 2.08843 A47 2.20459 0.00001 0.00002 0.00003 0.00005 2.20464 A48 2.11492 -0.00000 0.00005 -0.00003 0.00002 2.11494 A49 2.09298 0.00000 -0.00001 0.00001 0.00000 2.09298 A50 2.07528 -0.00000 -0.00004 0.00002 -0.00002 2.07526 A51 2.10841 0.00000 0.00002 -0.00001 0.00001 2.10842 A52 2.09862 0.00001 -0.00001 0.00006 0.00004 2.09867 A53 2.07601 -0.00001 -0.00001 -0.00004 -0.00005 2.07596 A54 2.08998 0.00000 0.00002 -0.00001 0.00001 2.08999 A55 2.09939 -0.00000 0.00001 -0.00002 -0.00002 2.09938 A56 2.09377 0.00000 -0.00002 0.00003 0.00001 2.09378 A57 2.09373 -0.00000 0.00002 -0.00002 0.00001 2.09374 A58 2.09501 0.00000 0.00001 -0.00001 0.00000 2.09502 A59 2.09443 -0.00000 -0.00003 0.00003 -0.00001 2.09443 A60 2.08969 0.00000 0.00002 -0.00002 -0.00000 2.08969 A61 2.09369 0.00000 -0.00003 0.00004 0.00001 2.09370 A62 2.09979 -0.00000 0.00001 -0.00002 -0.00000 2.09979 A63 2.10853 0.00000 0.00002 0.00000 0.00002 2.10854 A64 2.08289 0.00000 -0.00006 0.00006 -0.00001 2.08288 A65 2.09174 -0.00001 0.00005 -0.00006 -0.00001 2.09173 A66 2.10021 0.00001 0.00003 -0.00002 0.00001 2.10022 A67 2.14030 -0.00001 -0.00005 0.00005 -0.00000 2.14030 A68 2.04258 0.00000 0.00002 -0.00002 -0.00001 2.04257 A69 2.09456 -0.00000 -0.00002 0.00001 -0.00000 2.09456 A70 2.08687 0.00000 0.00005 -0.00002 0.00003 2.08690 A71 2.10175 0.00000 -0.00003 0.00001 -0.00002 2.10173 A72 2.06976 0.00000 -0.00002 0.00001 -0.00000 2.06975 A73 2.07640 -0.00000 -0.00000 -0.00001 -0.00002 2.07639 A74 2.13702 0.00000 0.00002 -0.00000 0.00002 2.13704 A75 2.06230 0.00000 -0.00001 0.00001 -0.00001 2.06229 A76 2.10107 0.00000 0.00001 0.00000 0.00001 2.10108 A77 2.11982 -0.00000 0.00000 -0.00001 -0.00000 2.11982 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11945 -0.00000 0.00001 -0.00002 -0.00001 2.11944 A80 2.08112 0.00000 -0.00001 0.00002 0.00001 2.08113 A81 2.08272 -0.00001 -0.00001 0.00000 -0.00001 2.08272 A82 2.05316 0.00001 0.00002 -0.00001 0.00000 2.05316 A83 2.14730 -0.00000 -0.00001 0.00001 0.00000 2.14730 A84 3.14145 0.00000 -0.00005 0.00004 -0.00001 3.14144 A85 3.14203 -0.00001 -0.00004 -0.00021 -0.00025 3.14179 D1 0.00086 0.00000 -0.00007 0.00003 -0.00004 0.00082 D2 3.11745 0.00000 0.00016 -0.00006 0.00010 3.11755 D3 0.00677 -0.00000 0.00009 -0.00011 -0.00002 0.00675 D4 -3.11285 -0.00000 -0.00012 0.00008 -0.00004 -3.11289 D5 1.28034 -0.00000 0.00039 -0.00034 0.00005 1.28039 D6 -0.82432 -0.00000 0.00042 -0.00032 0.00011 -0.82422 D7 -2.92362 -0.00001 0.00042 -0.00034 0.00008 -2.92354 D8 0.00242 -0.00000 0.00002 -0.00008 -0.00006 0.00236 D9 3.11154 -0.00001 -0.00021 -0.00003 -0.00024 3.11130 D10 -0.00318 -0.00000 -0.00008 -0.00007 -0.00015 -0.00334 D11 -3.13407 0.00000 0.00005 0.00009 0.00013 -3.13394 D12 -3.10880 -0.00000 0.00017 -0.00013 0.00004 -3.10876 D13 0.04349 0.00000 0.00030 0.00003 0.00033 0.04382 D14 -1.55977 -0.00001 0.00019 -0.00007 0.00012 -1.55965 D15 2.57788 -0.00000 0.00029 -0.00012 0.00018 2.57806 D16 0.53775 0.00000 0.00027 -0.00006 0.00022 0.53797 D17 1.54230 -0.00001 -0.00008 -0.00001 -0.00009 1.54221 D18 -0.60324 -0.00000 0.00002 -0.00006 -0.00004 -0.60327 D19 -2.64337 -0.00000 -0.00000 0.00001 0.00000 -2.64336 D20 -0.00097 0.00001 0.00005 0.00021 0.00026 -0.00070 D21 3.13320 -0.00000 -0.00004 -0.00003 -0.00007 3.13313 D22 -0.00086 -0.00001 -0.00010 -0.00025 -0.00035 -0.00121 D23 -3.13488 -0.00000 -0.00001 -0.00000 -0.00001 -3.13489 D24 0.00238 0.00001 0.00011 0.00018 0.00029 0.00267 D25 3.13279 0.00000 -0.00003 0.00002 -0.00001 3.13277 D26 -0.00829 0.00000 0.00002 0.00006 0.00008 -0.00821 D27 -3.12469 -0.00000 -0.00021 0.00015 -0.00005 -3.12474 D28 0.01383 -0.00000 0.00005 -0.00015 -0.00010 0.01373 D29 3.14152 -0.00000 0.00006 -0.00012 -0.00006 3.14145 D30 0.92761 0.00001 0.00044 0.00006 0.00050 0.92811 D31 3.04379 0.00000 0.00037 0.00004 0.00041 3.04420 D32 -1.12580 0.00000 0.00044 -0.00001 0.00043 -1.12537 D33 3.05585 0.00000 0.00032 0.00010 0.00043 3.05627 D34 -1.11116 -0.00000 0.00025 0.00008 0.00033 -1.11083 D35 1.00243 -0.00000 0.00032 0.00004 0.00036 1.00279 D36 -1.13904 0.00000 0.00040 0.00005 0.00045 -1.13859 D37 0.97714 0.00000 0.00032 0.00003 0.00035 0.97749 D38 3.09073 -0.00000 0.00040 -0.00001 0.00038 3.09111 D39 -1.05453 -0.00000 0.00010 -0.00003 0.00007 -1.05446 D40 1.07368 0.00000 0.00004 0.00011 0.00015 1.07382 D41 3.13818 -0.00000 0.00007 -0.00001 0.00006 3.13824 D42 3.11833 -0.00001 0.00014 -0.00002 0.00011 3.11845 D43 -1.03665 0.00000 0.00007 0.00012 0.00019 -1.03646 D44 1.02785 -0.00001 0.00010 0.00000 0.00010 1.02795 D45 1.01211 0.00000 0.00007 0.00004 0.00011 1.01222 D46 3.14032 0.00001 0.00001 0.00018 0.00018 3.14050 D47 -1.07836 0.00000 0.00003 0.00006 0.00010 -1.07827 D48 -0.01167 -0.00000 -0.00001 -0.00007 -0.00008 -0.01176 D49 -3.13810 -0.00000 0.00007 -0.00013 -0.00006 -3.13816 D50 2.06950 0.00000 0.00000 -0.00005 -0.00004 2.06946 D51 -1.05693 0.00000 0.00008 -0.00010 -0.00002 -1.05695 D52 -2.11133 -0.00000 0.00005 -0.00010 -0.00004 -2.11137 D53 1.04543 -0.00000 0.00013 -0.00015 -0.00002 1.04541 D54 1.00740 -0.00000 0.00015 -0.00006 0.00009 1.00749 D55 3.10230 -0.00000 0.00016 -0.00002 0.00014 3.10244 D56 -1.09024 -0.00000 0.00013 -0.00006 0.00008 -1.09017 D57 -1.13028 0.00000 0.00035 -0.00022 0.00013 -1.13015 D58 0.96462 0.00000 0.00035 -0.00017 0.00018 0.96480 D59 3.05526 0.00000 0.00032 -0.00021 0.00012 3.05538 D60 3.08710 -0.00000 0.00023 -0.00011 0.00012 3.08723 D61 -1.10119 0.00000 0.00024 -0.00006 0.00018 -1.10101 D62 0.98946 -0.00000 0.00021 -0.00010 0.00011 0.98957 D63 2.36399 0.00000 -0.00081 0.00015 -0.00066 2.36332 D64 -0.80509 0.00000 -0.00056 0.00005 -0.00052 -0.80561 D65 -1.77020 -0.00000 -0.00092 0.00025 -0.00066 -1.77086 D66 1.34391 0.00000 -0.00067 0.00015 -0.00052 1.34339 D67 0.30316 0.00000 -0.00084 0.00022 -0.00063 0.30254 D68 -2.86592 0.00000 -0.00060 0.00011 -0.00048 -2.86640 D69 -0.01292 0.00000 -0.00010 0.00017 0.00007 -0.01285 D70 -3.13951 0.00000 -0.00010 0.00013 0.00003 -3.13948 D71 3.10440 0.00000 0.00014 -0.00004 0.00009 3.10449 D72 -0.02219 -0.00000 0.00013 -0.00008 0.00005 -0.02214 D73 2.87198 0.00001 0.00067 0.00053 0.00120 2.87318 D74 -0.27064 0.00001 0.00069 0.00050 0.00119 -0.26946 D75 -0.28538 0.00001 0.00068 0.00057 0.00124 -0.28414 D76 2.85518 0.00001 0.00069 0.00054 0.00123 2.85641 D77 3.13058 0.00000 0.00003 0.00006 0.00009 3.13067 D78 -0.02940 0.00000 0.00002 0.00013 0.00015 -0.02925 D79 -0.00999 0.00000 0.00002 0.00008 0.00010 -0.00989 D80 3.11321 0.00000 0.00001 0.00016 0.00016 3.11338 D81 -3.13372 -0.00000 -0.00001 -0.00007 -0.00008 -3.13380 D82 -0.00071 -0.00000 0.00004 -0.00013 -0.00009 -0.00080 D83 0.00686 -0.00000 0.00001 -0.00009 -0.00009 0.00678 D84 3.13988 -0.00000 0.00005 -0.00015 -0.00010 3.13977 D85 0.00630 -0.00000 -0.00003 -0.00001 -0.00004 0.00626 D86 3.13856 0.00000 -0.00003 0.00003 0.00000 3.13856 D87 -3.11714 -0.00000 -0.00002 -0.00009 -0.00011 -3.11725 D88 0.01512 -0.00000 -0.00002 -0.00005 -0.00007 0.01506 D89 3.13871 -0.00000 0.00001 -0.00001 -0.00000 3.13871 D90 0.00062 -0.00000 0.00002 -0.00005 -0.00003 0.00059 D91 0.00642 -0.00000 0.00001 -0.00005 -0.00004 0.00638 D92 -3.13167 -0.00000 0.00002 -0.00009 -0.00007 -3.13174 D93 3.14140 0.00000 0.00001 -0.00000 0.00001 3.14141 D94 0.00356 0.00000 -0.00002 0.00003 0.00002 0.00358 D95 -0.00369 0.00000 0.00000 0.00004 0.00004 -0.00365 D96 -3.14154 0.00000 -0.00003 0.00007 0.00004 -3.14149 D97 -0.00011 0.00000 -0.00001 0.00003 0.00002 -0.00009 D98 -3.13308 0.00000 -0.00006 0.00010 0.00004 -3.13304 D99 3.13772 0.00000 0.00001 0.00000 0.00002 3.13773 D100 0.00475 0.00000 -0.00003 0.00006 0.00003 0.00478 D101 -3.12687 0.00000 0.00000 0.00003 0.00003 -3.12683 D102 0.01493 0.00000 0.00001 0.00007 0.00007 0.01500 D103 0.00039 -0.00000 -0.00007 0.00008 0.00001 0.00040 D104 -3.14100 0.00000 -0.00007 0.00012 0.00005 -3.14095 D105 -0.01158 -0.00000 -0.00011 0.00009 -0.00001 -0.01159 D106 3.12705 -0.00000 0.00005 -0.00008 -0.00003 3.12702 D107 -3.13847 -0.00000 -0.00003 0.00004 0.00001 -3.13846 D108 0.00016 0.00000 0.00013 -0.00014 -0.00001 0.00015 D109 3.14071 0.00000 0.00000 -0.00002 -0.00001 3.14070 D110 -0.00068 0.00000 -0.00003 0.00003 0.00000 -0.00068 D111 -0.00109 -0.00000 0.00000 -0.00005 -0.00005 -0.00114 D112 3.14070 -0.00000 -0.00004 -0.00000 -0.00004 3.14067 D113 -3.14099 -0.00000 0.00005 -0.00005 -0.00000 -3.14099 D114 0.00058 0.00000 -0.00001 0.00003 0.00002 0.00061 D115 0.00041 -0.00000 0.00009 -0.00010 -0.00002 0.00039 D116 -3.14121 0.00000 0.00003 -0.00002 0.00001 -3.14120 D117 0.00014 0.00000 -0.00003 0.00005 0.00002 0.00016 D118 -3.14082 0.00000 -0.00003 0.00005 0.00001 -3.14081 D119 -3.14143 -0.00000 0.00002 -0.00003 -0.00001 -3.14143 D120 0.00079 0.00000 0.00002 -0.00003 -0.00001 0.00078 D121 3.13825 0.00000 0.00008 -0.00010 -0.00003 3.13823 D122 -0.00042 -0.00000 -0.00008 0.00007 -0.00001 -0.00043 D123 -0.00396 0.00000 0.00008 -0.00010 -0.00002 -0.00398 D124 3.14055 -0.00000 -0.00007 0.00007 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000068 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003563 0.000006 NO RMS Displacement 0.000669 0.000004 NO Predicted change in Energy=-4.758833D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964505 7.976028 6.695234 2 9 0 -1.994306 10.815234 2.800079 3 9 0 2.387815 9.359926 -0.035447 4 8 0 1.081125 8.426415 4.480137 5 7 0 1.111351 11.204589 5.090527 6 7 0 2.122915 10.931785 5.939582 7 7 0 2.689433 12.625198 4.553088 8 7 0 -0.489608 7.380691 6.490367 9 7 0 3.765393 4.211961 11.970240 10 6 0 3.042339 11.808394 5.577914 11 6 0 1.466122 12.211166 4.272835 12 6 0 -0.110520 10.433884 5.116459 13 6 0 -0.055160 9.193669 4.184481 14 6 0 -1.352777 8.342758 4.379030 15 6 0 -1.365911 7.118934 3.456018 16 6 0 -1.475980 7.893940 5.808405 17 6 0 -2.183963 7.276715 8.050326 18 6 0 -0.864633 7.031479 7.769039 19 6 0 2.980241 4.691979 11.259960 20 6 0 0.122916 6.436918 8.679270 21 6 0 -0.114243 6.362519 10.059463 22 6 0 0.816542 5.788781 10.908928 23 6 0 2.015046 5.281770 10.387159 24 6 0 2.267513 5.357392 9.011122 25 6 0 1.326944 5.930489 8.170404 26 6 0 0.069362 9.646643 2.735123 27 6 0 1.185851 9.289362 1.978710 28 6 0 1.300582 9.719777 0.666210 29 6 0 0.336892 10.505564 0.054620 30 6 0 -0.781682 10.868967 0.796911 31 6 0 -0.894513 10.438585 2.108512 32 1 0 4.000134 11.863359 6.078043 33 1 0 0.810507 12.608207 3.510312 34 1 0 0.897589 7.979281 5.329571 35 1 0 -2.211420 8.977151 4.142443 36 1 0 -2.733944 7.069002 8.957052 37 1 0 -1.027134 6.771306 10.479951 38 1 0 0.625709 5.738193 11.975424 39 1 0 3.194975 4.964821 8.608140 40 1 0 1.516890 5.982818 7.104213 41 1 0 1.958685 8.675278 2.423886 42 1 0 0.460578 10.823217 -0.974543 43 1 0 -1.568390 11.481850 0.370993 44 1 0 -0.941915 11.084126 4.839565 45 1 0 -0.251318 10.109549 6.148985 46 1 0 -0.485154 6.498711 3.638109 47 1 0 -2.260486 6.517258 3.635407 48 1 0 -1.365247 7.427374 2.407709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916768 0.000000 3 F 8.710027 5.418589 0.000000 4 O 4.634289 4.241147 4.792638 0.000000 5 N 5.441626 3.878511 5.595333 2.844599 0.000000 6 N 5.932062 5.178954 6.184002 3.080939 1.348546 7 N 7.626965 5.318498 5.639825 4.496860 2.190277 8 N 2.553725 5.261029 7.401566 2.757130 4.375479 9 N 9.342667 12.683422 13.135288 9.003808 10.162246 10 C 7.212324 5.836996 6.158995 4.060696 2.081067 11 C 6.590514 4.011508 5.247893 3.809926 1.344500 12 C 4.083971 3.009932 5.825564 2.419681 1.444863 13 C 4.031230 2.882069 4.878889 1.402582 2.495089 14 C 2.845516 3.002962 5.874884 2.437438 3.842946 15 C 3.712497 3.806280 5.594893 2.957416 5.049854 16 C 1.734622 4.225239 7.157418 2.930292 4.262632 17 C 1.713056 6.334207 9.519488 4.972813 5.920110 18 C 2.540609 6.346930 8.769839 4.068009 5.337957 19 C 8.183013 11.567625 12.236295 7.969859 9.163446 20 C 3.979627 7.630017 9.466786 4.744363 6.048700 21 C 4.695258 8.721236 10.823675 6.067738 7.045428 22 C 6.069233 9.945829 11.619007 6.953882 7.954350 23 C 6.759088 10.210676 11.198260 6.756768 7.996922 24 C 6.292425 9.302053 9.893188 5.599665 7.134248 25 C 4.977640 7.983221 8.956700 4.461854 6.111322 26 C 5.260968 2.372456 3.624015 2.357477 3.010127 27 C 6.418403 3.621647 2.346599 2.648166 3.654730 28 C 7.588199 4.075501 1.343090 4.033235 4.670659 29 C 7.835530 3.614959 2.350932 4.945902 5.142838 30 C 6.922718 2.342226 3.607733 4.796068 4.704397 31 C 5.602417 1.352654 4.066171 3.684641 3.674597 32 H 7.999905 6.912085 6.800111 4.783984 3.123177 33 H 6.771375 3.403844 5.060794 4.301299 2.134883 34 H 4.096439 4.775355 5.736757 0.977319 3.241211 35 H 2.843611 2.286401 6.225291 3.355324 4.111101 36 H 2.447790 7.244973 10.599329 6.036563 6.843931 37 H 4.419146 8.733224 11.355018 6.571294 7.298836 38 H 6.765941 10.808690 12.668188 7.975793 8.804496 39 H 7.117990 9.741126 9.730368 5.787176 7.459879 40 H 4.921693 7.362494 7.945950 3.612040 5.611265 41 H 6.555240 4.510773 2.588670 2.249492 3.771786 42 H 8.869225 4.502698 2.595643 5.990265 6.111794 43 H 7.364506 2.554651 4.507695 5.765473 5.434324 44 H 4.146644 2.310699 6.150261 3.359361 2.072051 45 H 3.494522 3.840725 6.765660 2.719080 2.043603 46 H 4.204243 4.648892 5.471335 2.622648 5.177222 47 H 3.462108 4.386482 6.569827 3.940154 5.954640 48 H 4.608852 3.468035 4.877422 3.358241 5.253419 6 7 8 9 10 6 N 0.000000 7 N 2.260742 0.000000 8 N 4.442849 6.431501 0.000000 9 N 9.177288 11.267404 7.627246 0.000000 10 C 1.320828 1.357196 5.736878 9.954417 0.000000 11 C 2.201417 1.321535 5.663552 11.336841 2.085646 12 C 2.431804 3.599859 3.369469 10.035404 3.470265 13 C 3.293241 4.409541 2.965257 10.001604 4.286367 14 C 4.606389 5.891439 2.475556 10.044183 5.724072 15 C 5.733919 6.925917 3.169179 10.357256 6.776883 16 C 4.711450 6.427386 1.304387 8.888035 5.982582 17 C 6.030256 8.036600 2.305455 7.755855 7.345963 18 C 5.242589 7.366371 1.377532 6.858346 6.548616 19 C 8.244793 10.392433 6.482132 1.162488 9.106748 20 C 5.631138 7.868113 2.461136 5.389671 6.855231 21 C 6.546487 8.797836 3.730418 4.829860 7.726956 22 C 7.269904 9.520558 4.874822 3.508342 8.343238 23 C 7.191332 9.403038 5.085641 2.591207 8.171964 24 C 6.366250 8.536574 4.248489 3.508851 7.348653 25 C 5.533815 7.730491 2.868008 4.830955 6.649312 26 C 4.017117 4.363664 4.421408 11.335070 4.646851 27 C 4.389094 4.473923 5.177377 11.500639 4.769312 28 C 5.472992 5.047593 6.526631 12.813759 5.614346 29 C 6.164764 5.501228 7.201860 13.904894 6.286779 30 C 5.906580 5.407573 6.683473 13.778058 6.193840 31 C 4.901552 4.858178 5.358668 12.559429 5.423277 32 H 2.100227 2.150308 6.357839 9.660072 1.081907 33 H 3.230194 2.148961 6.156131 12.280011 3.145752 34 H 3.254354 5.039661 1.905275 8.155702 4.395877 35 H 5.082987 6.123335 3.320552 10.940920 6.138281 36 H 6.900384 8.926322 3.349437 7.712546 8.200357 37 H 6.917178 9.121876 4.071494 5.633784 8.121750 38 H 8.102248 10.333483 5.833316 3.490992 9.144155 39 H 6.623834 8.682189 4.888511 3.492261 7.485991 40 H 5.120148 7.211402 2.521288 5.645344 6.212401 41 H 4.180779 4.546357 4.919996 10.691972 4.575873 42 H 7.111980 6.226526 8.275187 14.906304 7.111312 43 H 6.703542 6.076694 7.445134 14.691598 6.962577 44 H 3.259820 3.955206 4.079848 10.965032 4.116309 45 H 2.521290 4.186096 2.760432 9.208828 3.749717 46 H 5.634798 6.960533 2.985513 9.629163 6.663241 47 H 6.634114 7.915224 3.468764 10.540164 7.738824 48 H 6.076373 6.932565 4.175767 11.318319 6.976414 11 12 13 14 15 11 C 0.000000 12 C 2.521157 0.000000 13 C 3.380443 1.552347 0.000000 14 C 4.787698 2.541616 1.563876 0.000000 15 C 5.883743 3.914328 2.559932 1.532928 0.000000 16 C 5.445400 2.965567 2.518959 1.503240 2.479208 17 C 7.207036 4.782725 4.811577 3.912255 4.669237 18 C 6.669709 4.379637 4.263727 3.667410 4.342934 19 C 10.375483 8.959067 8.918592 8.913497 9.256384 20 C 7.386665 5.359464 5.275843 4.929702 5.473949 21 C 8.377905 6.403852 6.521834 6.141875 6.763454 22 C 9.257792 7.482588 7.587577 7.339504 7.878977 23 C 9.257581 7.670893 7.619838 7.537208 7.927594 24 C 8.370652 6.825996 6.588498 6.593572 6.867603 25 C 7.393059 5.627917 5.333493 5.232062 5.557815 26 C 3.300345 2.514531 1.523591 2.534764 2.994831 27 C 3.725386 3.582733 2.532724 3.619700 3.661241 28 C 4.386590 4.722909 3.806975 4.766710 4.653772 29 C 4.688025 5.082079 4.350923 5.121839 5.092967 30 C 4.351571 4.392977 3.848387 4.420346 4.634104 31 C 3.660455 3.108441 2.562025 3.123740 3.613596 32 H 3.130649 4.457076 5.211357 6.628344 7.627518 33 H 1.081163 2.855815 3.586495 4.860918 5.905240 34 H 4.398724 2.662100 1.921901 2.469776 3.061671 35 H 4.898997 2.735792 2.167511 1.093478 2.153842 36 H 8.125533 5.740639 5.870905 4.948571 5.668808 37 H 8.621873 6.559093 6.815095 6.308466 7.040685 38 H 10.096314 8.344876 8.550012 8.270633 8.857385 39 H 8.619358 7.282087 6.929307 7.069504 7.210149 40 H 6.841901 5.139224 4.615815 4.607704 4.786505 41 H 4.020415 3.824167 2.724702 3.859915 3.813193 42 H 5.520190 6.130092 5.434789 6.172655 6.057033 43 H 4.996452 5.073762 4.697693 5.095561 5.347281 44 H 2.718463 1.091193 2.188446 2.809982 4.220986 45 H 3.299445 1.091388 2.176371 2.732673 4.175903 46 H 6.069802 4.220362 2.783202 2.168465 1.092504 47 H 6.834801 4.706998 3.511142 2.170106 1.092913 48 H 5.863448 4.236835 2.827198 2.173520 1.092744 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227480 1.371093 0.000000 19 C 7.734979 6.606937 5.695862 0.000000 20 C 3.594614 2.534270 1.468768 4.227183 0.000000 21 C 4.719224 3.025909 2.501327 3.715875 1.402394 22 C 5.975173 4.403247 3.772208 2.451079 2.423339 23 C 6.322633 5.203102 4.267152 1.428718 2.798465 24 C 5.541229 4.941920 3.762403 2.451128 2.423798 25 C 4.158193 3.762076 2.485213 3.716537 1.401820 26 C 3.860714 6.240627 5.749064 10.280796 6.755597 27 C 4.868173 7.229863 6.544495 10.511772 7.359604 28 C 6.122511 8.522663 7.897169 11.845993 8.739176 29 C 6.573670 8.983958 8.545478 12.897469 9.538567 30 C 5.869234 8.214785 7.958879 12.719380 9.088066 31 C 4.527972 6.853121 6.606877 11.479817 7.760371 32 H 6.768813 7.947973 7.062046 8.906242 7.158594 33 H 5.721325 7.615995 7.214065 11.288554 8.079339 34 H 2.422889 4.170380 3.155116 7.093187 3.768220 35 H 2.118878 4.261899 4.330319 9.796687 5.699536 36 H 3.489552 1.080636 2.215199 6.603449 2.939106 37 H 4.825465 2.738023 2.728212 4.581601 2.162610 38 H 6.862687 5.066330 4.646223 2.673999 3.406706 39 H 6.183533 5.881240 4.632017 2.674453 3.407297 40 H 3.780050 4.033065 2.685766 4.591066 2.151784 41 H 4.884914 7.125612 6.264492 9.746099 6.892760 42 H 7.638017 10.050848 9.622041 13.914878 10.608946 43 H 6.515143 8.776916 8.662110 13.614771 9.866069 44 H 3.376561 5.133036 5.001174 9.872402 6.121580 45 H 2.554352 3.921118 3.532030 8.118811 4.475557 46 H 2.763799 4.791545 4.182395 8.565387 5.078078 47 H 2.689353 4.480418 4.393147 9.430306 5.579213 48 H 3.434338 5.703694 5.399186 10.233670 6.521359 21 22 23 24 25 21 C 0.000000 22 C 1.384604 0.000000 23 C 2.410244 1.402039 0.000000 24 C 2.789635 2.427567 1.401048 0.000000 25 C 2.414998 2.789284 2.410046 1.385610 0.000000 26 C 8.029019 9.069315 9.021722 7.913135 6.703253 27 C 8.692250 9.598919 9.351490 8.129280 7.045496 28 C 10.075024 10.981817 10.709959 9.465882 8.406684 29 C 10.838138 11.844582 11.698957 10.509515 9.368963 30 C 10.322229 11.428714 11.446017 10.351247 9.121583 31 C 8.968877 10.099293 10.178127 9.135806 7.874284 32 H 7.939714 8.388874 8.113346 7.343878 6.835413 33 H 9.096986 10.062014 10.120208 9.217163 8.159355 34 H 5.099960 5.994504 5.839903 4.722797 3.528771 35 H 6.800409 8.069670 8.397340 7.541056 6.166574 36 H 2.928696 4.249087 5.271841 5.286502 4.290203 37 H 1.085029 2.132726 3.388537 3.874443 3.403332 38 H 2.146677 1.084615 2.158973 3.409929 3.873872 39 H 3.874380 3.410202 2.158147 1.084754 2.147945 40 H 3.396802 3.873499 3.393724 2.142637 1.084242 41 H 8.243053 9.035059 8.656373 7.382101 6.399643 42 H 11.915432 12.910815 12.736258 11.526221 10.407662 43 H 11.053892 12.212576 12.312822 11.263879 10.001569 44 H 7.087027 8.244394 8.554926 7.778034 6.542338 45 H 5.417643 6.516626 6.812193 6.092564 4.903222 46 H 6.433499 7.420460 7.299426 6.144026 4.914090 47 H 6.774865 7.931135 8.086579 7.123649 5.812069 48 H 7.826127 8.928378 8.927577 7.815807 6.534311 26 27 28 29 30 26 C 0.000000 27 C 1.395119 0.000000 28 C 2.408662 1.386029 0.000000 29 C 2.827440 2.429404 1.385713 0.000000 30 C 2.444384 2.786214 2.381920 1.390780 0.000000 31 C 1.396019 2.380226 2.723116 2.395688 1.385011 32 H 5.616041 5.599124 6.416422 7.179455 7.193395 33 H 3.149774 3.674428 4.083150 4.072742 3.594797 34 H 3.193309 3.609387 4.993863 5.875509 5.631629 35 H 2.762379 4.039884 4.996984 5.053736 4.100696 36 H 7.294872 8.306145 9.593856 10.024634 9.210806 37 H 8.333801 9.138326 10.508152 11.157634 10.517240 38 H 10.048317 10.623504 12.008613 12.841995 12.380014 39 H 8.135186 8.166246 9.448418 10.584479 10.568256 40 H 5.882849 6.108486 7.447117 8.458393 8.303009 41 H 2.147082 1.082845 2.147907 3.404935 3.868971 42 H 3.911393 3.405941 2.148314 1.084148 2.164106 43 H 3.411645 3.870090 3.379800 2.164100 1.084408 44 H 2.741845 3.991623 4.930226 4.986560 4.051545 45 H 3.459996 4.486575 5.711492 6.135480 5.431638 46 H 3.321497 3.651519 4.732473 5.438016 5.221060 47 H 4.003967 4.722969 5.635021 5.956089 5.401971 48 H 2.662792 3.187341 3.923592 4.231969 3.844448 31 32 33 34 35 31 C 0.000000 32 H 6.461016 0.000000 33 H 3.095059 4.161942 0.000000 34 H 4.431143 5.027133 4.974358 0.000000 35 H 2.829649 7.117595 4.766151 3.474328 0.000000 36 H 7.851120 8.753420 8.538905 5.212989 5.205239 37 H 9.140433 8.401145 9.274815 5.629402 6.814124 38 H 11.034524 9.147869 10.903639 7.018814 8.938441 39 H 9.430333 7.391854 9.491832 5.011384 8.079007 40 H 7.115178 6.465315 7.570395 2.742035 5.624803 41 H 3.368895 5.261582 4.238699 3.170701 4.520436 42 H 3.389608 7.959229 4.839686 6.929705 6.060617 43 H 2.135763 7.982758 4.096724 6.552598 4.572838 44 H 2.806709 5.154113 2.675951 3.641970 2.556749 45 H 4.104557 4.599536 3.785942 2.555282 3.024985 46 H 4.246157 7.406115 6.246679 2.639149 3.062191 47 H 4.424262 8.587353 6.822485 3.870547 2.512084 48 H 3.062435 7.869984 5.726314 3.736617 2.475303 36 37 38 39 40 36 H 0.000000 37 H 2.306739 0.000000 38 H 4.708386 2.456757 0.000000 39 H 6.300904 4.959160 4.305558 0.000000 40 H 4.762604 4.299928 4.958098 2.472667 0.000000 41 H 8.202630 8.800023 10.081427 7.317165 5.417563 42 H 11.087636 12.240780 13.913532 11.559652 9.476896 43 H 9.723793 11.165716 13.132649 11.533079 9.224672 44 H 6.023810 7.100820 9.053007 8.292280 6.098992 45 H 4.826344 5.522954 7.336574 6.662777 4.590090 46 H 5.802882 6.868687 8.445308 6.371607 4.035865 47 H 5.371079 6.959417 8.859625 7.543222 5.156240 48 H 6.700422 8.105914 9.917581 8.081160 5.696544 41 42 43 44 45 41 H 0.000000 42 H 4.290371 0.000000 43 H 4.952926 2.522097 0.000000 44 H 4.477894 5.986560 4.529767 0.000000 45 H 4.562632 7.194496 6.083016 1.772373 0.000000 46 H 3.490577 6.393146 6.056329 4.762159 4.404239 47 H 4.891445 6.870015 5.981853 4.903561 4.822798 48 H 3.550500 5.128841 4.541834 4.411913 4.736249 46 47 48 46 H 0.000000 47 H 1.775431 0.000000 48 H 1.775067 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303141 0.0724243 0.0656496 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9334651418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.001118 0.000070 0.000137 Rot= 1.000000 0.000004 -0.000012 0.000027 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1107 584. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1614 1396. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157781 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011279 -0.000007778 0.000002465 2 9 0.000004209 -0.000004698 0.000002298 3 9 -0.000001497 0.000000798 -0.000000625 4 8 0.000013910 0.000004752 -0.000027724 5 7 0.000002407 -0.000003844 0.000002424 6 7 0.000006324 -0.000013803 -0.000002635 7 7 0.000009135 -0.000017771 -0.000020338 8 7 0.000002768 -0.000006850 -0.000000835 9 7 -0.000006031 -0.000004804 -0.000005516 10 6 -0.000017407 0.000018500 0.000014429 11 6 -0.000001627 0.000011385 0.000010406 12 6 0.000002303 0.000002684 -0.000006947 13 6 0.000005540 0.000001948 0.000005271 14 6 0.000004601 -0.000006031 -0.000004001 15 6 -0.000005641 0.000002409 0.000003418 16 6 -0.000025669 0.000009075 0.000000945 17 6 -0.000000154 0.000010950 -0.000004668 18 6 0.000003096 -0.000006622 0.000010446 19 6 0.000007163 0.000006562 0.000005707 20 6 0.000001996 0.000002207 -0.000010832 21 6 -0.000000192 -0.000004893 0.000002783 22 6 -0.000006215 0.000003082 -0.000002708 23 6 0.000002363 -0.000008367 -0.000003187 24 6 -0.000004403 -0.000000121 -0.000001732 25 6 0.000001799 0.000005622 0.000002016 26 6 -0.000000351 0.000000834 0.000000162 27 6 0.000002350 -0.000001864 0.000001684 28 6 -0.000000517 0.000002762 -0.000003307 29 6 0.000004113 -0.000001282 -0.000001217 30 6 0.000000093 -0.000000550 0.000006792 31 6 -0.000007119 0.000009313 -0.000000970 32 1 0.000000523 -0.000001823 -0.000000650 33 1 0.000001748 0.000000394 -0.000000070 34 1 -0.000008251 -0.000006062 0.000022486 35 1 -0.000001232 0.000007884 -0.000001027 36 1 -0.000003341 0.000002074 -0.000001452 37 1 0.000001133 -0.000004254 0.000002684 38 1 -0.000000909 -0.000001866 0.000000668 39 1 0.000000837 -0.000001615 -0.000002062 40 1 0.000002496 -0.000004690 0.000001154 41 1 -0.000002005 0.000000604 0.000002239 42 1 -0.000000011 0.000000961 0.000000807 43 1 -0.000000119 0.000001351 0.000000391 44 1 -0.000002382 0.000001639 0.000003189 45 1 0.000000818 -0.000002650 -0.000000253 46 1 0.000001463 0.000002304 0.000000529 47 1 0.000001185 0.000001247 -0.000001183 48 1 -0.000000581 0.000000897 -0.000001453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027724 RMS 0.000006657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023918 RMS 0.000003604 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= -4.92D-08 DEPred=-4.76D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.28D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00145 0.00319 0.00337 0.00514 0.00776 Eigenvalues --- 0.00938 0.00960 0.01310 0.01603 0.01626 Eigenvalues --- 0.01802 0.01885 0.02047 0.02074 0.02078 Eigenvalues --- 0.02139 0.02148 0.02180 0.02182 0.02185 Eigenvalues --- 0.02193 0.02210 0.02217 0.02218 0.02236 Eigenvalues --- 0.02244 0.02261 0.02268 0.02276 0.02282 Eigenvalues --- 0.02453 0.02494 0.02517 0.03126 0.04190 Eigenvalues --- 0.04615 0.04849 0.05193 0.05309 0.05519 Eigenvalues --- 0.05602 0.05777 0.05947 0.06153 0.06665 Eigenvalues --- 0.07016 0.08394 0.08583 0.09641 0.12752 Eigenvalues --- 0.15538 0.15682 0.15903 0.15986 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16021 0.16034 0.16363 0.16887 0.18364 Eigenvalues --- 0.18951 0.19316 0.21157 0.22037 0.22381 Eigenvalues --- 0.22464 0.22891 0.23328 0.23440 0.23826 Eigenvalues --- 0.23958 0.24642 0.24697 0.24959 0.24986 Eigenvalues --- 0.25030 0.25141 0.25465 0.25863 0.26811 Eigenvalues --- 0.27723 0.28308 0.29332 0.30239 0.30797 Eigenvalues --- 0.31247 0.33321 0.34127 0.34467 0.34527 Eigenvalues --- 0.34561 0.34597 0.34713 0.34831 0.35323 Eigenvalues --- 0.35419 0.35452 0.35482 0.35493 0.35518 Eigenvalues --- 0.35668 0.35834 0.35943 0.36031 0.36392 Eigenvalues --- 0.39815 0.40294 0.41020 0.41739 0.42461 Eigenvalues --- 0.43046 0.43686 0.45506 0.46559 0.46747 Eigenvalues --- 0.46775 0.46948 0.47041 0.47518 0.47772 Eigenvalues --- 0.47939 0.48167 0.50039 0.51314 0.52382 Eigenvalues --- 0.52680 0.54224 0.54598 0.57061 0.59987 Eigenvalues --- 0.63646 0.67881 1.26384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.22797287D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.88331 -0.61178 -0.32440 -0.04037 0.08408 RFO-DIIS coefs: 0.00916 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00070118 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 -0.00001 0.00002 -0.00000 0.00002 3.27798 R2 3.23721 -0.00001 -0.00005 0.00001 -0.00004 3.23717 R3 2.55615 -0.00000 -0.00004 0.00001 -0.00003 2.55612 R4 2.53807 -0.00000 0.00005 -0.00002 0.00003 2.53810 R5 2.65050 0.00000 0.00008 -0.00005 0.00003 2.65053 R6 1.84687 0.00002 0.00013 -0.00008 0.00005 1.84692 R7 2.54838 -0.00000 0.00005 -0.00002 0.00003 2.54841 R8 2.54074 0.00000 -0.00007 0.00004 -0.00003 2.54071 R9 2.73039 -0.00001 0.00003 -0.00003 0.00000 2.73040 R10 2.49600 -0.00000 -0.00001 -0.00000 -0.00001 2.49599 R11 2.56473 0.00000 0.00001 -0.00000 0.00001 2.56474 R12 2.49734 -0.00001 0.00005 -0.00004 0.00001 2.49734 R13 2.46494 0.00001 -0.00004 0.00001 -0.00003 2.46491 R14 2.60316 0.00000 0.00002 0.00001 0.00003 2.60318 R15 2.19678 -0.00001 -0.00000 -0.00000 -0.00001 2.19678 R16 2.04451 -0.00000 0.00001 -0.00001 -0.00000 2.04451 R17 2.04310 0.00000 0.00001 -0.00000 0.00001 2.04311 R18 2.93351 -0.00001 -0.00003 -0.00002 -0.00005 2.93346 R19 2.06206 0.00000 0.00001 0.00000 0.00002 2.06207 R20 2.06242 0.00000 0.00001 -0.00000 0.00001 2.06243 R21 2.95530 0.00000 0.00010 -0.00006 0.00004 2.95534 R22 2.87917 -0.00000 -0.00004 -0.00003 -0.00006 2.87911 R23 2.89681 -0.00000 -0.00004 -0.00001 -0.00005 2.89677 R24 2.84071 0.00000 -0.00002 0.00002 -0.00000 2.84071 R25 2.06637 0.00001 -0.00001 0.00002 0.00001 2.06638 R26 2.06453 0.00000 -0.00002 0.00001 -0.00001 2.06452 R27 2.06531 -0.00000 0.00002 -0.00002 0.00001 2.06531 R28 2.06499 0.00000 -0.00001 0.00001 0.00000 2.06499 R29 2.59099 0.00000 0.00001 0.00001 0.00001 2.59100 R30 2.04211 0.00000 -0.00000 0.00000 -0.00000 2.04211 R31 2.77557 0.00000 -0.00003 0.00002 -0.00001 2.77556 R32 2.69989 0.00000 0.00002 -0.00001 0.00001 2.69990 R33 2.65014 0.00001 -0.00003 0.00003 -0.00000 2.65014 R34 2.64906 0.00000 -0.00003 0.00003 -0.00000 2.64905 R35 2.61652 -0.00000 0.00002 -0.00002 -0.00000 2.61652 R36 2.05041 -0.00000 -0.00000 -0.00000 -0.00001 2.05040 R37 2.64947 0.00000 -0.00005 0.00003 -0.00002 2.64945 R38 2.04963 0.00000 -0.00001 0.00001 -0.00000 2.04963 R39 2.64760 -0.00000 -0.00001 0.00001 -0.00001 2.64759 R40 2.61842 -0.00000 0.00001 -0.00001 -0.00000 2.61842 R41 2.04989 0.00000 -0.00001 0.00001 -0.00000 2.04989 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63639 -0.00000 0.00001 -0.00000 0.00001 2.63640 R44 2.63809 -0.00000 0.00002 -0.00003 -0.00000 2.63809 R45 2.61922 0.00000 -0.00003 0.00002 -0.00001 2.61920 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 -0.00001 0.00001 -0.00000 2.61861 R48 2.62819 0.00000 -0.00001 0.00001 0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R50 2.61729 -0.00000 0.00003 -0.00002 0.00001 2.61730 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56490 0.00000 -0.00002 0.00002 -0.00000 1.56490 A2 1.85599 -0.00001 0.00006 -0.00013 -0.00007 1.85592 A3 1.91392 0.00000 -0.00003 0.00004 0.00001 1.91394 A4 2.11197 0.00000 0.00002 -0.00004 -0.00002 2.11195 A5 2.25674 -0.00000 -0.00000 -0.00000 -0.00000 2.25674 A6 1.78799 -0.00001 0.00004 -0.00007 -0.00003 1.78797 A7 1.78470 -0.00000 0.00001 -0.00003 -0.00002 1.78468 A8 1.95971 0.00000 0.00002 0.00001 0.00003 1.95974 A9 2.00996 0.00001 -0.00005 0.00007 0.00003 2.00999 A10 2.12161 -0.00000 0.00006 -0.00005 0.00001 2.12162 A11 2.15158 -0.00000 -0.00001 -0.00002 -0.00003 2.15155 A12 1.92819 0.00000 0.00002 -0.00001 0.00001 1.92820 A13 2.14583 0.00000 -0.00003 0.00003 -0.00000 2.14583 A14 2.20911 -0.00000 0.00001 -0.00002 -0.00001 2.20910 A15 1.96625 -0.00001 0.00007 -0.00006 0.00001 1.96625 A16 1.89854 0.00000 -0.00007 0.00004 -0.00003 1.89851 A17 1.85938 0.00000 -0.00006 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-0.00000 0.00000 -0.00000 0.00039 D116 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D117 0.00016 0.00000 0.00001 -0.00001 0.00001 0.00017 D118 -3.14081 0.00000 -0.00002 0.00003 0.00001 -3.14080 D119 -3.14143 -0.00000 0.00001 -0.00001 -0.00000 -3.14144 D120 0.00078 0.00000 -0.00002 0.00002 -0.00000 0.00078 D121 3.13823 0.00000 -0.00009 0.00009 0.00000 3.13823 D122 -0.00043 -0.00000 -0.00003 0.00001 -0.00002 -0.00045 D123 -0.00398 0.00000 -0.00006 0.00006 -0.00000 -0.00398 D124 3.14055 -0.00000 -0.00000 -0.00002 -0.00002 3.14053 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004298 0.000006 NO RMS Displacement 0.000701 0.000004 NO Predicted change in Energy=-3.083058D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964291 7.976920 6.695598 2 9 0 -1.994163 10.815263 2.800244 3 9 0 2.387818 9.359818 -0.035431 4 8 0 1.081182 8.426313 4.480162 5 7 0 1.111312 11.204757 5.090231 6 7 0 2.123094 10.932175 5.939121 7 7 0 2.689268 12.625187 4.551967 8 7 0 -0.489676 7.380549 6.490473 9 7 0 3.765147 4.211281 11.970187 10 6 0 3.042342 11.808804 5.577079 11 6 0 1.465869 12.211093 4.272175 12 6 0 -0.110420 10.433841 5.116475 13 6 0 -0.055083 9.193638 4.184526 14 6 0 -1.352720 8.342731 4.379137 15 6 0 -1.365813 7.118866 3.456222 16 6 0 -1.475913 7.894095 5.808568 17 6 0 -2.183833 7.277558 8.050689 18 6 0 -0.864641 7.031694 7.769275 19 6 0 2.980121 4.691578 11.259959 20 6 0 0.122827 6.436900 8.679433 21 6 0 -0.114826 6.361290 10.059472 22 6 0 0.815943 5.787431 10.908873 23 6 0 2.014924 5.281462 10.387213 24 6 0 2.267851 5.358212 9.011327 25 6 0 1.327302 5.931433 8.170673 26 6 0 0.069428 9.646583 2.735192 27 6 0 1.185894 9.289265 1.978756 28 6 0 1.300607 9.719705 0.666271 29 6 0 0.336952 10.505550 0.054708 30 6 0 -0.781592 10.868991 0.797032 31 6 0 -0.894422 10.438596 2.108633 32 1 0 4.000253 11.863958 6.076966 33 1 0 0.810059 12.607915 3.509702 34 1 0 0.897539 7.979146 5.329588 35 1 0 -2.211358 8.977114 4.142486 36 1 0 -2.733773 7.070328 8.957550 37 1 0 -1.028126 6.769153 10.479959 38 1 0 0.624695 5.735919 11.975250 39 1 0 3.195666 4.966421 8.608402 40 1 0 1.517628 5.984593 7.104594 41 1 0 1.958708 8.675125 2.423887 42 1 0 0.460625 10.823211 -0.974452 43 1 0 -1.568281 11.481914 0.371136 44 1 0 -0.941976 11.083957 4.839737 45 1 0 -0.250921 10.109545 6.149058 46 1 0 -0.485081 6.498637 3.638380 47 1 0 -2.260418 6.517220 3.635579 48 1 0 -1.365091 7.427279 2.407904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916414 0.000000 3 F 8.710007 5.418591 0.000000 4 O 4.634216 4.241103 4.792631 0.000000 5 N 5.441201 3.878108 5.595148 2.844792 0.000000 6 N 5.931886 5.178611 6.183660 3.081150 1.348561 7 N 7.626550 5.317789 5.638948 4.496848 2.190273 8 N 2.553714 5.261039 7.401683 2.757275 4.375889 9 N 9.342733 12.683457 13.135422 9.003923 10.162939 10 C 7.212077 5.836464 6.158426 4.060865 2.081050 11 C 6.589956 4.010828 5.247402 3.809962 1.344485 12 C 4.083462 3.009800 5.825535 2.419706 1.444863 13 C 4.031051 2.882002 4.878875 1.402600 2.495071 14 C 2.845517 3.002960 5.874904 2.437431 3.842954 15 C 3.712809 3.806374 5.594930 2.957305 5.049815 16 C 1.734633 4.225141 7.157449 2.930299 4.262654 17 C 1.713037 6.333917 9.519514 4.972788 5.919897 18 C 2.540623 6.346849 8.769954 4.068102 5.338176 19 C 8.183087 11.567619 12.236386 7.969935 9.164032 20 C 3.979643 7.629978 9.466915 4.744479 6.049126 21 C 4.695249 8.721593 10.824115 6.068234 7.046697 22 C 6.069244 9.946138 11.619403 6.954306 7.955580 23 C 6.759150 10.210673 11.198373 6.756865 7.997496 24 C 6.292499 9.301705 9.892981 5.599364 7.134049 25 C 4.977714 7.982821 8.956487 4.461488 6.110950 26 C 5.260802 2.372436 3.624019 2.357462 3.009924 27 C 6.418323 3.621640 2.346604 2.648147 3.654579 28 C 7.588112 4.075488 1.343105 4.033209 4.670401 29 C 7.835406 3.614967 2.350931 4.945882 5.142473 30 C 6.922523 2.342237 3.607735 4.796045 4.703976 31 C 5.602183 1.352640 4.066186 3.684622 3.674221 32 H 7.999790 6.911561 6.799416 4.784158 3.123167 33 H 6.770655 3.403027 5.060379 4.301291 2.134872 34 H 4.096306 4.775258 5.736778 0.977347 3.241536 35 H 2.843533 2.286390 6.225260 3.355328 4.111052 36 H 2.447749 7.244583 10.599347 6.036520 6.843561 37 H 4.419143 8.733972 11.355776 6.572133 7.300749 38 H 6.765917 10.809204 12.668769 7.976399 8.806160 39 H 7.118076 9.740533 9.729872 5.786559 7.459148 40 H 4.921813 7.361758 7.945397 3.611112 5.610068 41 H 6.555221 4.510768 2.588665 2.249495 3.771805 42 H 8.869108 4.502707 2.595641 5.990244 6.111411 43 H 7.364282 2.554675 4.507694 5.765453 5.433866 44 H 4.145800 2.310590 6.150402 3.359394 2.072035 45 H 3.494163 3.840766 6.765570 2.719004 2.043595 46 H 4.204567 4.648986 5.471453 2.622539 5.177249 47 H 3.462640 4.386554 6.569838 3.940082 5.954627 48 H 4.609107 3.468156 4.877388 3.358061 5.253265 6 7 8 9 10 6 N 0.000000 7 N 2.260761 0.000000 8 N 4.443490 6.431930 0.000000 9 N 9.178263 11.268598 7.627256 0.000000 10 C 1.320822 1.357202 5.737498 9.955733 0.000000 11 C 2.201428 1.321538 5.663847 11.337683 2.085636 12 C 2.431803 3.599850 3.369613 10.035618 3.470243 13 C 3.293261 4.409310 2.965393 10.001727 4.286297 14 C 4.606522 5.891262 2.475556 10.044176 5.724097 15 C 5.733985 6.925598 3.169034 10.357046 6.776827 16 C 4.711668 6.427364 1.304373 8.888047 5.982738 17 C 6.030304 8.036499 2.305439 7.755957 7.346009 18 C 5.243070 7.366717 1.377546 6.858376 6.549124 19 C 8.245658 10.393455 6.482134 1.162486 9.107903 20 C 5.631862 7.868767 2.461133 5.389706 6.856057 21 C 6.548173 8.799544 3.730570 4.829860 7.728840 22 C 7.271552 9.522316 4.874928 3.508338 8.345167 23 C 7.192203 9.403996 5.085644 2.591210 8.173076 24 C 6.366197 8.536534 4.248353 3.508874 7.348744 25 C 5.533582 7.730222 2.867824 4.830974 6.649179 26 C 4.016896 4.363063 4.421498 11.335166 4.646476 27 C 4.388848 4.473246 5.177482 11.500745 4.768900 28 C 5.472615 5.046667 6.526722 12.813868 5.613735 29 C 6.164303 5.500145 7.201946 13.904998 6.286032 30 C 5.906122 5.406536 6.683541 13.778146 6.193107 31 C 4.901189 4.857355 5.358731 12.559509 5.422702 32 H 2.100226 2.150296 6.358569 9.661718 1.081907 33 H 3.230208 2.148963 6.156270 12.280709 3.145745 34 H 3.254826 5.039910 1.905345 8.155828 4.396329 35 H 5.083073 6.123091 3.320580 10.940963 6.138231 36 H 6.900285 8.926085 3.349429 7.712722 8.200259 37 H 6.919548 9.124322 4.071822 5.633733 8.124348 38 H 8.104389 10.335841 5.833473 3.490986 9.146668 39 H 6.623119 8.681464 4.888291 3.492297 7.485362 40 H 5.118934 7.210142 2.520934 5.645349 6.211239 41 H 4.180689 4.545925 4.920125 10.692097 4.575678 42 H 7.111481 6.225373 8.275270 14.906413 7.110500 43 H 6.703052 6.075619 7.445191 14.691682 6.961792 44 H 3.259806 3.955267 4.079796 10.965126 4.116292 45 H 2.521257 4.186151 2.760613 9.208901 3.749696 46 H 5.634913 6.960299 2.985335 9.628885 6.663268 47 H 6.634253 7.914950 3.468615 10.539947 7.738834 48 H 6.076284 6.932033 4.175633 11.318093 6.976167 11 12 13 14 15 11 C 0.000000 12 C 2.521142 0.000000 13 C 3.380239 1.552320 0.000000 14 C 4.787495 2.541597 1.563898 0.000000 15 C 5.883450 3.914270 2.559905 1.532903 0.000000 16 C 5.445278 2.965446 2.518944 1.503237 2.479241 17 C 7.206752 4.782340 4.811461 3.912242 4.669419 18 C 6.669870 4.379589 4.263779 3.667434 4.342949 19 C 10.376184 8.959209 8.918675 8.913481 9.256198 20 C 7.387083 5.359534 5.275930 4.929703 5.473853 21 C 8.379237 6.404601 6.522328 6.142044 6.763269 22 C 9.259136 7.483257 7.588002 7.339626 7.878755 23 C 9.258237 7.671035 7.619933 7.537199 7.927426 24 C 8.370467 6.825544 6.588211 6.593411 6.867504 25 C 7.392674 5.627330 5.333136 5.231885 5.557780 26 C 3.299861 2.514485 1.523559 2.534776 2.994854 27 C 3.724948 3.582704 2.532704 3.619712 3.661248 28 C 4.385986 4.722850 3.806936 4.766716 4.653814 29 C 4.687256 5.082005 4.350885 5.121862 5.093067 30 C 4.350740 4.392883 3.848343 4.420368 4.634225 31 C 3.659732 3.108343 2.561980 3.123760 3.613697 32 H 3.130635 4.457063 5.211304 6.628422 7.627507 33 H 1.081166 2.855801 3.586245 4.860589 5.904823 34 H 4.398921 2.662128 1.921887 2.469659 3.061429 35 H 4.898718 2.735808 2.167526 1.093483 2.153832 36 H 8.125097 5.740127 5.870739 4.948553 5.669064 37 H 8.623880 6.560418 6.815968 6.308846 7.040541 38 H 10.098159 8.345876 8.550631 8.270826 8.857116 39 H 8.618605 7.281239 6.928739 7.069227 7.210068 40 H 6.840657 5.137992 4.614996 4.607367 4.786589 41 H 4.020215 3.824187 2.724713 3.859928 3.813148 42 H 5.519404 6.130016 5.434750 6.172675 6.057137 43 H 4.995585 5.073664 4.697650 5.095587 5.347423 44 H 2.718507 1.091201 2.188421 2.809836 4.220864 45 H 3.299479 1.091391 2.176379 2.732803 4.175944 46 H 6.069602 4.220304 2.783200 2.168456 1.092499 47 H 6.834520 4.706960 3.511133 2.170089 1.092917 48 H 5.862996 4.236741 2.827106 2.173469 1.092744 16 17 18 19 20 16 C 0.000000 17 C 2.430715 0.000000 18 C 2.227502 1.371099 0.000000 19 C 7.734987 6.607052 5.695894 0.000000 20 C 3.594614 2.534306 1.468761 4.227221 0.000000 21 C 4.719347 3.025814 2.501333 3.715885 1.402392 22 C 5.975261 4.403220 3.772218 2.451086 2.423349 23 C 6.322641 5.203202 4.267178 1.428724 2.798497 24 C 5.541131 4.942085 3.762411 2.451138 2.423809 25 C 4.158076 3.762249 2.485218 3.716550 1.401818 26 C 3.860691 6.240511 5.749098 10.280850 6.755658 27 C 4.868179 7.229827 6.544573 10.511836 7.359698 28 C 6.122511 8.522620 7.897239 11.846057 8.739264 29 C 6.573666 8.983875 8.545528 12.897530 9.538640 30 C 5.869206 8.214634 7.958890 12.719425 9.088105 31 C 4.527928 6.852939 6.606871 11.479855 7.760398 32 H 6.769065 7.948180 7.062711 8.907701 7.159625 33 H 5.721062 7.615554 7.214072 11.289112 8.079594 34 H 2.422794 4.170309 3.155157 7.093275 3.768310 35 H 2.118877 4.261843 4.330347 9.796719 5.699561 36 H 3.489540 1.080636 2.215207 6.603645 2.939174 37 H 4.825754 2.737789 2.728271 4.581568 2.162633 38 H 6.862816 5.066227 4.646222 2.674009 3.406708 39 H 6.183365 5.881447 4.632017 2.674463 3.407301 40 H 3.779838 4.033320 2.685783 4.591060 2.151783 41 H 4.884945 7.125640 6.264610 9.746184 6.892892 42 H 7.638013 10.050770 9.622094 13.914941 10.609020 43 H 6.515109 8.776733 8.662103 13.614812 9.866094 44 H 3.376231 5.132358 5.000901 9.872416 6.121454 45 H 2.554360 3.920778 3.531986 8.118825 4.475579 46 H 2.763832 4.791758 4.182405 8.565136 5.077950 47 H 2.689445 4.480756 4.393213 9.430133 5.579137 48 H 3.434344 5.703839 5.399189 10.233465 6.521260 21 22 23 24 25 21 C 0.000000 22 C 1.384603 0.000000 23 C 2.410244 1.402030 0.000000 24 C 2.789610 2.427539 1.401045 0.000000 25 C 2.414968 2.789258 2.410049 1.385609 0.000000 26 C 8.029458 9.069697 9.021789 7.912842 6.702913 27 C 8.692691 9.599306 9.351573 8.129013 7.045202 28 C 10.075448 10.982194 10.710041 9.465630 8.406413 29 C 10.838557 11.844956 11.699032 10.509257 9.368684 30 C 10.322633 11.429073 11.446072 10.350963 9.121266 31 C 8.969283 10.099649 10.178174 9.135505 7.873938 32 H 7.941888 8.391147 8.114741 7.344143 6.835432 33 H 9.098089 10.063139 10.120710 9.216899 8.158897 34 H 5.100406 5.994889 5.840002 4.722526 3.528397 35 H 6.800641 8.069859 8.397376 7.540914 6.166407 36 H 2.928456 4.248996 5.272011 5.286821 4.290522 37 H 1.085025 2.132683 3.388508 3.874417 3.403325 38 H 2.146668 1.084615 2.158965 3.409907 3.873846 39 H 3.874354 3.410176 2.158141 1.084753 2.147939 40 H 3.396780 3.873470 3.393713 2.142619 1.084239 41 H 8.243515 9.035467 8.656481 7.381859 6.399380 42 H 11.915845 12.911186 12.736336 11.525973 10.407398 43 H 11.054284 12.212926 12.312870 11.263593 10.001251 44 H 7.087552 8.244870 8.554922 7.777487 6.541655 45 H 5.418421 6.517262 6.812224 6.091959 4.902482 46 H 6.433224 7.420144 7.299198 6.143920 4.914075 47 H 6.774533 7.930788 8.086422 7.123706 5.812225 48 H 7.825982 8.928185 8.927397 7.815657 6.534221 26 27 28 29 30 26 C 0.000000 27 C 1.395123 0.000000 28 C 2.408648 1.386022 0.000000 29 C 2.827435 2.429407 1.385711 0.000000 30 C 2.444377 2.786218 2.381913 1.390782 0.000000 31 C 1.396018 2.380240 2.723117 2.395699 1.385016 32 H 5.615656 5.598659 6.415725 7.178624 7.192615 33 H 3.149269 3.674029 4.082585 4.071948 3.593855 34 H 3.193276 3.609381 4.993850 5.875486 5.631585 35 H 2.762363 4.039862 4.996940 5.053704 4.100669 36 H 7.294708 8.306084 9.593786 10.024505 9.210587 37 H 8.334606 9.139108 10.508913 11.158404 10.518010 38 H 10.048895 10.624081 12.009181 12.842566 12.380575 39 H 8.134611 8.165683 9.447879 10.583945 10.567707 40 H 5.882103 6.107792 7.446487 8.457775 8.302355 41 H 2.147096 1.082844 2.147897 3.404932 3.868973 42 H 3.911386 3.405942 2.148317 1.084146 2.164105 43 H 3.411640 3.870095 3.379793 2.164099 1.084408 44 H 2.741914 3.991736 4.930333 4.986654 4.051592 45 H 3.459977 4.486503 5.711407 6.135431 5.431625 46 H 3.321565 3.651591 4.732589 5.438180 5.221224 47 H 4.003972 4.722961 5.635034 5.956152 5.402054 48 H 2.662757 3.187269 3.923576 4.232048 3.844576 31 32 33 34 35 31 C 0.000000 32 H 6.460431 0.000000 33 H 3.094220 4.161929 0.000000 34 H 4.431091 5.027641 4.974449 0.000000 35 H 2.829630 7.117597 4.765720 3.474247 0.000000 36 H 7.850866 8.753500 8.538306 5.212915 5.205151 37 H 9.141214 8.404046 9.276559 5.630150 6.814595 38 H 11.035081 9.150793 10.905237 7.019354 8.938721 39 H 9.429768 7.391316 9.491065 5.010840 8.078736 40 H 7.114475 6.464239 7.569168 2.741058 5.624465 41 H 3.368912 5.261326 4.238542 3.170735 4.520424 42 H 3.389615 7.958304 4.838896 6.929684 6.060578 43 H 2.135766 7.981918 4.095727 6.552549 4.572816 44 H 2.806721 5.154101 2.676017 3.641925 2.556614 45 H 4.104559 4.599526 3.785991 2.555209 3.025234 46 H 4.246288 7.406186 6.246378 2.638888 3.062190 47 H 4.424330 8.587432 6.822041 3.870348 2.512059 48 H 3.062535 7.869756 5.725752 3.736347 2.475264 36 37 38 39 40 36 H 0.000000 37 H 2.306007 0.000000 38 H 4.708128 2.456682 0.000000 39 H 6.301315 4.959132 4.305541 0.000000 40 H 4.763053 4.299941 4.958070 2.472635 0.000000 41 H 8.202652 8.800807 10.082016 7.316610 5.416874 42 H 11.087514 12.241540 13.914102 11.559132 9.476310 43 H 9.723526 11.166476 13.133204 11.532537 9.224036 44 H 6.022967 7.101905 9.053812 8.291391 6.097765 45 H 4.825870 5.524398 7.337562 6.661761 4.588687 46 H 5.803190 6.868426 8.444924 6.371554 4.036053 47 H 5.371533 6.958991 8.859144 7.543395 5.156685 48 H 6.700639 8.105847 9.917361 8.080997 5.696518 41 42 43 44 45 41 H 0.000000 42 H 4.290366 0.000000 43 H 4.952929 2.522093 0.000000 44 H 4.478032 5.986657 4.529793 0.000000 45 H 4.562556 7.194442 6.083027 1.772387 0.000000 46 H 3.490587 6.393318 6.056506 4.762055 4.404202 47 H 4.891398 6.870081 5.981958 4.903404 4.822910 48 H 3.550354 5.128930 4.542001 4.411817 4.736260 46 47 48 46 H 0.000000 47 H 1.775437 0.000000 48 H 1.775068 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303337 0.0724213 0.0656482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9524548786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.001276 -0.000019 0.000220 Rot= 1.000000 0.000006 -0.000016 0.000030 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2854 2395. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157783 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011625 -0.000002876 -0.000002778 2 9 -0.000004376 -0.000000225 0.000002884 3 9 -0.000009701 0.000002991 0.000005725 4 8 -0.000001817 0.000002522 0.000004910 5 7 0.000006020 -0.000027321 0.000008407 6 7 -0.000011599 0.000010667 0.000004760 7 7 -0.000009012 0.000001671 0.000011448 8 7 0.000017403 -0.000004085 0.000007312 9 7 0.000003591 0.000000939 -0.000001014 10 6 0.000012830 -0.000002244 -0.000014888 11 6 0.000007265 0.000012592 -0.000006114 12 6 0.000001150 0.000019871 -0.000000050 13 6 0.000003685 -0.000018438 0.000011358 14 6 0.000009403 0.000007782 -0.000001634 15 6 -0.000013664 -0.000002943 -0.000001710 16 6 -0.000041896 0.000007557 -0.000000068 17 6 0.000002035 0.000003205 0.000003113 18 6 -0.000000810 -0.000003111 -0.000005871 19 6 -0.000011662 -0.000005414 -0.000002418 20 6 0.000000570 0.000000471 -0.000008266 21 6 0.000000897 -0.000005073 0.000011188 22 6 -0.000012833 0.000006511 0.000000944 23 6 0.000014560 -0.000004406 -0.000003732 24 6 -0.000002414 0.000000061 -0.000001644 25 6 0.000004092 0.000000709 -0.000002814 26 6 0.000001044 0.000003659 -0.000009844 27 6 -0.000003134 -0.000002390 0.000003947 28 6 0.000012359 0.000000444 -0.000016149 29 6 -0.000000988 -0.000000385 0.000003685 30 6 -0.000002401 0.000000873 0.000007759 31 6 0.000002234 0.000002041 -0.000011861 32 1 0.000000265 -0.000002503 0.000001205 33 1 0.000004962 -0.000001725 -0.000000220 34 1 0.000004174 0.000002803 -0.000000072 35 1 0.000001204 0.000004927 0.000000376 36 1 -0.000003832 0.000002164 -0.000002027 37 1 0.000001283 -0.000002430 0.000000811 38 1 -0.000000774 -0.000001430 0.000000822 39 1 0.000001542 -0.000001500 -0.000002808 40 1 0.000002593 -0.000003367 0.000001944 41 1 -0.000002119 0.000001110 0.000003576 42 1 0.000000652 0.000001221 -0.000000108 43 1 -0.000000051 0.000001673 0.000000366 44 1 -0.000000376 -0.000003092 0.000005503 45 1 -0.000000683 -0.000004226 -0.000003339 46 1 0.000003138 0.000000899 0.000000955 47 1 0.000003572 0.000001665 -0.000001042 48 1 -0.000000004 -0.000001840 -0.000002526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041896 RMS 0.000007350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017856 RMS 0.000003725 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.41D-08 DEPred=-3.08D-08 R= 7.83D-01 Trust test= 7.83D-01 RLast= 3.36D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00133 0.00312 0.00337 0.00432 0.00762 Eigenvalues --- 0.00896 0.00961 0.01311 0.01619 0.01663 Eigenvalues --- 0.01803 0.01885 0.02044 0.02073 0.02078 Eigenvalues --- 0.02138 0.02148 0.02179 0.02182 0.02185 Eigenvalues --- 0.02194 0.02210 0.02218 0.02218 0.02236 Eigenvalues --- 0.02245 0.02261 0.02269 0.02276 0.02287 Eigenvalues --- 0.02466 0.02497 0.02544 0.03115 0.04488 Eigenvalues --- 0.04706 0.04894 0.05196 0.05431 0.05580 Eigenvalues --- 0.05644 0.05930 0.06139 0.06383 0.06762 Eigenvalues --- 0.06991 0.08415 0.08572 0.09678 0.12776 Eigenvalues --- 0.15575 0.15668 0.15925 0.15941 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16028 0.16049 0.16376 0.16964 0.18336 Eigenvalues --- 0.19003 0.19541 0.21287 0.22039 0.22428 Eigenvalues --- 0.22500 0.22900 0.23231 0.23534 0.23781 Eigenvalues --- 0.23962 0.24570 0.24675 0.24948 0.24980 Eigenvalues --- 0.25027 0.25128 0.25532 0.25879 0.26804 Eigenvalues --- 0.27940 0.28398 0.29424 0.30106 0.30990 Eigenvalues --- 0.31851 0.33392 0.34274 0.34480 0.34528 Eigenvalues --- 0.34582 0.34672 0.34783 0.34949 0.35322 Eigenvalues --- 0.35419 0.35452 0.35482 0.35492 0.35546 Eigenvalues --- 0.35681 0.35875 0.35974 0.36088 0.36452 Eigenvalues --- 0.39803 0.40324 0.41068 0.41729 0.42463 Eigenvalues --- 0.43100 0.43731 0.45507 0.46588 0.46713 Eigenvalues --- 0.46883 0.47038 0.47172 0.47673 0.47882 Eigenvalues --- 0.47946 0.48150 0.50750 0.51404 0.52391 Eigenvalues --- 0.53770 0.54241 0.54501 0.57048 0.60422 Eigenvalues --- 0.64863 0.67570 1.26376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.71845435D-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: 1.33424 -0.44006 0.10581 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056352 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27798 -0.00001 0.00000 -0.00003 -0.00003 3.27795 R2 3.23717 -0.00000 -0.00001 -0.00001 -0.00001 3.23716 R3 2.55612 0.00000 -0.00001 0.00000 -0.00000 2.55611 R4 2.53810 -0.00001 0.00001 -0.00001 -0.00001 2.53809 R5 2.65053 0.00000 0.00000 0.00001 0.00001 2.65054 R6 1.84692 -0.00000 0.00001 0.00002 0.00003 1.84694 R7 2.54841 -0.00001 0.00001 -0.00000 0.00000 2.54841 R8 2.54071 0.00001 -0.00001 0.00001 0.00001 2.54072 R9 2.73040 0.00000 -0.00000 0.00000 0.00000 2.73040 R10 2.49599 0.00001 -0.00000 0.00000 0.00000 2.49599 R11 2.56474 -0.00001 0.00000 -0.00000 -0.00000 2.56474 R12 2.49734 -0.00000 0.00000 0.00000 0.00000 2.49735 R13 2.46491 0.00002 -0.00001 0.00002 0.00002 2.46493 R14 2.60318 -0.00000 0.00001 -0.00000 0.00001 2.60319 R15 2.19678 0.00000 -0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 -0.00000 0.00000 0.00000 2.04451 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93346 0.00001 -0.00001 0.00001 -0.00000 2.93346 R19 2.06207 -0.00000 0.00000 -0.00001 -0.00000 2.06207 R20 2.06243 -0.00000 0.00000 -0.00001 -0.00000 2.06243 R21 2.95534 -0.00000 0.00000 0.00002 0.00002 2.95536 R22 2.87911 0.00001 -0.00002 0.00003 0.00001 2.87912 R23 2.89677 0.00001 -0.00001 0.00002 0.00000 2.89677 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06638 0.00000 0.00000 -0.00000 0.00000 2.06639 R26 2.06452 0.00000 -0.00000 0.00001 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00001 -0.00001 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00001 0.00001 2.59101 R30 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R31 2.77556 0.00000 -0.00000 0.00001 0.00001 2.77556 R32 2.69990 -0.00001 0.00000 -0.00001 -0.00001 2.69989 R33 2.65014 0.00001 -0.00000 0.00002 0.00002 2.65015 R34 2.64905 0.00001 -0.00000 0.00001 0.00001 2.64906 R35 2.61652 -0.00001 -0.00000 -0.00001 -0.00001 2.61651 R36 2.05040 -0.00000 -0.00000 -0.00000 -0.00001 2.05039 R37 2.64945 0.00001 -0.00000 0.00001 0.00001 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64759 0.00000 -0.00000 0.00000 -0.00000 2.64759 R40 2.61842 -0.00000 -0.00000 0.00000 0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04892 -0.00000 -0.00000 -0.00001 -0.00001 2.04891 R43 2.63640 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R44 2.63809 0.00000 -0.00000 0.00001 0.00000 2.63810 R45 2.61920 0.00001 -0.00000 0.00001 0.00001 2.61921 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61861 0.00000 -0.00000 0.00000 -0.00000 2.61861 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R50 2.61730 -0.00001 0.00000 -0.00001 -0.00001 2.61729 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85592 0.00000 -0.00003 0.00002 -0.00001 1.85591 A3 1.91394 -0.00000 0.00000 -0.00002 -0.00002 1.91392 A4 2.11195 0.00000 -0.00000 0.00001 0.00000 2.11195 A5 2.25674 0.00000 -0.00000 0.00001 0.00001 2.25675 A6 1.78797 0.00000 -0.00001 0.00002 0.00002 1.78798 A7 1.78468 0.00000 -0.00000 0.00001 0.00001 1.78469 A8 1.95974 -0.00000 0.00001 0.00000 0.00001 1.95975 A9 2.00999 -0.00000 0.00001 -0.00002 -0.00001 2.00997 A10 2.12162 -0.00000 0.00000 0.00000 0.00001 2.12163 A11 2.15155 0.00000 -0.00001 0.00002 0.00001 2.15156 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 0.00000 -0.00000 2.20910 A15 1.96625 0.00000 -0.00000 0.00000 0.00000 1.96626 A16 1.89851 0.00000 -0.00000 0.00006 0.00005 1.89857 A17 1.85937 0.00000 -0.00000 -0.00001 -0.00002 1.85935 A18 1.92933 0.00000 -0.00000 0.00001 0.00001 1.92934 A19 1.91262 -0.00000 0.00001 -0.00004 -0.00003 1.91258 A20 1.89533 -0.00000 0.00000 -0.00002 -0.00002 1.89532 A21 1.91709 -0.00001 0.00001 -0.00003 -0.00002 1.91707 A22 1.92655 0.00001 -0.00001 0.00004 0.00003 1.92658 A23 1.87229 0.00000 -0.00001 0.00003 0.00002 1.87231 A24 1.90753 0.00000 -0.00000 -0.00000 -0.00000 1.90753 A25 1.91400 0.00001 0.00000 -0.00002 -0.00001 1.91399 A26 1.92617 -0.00001 0.00000 -0.00002 -0.00002 1.92615 A27 1.94611 0.00000 -0.00001 0.00001 0.00000 1.94611 A28 1.92699 0.00000 -0.00000 -0.00001 -0.00001 1.92698 A29 1.88489 -0.00000 -0.00001 -0.00000 -0.00001 1.88488 A30 1.91084 -0.00001 0.00001 -0.00000 0.00000 1.91085 A31 1.90306 0.00000 0.00000 0.00001 0.00002 1.90308 A32 1.89082 0.00000 0.00000 -0.00001 -0.00001 1.89081 A33 1.92409 -0.00000 0.00000 -0.00002 -0.00002 1.92407 A34 1.92591 0.00000 0.00000 0.00002 0.00002 1.92593 A35 1.93077 0.00001 -0.00001 0.00002 0.00001 1.93078 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89616 -0.00000 0.00000 -0.00001 -0.00001 1.89615 A38 1.88951 -0.00000 -0.00000 -0.00000 -0.00000 1.88951 A39 1.98256 0.00000 -0.00001 0.00000 -0.00000 1.98256 A40 2.14400 0.00001 -0.00000 0.00003 0.00003 2.14403 A41 2.15634 -0.00001 0.00001 -0.00004 -0.00003 2.15631 A42 1.92751 0.00000 0.00001 0.00001 0.00002 1.92753 A43 2.10630 -0.00001 -0.00001 -0.00003 -0.00004 2.10626 A44 2.24912 0.00000 0.00000 0.00002 0.00002 2.24915 A45 1.98998 -0.00000 -0.00001 -0.00002 -0.00003 1.98995 A46 2.08841 0.00000 -0.00000 0.00001 0.00001 2.08842 A47 2.20470 0.00000 0.00001 0.00001 0.00002 2.20472 A48 2.11496 -0.00000 0.00000 -0.00001 -0.00001 2.11495 A49 2.09300 0.00001 0.00001 0.00002 0.00003 2.09303 A50 2.07523 -0.00000 -0.00001 -0.00001 -0.00002 2.07521 A51 2.10844 0.00000 0.00001 0.00001 0.00001 2.10845 A52 2.09871 0.00000 0.00001 0.00001 0.00002 2.09873 A53 2.07589 -0.00000 -0.00002 -0.00002 -0.00003 2.07586 A54 2.09000 -0.00000 0.00000 -0.00000 0.00000 2.09000 A55 2.09936 0.00000 -0.00000 -0.00000 -0.00000 2.09936 A56 2.09378 0.00000 -0.00000 0.00000 0.00000 2.09378 A57 2.09375 -0.00000 0.00000 -0.00001 -0.00000 2.09375 A58 2.09503 0.00000 0.00000 0.00001 0.00001 2.09504 A59 2.09440 0.00000 -0.00001 0.00000 -0.00001 2.09439 A60 2.08970 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09370 0.00000 -0.00000 0.00000 0.00000 2.09370 A62 2.09978 -0.00000 -0.00000 -0.00001 -0.00001 2.09977 A63 2.10856 0.00000 0.00000 0.00000 0.00001 2.10857 A64 2.08288 0.00000 0.00000 0.00002 0.00002 2.08291 A65 2.09171 -0.00000 -0.00001 -0.00003 -0.00003 2.09167 A66 2.10023 0.00000 0.00000 -0.00000 -0.00000 2.10023 A67 2.14028 -0.00000 -0.00001 0.00000 -0.00001 2.14027 A68 2.04259 0.00000 0.00001 0.00000 0.00001 2.04259 A69 2.09454 -0.00000 -0.00000 0.00000 -0.00000 2.09454 A70 2.08692 -0.00000 0.00000 -0.00002 -0.00002 2.08691 A71 2.10172 0.00000 0.00000 0.00002 0.00002 2.10174 A72 2.06975 0.00000 -0.00000 0.00000 0.00000 2.06976 A73 2.07637 0.00000 -0.00000 0.00000 0.00000 2.07637 A74 2.13706 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A75 2.06228 0.00000 -0.00000 0.00001 0.00001 2.06229 A76 2.10109 -0.00000 0.00000 -0.00001 -0.00000 2.10109 A77 2.11982 -0.00000 -0.00000 -0.00000 -0.00000 2.11981 A78 2.08262 -0.00000 0.00000 -0.00000 -0.00000 2.08262 A79 2.11944 0.00000 -0.00000 -0.00000 -0.00000 2.11943 A80 2.08113 0.00000 -0.00000 0.00001 0.00000 2.08114 A81 2.08271 -0.00000 -0.00000 -0.00001 -0.00001 2.08270 A82 2.05319 0.00000 0.00001 0.00000 0.00001 2.05320 A83 2.14729 0.00000 -0.00001 0.00000 -0.00000 2.14728 A84 3.14141 0.00000 -0.00001 0.00003 0.00002 3.14143 A85 3.14204 -0.00001 0.00011 -0.00025 -0.00014 3.14190 D1 0.00086 -0.00000 0.00002 -0.00002 0.00000 0.00086 D2 3.11765 -0.00000 0.00002 -0.00006 -0.00003 3.11762 D3 0.00671 -0.00000 -0.00001 -0.00002 -0.00003 0.00667 D4 -3.11300 -0.00000 -0.00003 -0.00001 -0.00004 -3.11304 D5 1.28046 -0.00000 0.00002 -0.00017 -0.00015 1.28031 D6 -0.82412 -0.00001 0.00002 -0.00018 -0.00016 -0.82428 D7 -2.92345 0.00000 0.00002 -0.00019 -0.00017 -2.92362 D8 0.00250 -0.00000 0.00005 -0.00017 -0.00011 0.00239 D9 3.11117 -0.00000 -0.00002 -0.00008 -0.00010 3.11107 D10 -0.00331 0.00000 0.00003 -0.00000 0.00003 -0.00328 D11 -3.13394 0.00000 -0.00002 0.00005 0.00003 -3.13391 D12 -3.10843 -0.00000 0.00011 -0.00009 0.00001 -3.10842 D13 0.04412 -0.00000 0.00006 -0.00005 0.00001 0.04413 D14 -1.55972 0.00000 -0.00004 -0.00016 -0.00020 -1.55992 D15 2.57802 -0.00000 -0.00003 -0.00022 -0.00025 2.57777 D16 0.53794 -0.00000 -0.00003 -0.00022 -0.00025 0.53769 D17 1.54181 0.00000 -0.00012 -0.00006 -0.00018 1.54162 D18 -0.60364 -0.00000 -0.00012 -0.00012 -0.00024 -0.60388 D19 -2.64372 -0.00000 -0.00012 -0.00011 -0.00023 -2.64395 D20 -0.00098 0.00001 -0.00012 0.00029 0.00017 -0.00081 D21 3.13313 0.00000 0.00001 0.00000 0.00001 3.13314 D22 -0.00091 -0.00001 0.00013 -0.00029 -0.00015 -0.00107 D23 -3.13488 -0.00000 0.00001 0.00000 0.00001 -3.13487 D24 0.00249 0.00000 -0.00009 0.00016 0.00007 0.00256 D25 3.13263 0.00000 -0.00005 0.00011 0.00007 3.13270 D26 -0.00823 0.00000 -0.00002 0.00005 0.00003 -0.00820 D27 -3.12482 0.00000 -0.00002 0.00009 0.00007 -3.12476 D28 0.01372 -0.00000 0.00001 -0.00006 -0.00006 0.01366 D29 3.14148 -0.00000 0.00001 0.00001 0.00002 3.14150 D30 0.92843 -0.00000 0.00005 -0.00039 -0.00034 0.92809 D31 3.04447 0.00000 0.00005 -0.00037 -0.00032 3.04416 D32 -1.12507 -0.00001 0.00005 -0.00040 -0.00035 -1.12542 D33 3.05655 0.00000 0.00005 -0.00031 -0.00026 3.05629 D34 -1.11059 0.00001 0.00004 -0.00028 -0.00024 -1.11083 D35 1.00305 -0.00000 0.00005 -0.00032 -0.00027 1.00278 D36 -1.13829 -0.00000 0.00006 -0.00035 -0.00030 -1.13858 D37 0.97776 0.00000 0.00005 -0.00032 -0.00027 0.97748 D38 3.09140 -0.00000 0.00006 -0.00036 -0.00031 3.09109 D39 -1.05437 -0.00000 0.00002 -0.00006 -0.00004 -1.05441 D40 1.07395 -0.00000 0.00002 -0.00006 -0.00004 1.07391 D41 3.13833 -0.00000 0.00002 -0.00008 -0.00005 3.13827 D42 3.11852 0.00000 0.00001 -0.00004 -0.00003 3.11849 D43 -1.03635 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-1.10096 -0.00000 -0.00000 -0.00009 -0.00009 -1.10105 D62 0.98959 0.00000 -0.00000 -0.00007 -0.00008 0.98951 D63 2.36285 0.00000 -0.00009 0.00025 0.00016 2.36301 D64 -0.80601 0.00000 -0.00008 0.00020 0.00012 -0.80589 D65 -1.77135 0.00000 -0.00009 0.00025 0.00016 -1.77119 D66 1.34297 0.00000 -0.00008 0.00020 0.00012 1.34309 D67 0.30210 0.00000 -0.00008 0.00026 0.00018 0.30227 D68 -2.86677 0.00000 -0.00007 0.00021 0.00014 -2.86663 D69 -0.01281 0.00000 0.00001 0.00005 0.00006 -0.01275 D70 -3.13948 -0.00000 -0.00000 -0.00003 -0.00003 -3.13951 D71 3.10461 0.00000 0.00003 0.00004 0.00007 3.10468 D72 -0.02206 -0.00000 0.00002 -0.00004 -0.00002 -0.02208 D73 2.87459 0.00000 0.00034 0.00026 0.00061 2.87520 D74 -0.26806 0.00000 0.00034 0.00028 0.00062 -0.26744 D75 -0.28269 0.00000 0.00035 0.00035 0.00070 -0.28199 D76 2.85785 0.00000 0.00035 0.00036 0.00071 2.85856 D77 3.13076 0.00000 0.00002 0.00004 0.00006 3.13082 D78 -0.02909 0.00000 0.00004 0.00005 0.00009 -0.02900 D79 -0.00979 0.00000 0.00002 0.00002 0.00004 -0.00974 D80 3.11355 0.00000 0.00004 0.00004 0.00008 3.11362 D81 -3.13387 -0.00000 -0.00002 -0.00003 -0.00005 -3.13392 D82 -0.00089 -0.00000 -0.00002 -0.00005 -0.00007 -0.00096 D83 0.00669 -0.00000 -0.00002 -0.00002 -0.00004 0.00665 D84 3.13967 -0.00000 -0.00002 -0.00003 -0.00005 3.13961 D85 0.00622 -0.00000 -0.00001 -0.00001 -0.00002 0.00620 D86 3.13856 0.00000 -0.00000 0.00001 0.00000 3.13856 D87 -3.11735 -0.00000 -0.00002 -0.00003 -0.00005 -3.11740 D88 0.01499 -0.00000 -0.00002 -0.00001 -0.00003 0.01496 D89 3.13868 0.00000 -0.00001 0.00000 -0.00001 3.13868 D90 0.00055 0.00000 -0.00001 -0.00000 -0.00001 0.00054 D91 0.00631 -0.00000 -0.00002 -0.00002 -0.00003 0.00628 D92 -3.13182 -0.00000 -0.00002 -0.00002 -0.00004 -3.13186 D93 3.14145 -0.00000 0.00001 0.00000 0.00001 3.14147 D94 0.00360 -0.00000 0.00001 -0.00000 0.00001 0.00361 D95 -0.00360 -0.00000 0.00001 0.00000 0.00002 -0.00358 D96 -3.14145 -0.00000 0.00001 0.00000 0.00001 -3.14145 D97 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D98 -3.13302 0.00000 0.00001 0.00002 0.00002 -3.13299 D99 3.13776 0.00000 0.00001 0.00001 0.00002 3.13778 D100 0.00482 0.00000 0.00001 0.00002 0.00003 0.00485 D101 -3.12680 -0.00000 0.00001 0.00001 0.00002 -3.12679 D102 0.01505 -0.00000 0.00001 0.00000 0.00001 0.01507 D103 0.00038 0.00000 -0.00001 0.00000 -0.00000 0.00038 D104 -3.14095 0.00000 -0.00000 -0.00000 -0.00001 -3.14096 D105 -0.01163 -0.00000 -0.00001 -0.00002 -0.00004 -0.01167 D106 3.12700 0.00000 -0.00000 -0.00001 -0.00002 3.12698 D107 -3.13846 -0.00000 0.00000 -0.00002 -0.00002 -3.13847 D108 0.00017 -0.00000 0.00001 -0.00001 0.00000 0.00017 D109 3.14070 -0.00000 0.00000 0.00001 0.00001 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D111 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00114 D112 3.14065 0.00000 -0.00000 0.00000 0.00000 3.14066 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00062 -0.00000 0.00000 -0.00001 -0.00001 0.00061 D115 0.00039 -0.00000 0.00000 0.00001 0.00001 0.00040 D116 -3.14119 0.00000 0.00000 -0.00000 0.00000 -3.14119 D117 0.00017 0.00000 -0.00000 -0.00001 -0.00001 0.00016 D118 -3.14080 0.00000 0.00000 -0.00000 0.00000 -3.14080 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00078 0.00000 0.00000 0.00001 0.00001 0.00079 D121 3.13823 0.00000 0.00000 0.00002 0.00002 3.13825 D122 -0.00045 0.00000 -0.00001 0.00001 0.00001 -0.00044 D123 -0.00398 0.00000 0.00000 0.00001 0.00001 -0.00397 D124 3.14053 0.00000 -0.00001 0.00000 -0.00001 3.14053 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003254 0.000006 NO RMS Displacement 0.000564 0.000004 NO Predicted change in Energy=-1.350837D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976902 6.695583 2 9 0 -1.994302 10.815214 2.800196 3 9 0 2.387616 9.359766 -0.035576 4 8 0 1.081051 8.426256 4.480084 5 7 0 1.111510 11.204455 5.090407 6 7 0 2.122929 10.931769 5.939698 7 7 0 2.690035 12.624378 4.552450 8 7 0 -0.489780 7.380698 6.490423 9 7 0 3.765542 4.212056 11.970144 10 6 0 3.042588 11.808008 5.577750 11 6 0 1.466619 12.210569 4.272311 12 6 0 -0.110430 10.433855 5.116364 13 6 0 -0.055191 9.193626 4.184444 14 6 0 -1.352897 8.342815 4.379097 15 6 0 -1.366114 7.118949 3.456181 16 6 0 -1.476069 7.894195 5.808536 17 6 0 -2.183902 7.277570 8.050644 18 6 0 -0.864700 7.031751 7.769217 19 6 0 2.980377 4.692115 11.259909 20 6 0 0.122834 6.437026 8.679354 21 6 0 -0.115133 6.360689 10.059308 22 6 0 0.815712 5.786969 10.908710 23 6 0 2.015100 5.281843 10.387153 24 6 0 2.268330 5.359286 9.011362 25 6 0 1.327700 5.932369 8.170704 26 6 0 0.069288 9.646549 2.735095 27 6 0 1.185740 9.289224 1.978645 28 6 0 1.300430 9.719662 0.666152 29 6 0 0.336759 10.505506 0.054612 30 6 0 -0.781768 10.868959 0.796958 31 6 0 -0.894574 10.438567 2.108558 32 1 0 4.000353 11.862971 6.077938 33 1 0 0.811176 12.607449 3.509556 34 1 0 0.897450 7.979237 5.329613 35 1 0 -2.211489 8.977277 4.142486 36 1 0 -2.733842 7.070341 8.957504 37 1 0 -1.028765 6.767846 10.479752 38 1 0 0.624201 5.734896 11.975014 39 1 0 3.196450 4.968142 8.608507 40 1 0 1.518292 5.986026 7.104701 41 1 0 1.958552 8.675086 2.423782 42 1 0 0.460413 10.823164 -0.974551 43 1 0 -1.568462 11.481882 0.371071 44 1 0 -0.941794 11.084151 4.839474 45 1 0 -0.251220 10.109574 6.148909 46 1 0 -0.485366 6.498716 3.638261 47 1 0 -2.260704 6.517309 3.635617 48 1 0 -1.365482 7.427350 2.407858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916420 0.000000 3 F 8.710060 5.418592 0.000000 4 O 4.634244 4.241101 4.792675 0.000000 5 N 5.441224 3.878484 5.595268 2.844611 0.000000 6 N 5.931590 5.178962 6.184266 3.081165 1.348563 7 N 7.626596 5.318504 5.639072 4.496477 2.190279 8 N 2.553705 5.260918 7.401674 2.757202 4.375533 9 N 9.342777 12.683273 13.135254 9.003720 10.162101 10 C 7.211873 5.837012 6.158920 4.060634 2.081068 11 C 6.590169 4.011497 5.247208 3.809574 1.344489 12 C 4.083606 3.009824 5.825494 2.419697 1.444864 13 C 4.031113 2.881986 4.878881 1.402606 2.495073 14 C 2.845526 3.002846 5.874943 2.437470 3.842947 15 C 3.712736 3.806220 5.595008 2.957371 5.049819 16 C 1.734616 4.225047 7.157486 2.930313 4.262522 17 C 1.713029 6.333883 9.519521 4.972755 5.919727 18 C 2.540637 6.346791 8.769948 4.068044 5.337872 19 C 8.183126 11.567476 12.236270 7.969773 9.163296 20 C 3.979664 7.629895 9.466871 4.744374 6.048669 21 C 4.695237 8.721741 10.824274 6.068374 7.046751 22 C 6.069240 9.946227 11.619516 6.954386 7.955457 23 C 6.759192 10.210554 11.198281 6.756719 7.996832 24 C 6.292571 9.301385 9.892682 5.598966 7.132890 25 C 4.977793 7.982494 8.956199 4.461052 6.109816 26 C 5.260855 2.372429 3.624018 2.357491 3.010115 27 C 6.418376 3.621637 2.346607 2.648183 3.654680 28 C 7.588164 4.075492 1.343101 4.033250 4.670581 29 C 7.835442 3.614969 2.350929 4.945913 5.142762 30 C 6.922554 2.342240 3.607738 4.796072 4.704335 31 C 5.602220 1.352637 4.066189 3.684647 3.674559 32 H 7.999446 6.912111 6.800147 4.783981 3.123184 33 H 6.771107 3.403822 5.059700 4.300830 2.134874 34 H 4.096333 4.775242 5.736872 0.977361 3.241153 35 H 2.843583 2.286247 6.225293 3.355356 4.111107 36 H 2.447714 7.244545 10.599353 6.036489 6.843396 37 H 4.419108 8.734358 11.356136 6.572492 7.301322 38 H 6.765886 10.809416 12.669001 7.976597 8.806325 39 H 7.118165 9.740052 9.729374 5.785960 7.457586 40 H 4.921961 7.361258 7.944897 3.610334 5.608462 41 H 6.555260 4.510753 2.588691 2.249512 3.771747 42 H 8.869141 4.502710 2.595635 5.990275 6.111712 43 H 7.364309 2.554689 4.507693 5.765480 5.434275 44 H 4.146224 2.310574 6.150169 3.359385 2.072075 45 H 3.494083 3.840591 6.765613 2.719096 2.043581 46 H 4.204519 4.648806 5.471445 2.622544 5.177134 47 H 3.462518 4.386443 6.569939 3.940118 5.954627 48 H 4.609035 3.467991 4.877535 3.358192 5.253387 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442934 6.431419 0.000000 9 N 9.177091 11.267034 7.627279 0.000000 10 C 1.320823 1.357200 5.736870 9.954087 0.000000 11 C 2.201420 1.321539 5.663495 11.336573 2.085642 12 C 2.431808 3.599860 3.369528 10.035349 3.470259 13 C 3.293367 4.409281 2.965319 10.001557 4.286319 14 C 4.606466 5.891276 2.475548 10.044181 5.724039 15 C 5.734011 6.925598 3.169085 10.357195 6.776798 16 C 4.711353 6.427193 1.304382 8.888084 5.982429 17 C 6.029765 8.036229 2.305423 7.756013 7.345493 18 C 5.242443 7.366221 1.377549 6.858397 6.548439 19 C 8.244583 10.392069 6.482165 1.162486 9.106412 20 C 5.631058 7.867985 2.461145 5.389722 6.855098 21 C 6.547892 8.799333 3.730646 4.829860 7.728445 22 C 7.271099 9.521833 4.874992 3.508345 8.344521 23 C 7.191186 9.402772 5.085678 2.591206 8.171715 24 C 6.364655 8.534711 4.248342 3.508870 7.346781 25 C 5.532068 7.728564 2.867793 4.830972 6.647359 26 C 4.017301 4.363320 4.421439 11.334995 4.646838 27 C 4.389330 4.473325 5.177449 11.500568 4.769247 28 C 5.473206 5.046949 6.526694 12.813693 5.614276 29 C 6.164928 5.500735 7.201893 13.904817 6.286738 30 C 5.906690 5.407277 6.683470 13.777970 6.193826 31 C 4.901654 4.857963 5.358653 12.559339 5.423275 32 H 2.100230 2.150299 6.357847 9.659696 1.081907 33 H 3.230200 2.148960 6.156053 12.279758 3.145748 34 H 3.254451 5.039314 1.905292 8.155627 4.395757 35 H 5.083030 6.123264 3.320565 10.940953 6.138270 36 H 6.899711 8.925821 3.349421 7.712832 8.199718 37 H 6.919792 9.124766 4.071957 5.633712 8.124578 38 H 8.104241 10.335719 5.833554 3.491000 9.146381 39 H 6.621165 8.679055 4.888251 3.492296 7.482842 40 H 5.116952 7.207960 2.520873 5.645320 6.208908 41 H 4.181065 4.545680 4.920096 10.691906 4.575790 42 H 7.112144 6.226021 8.275221 14.906231 7.111272 43 H 6.703626 6.076515 7.445115 14.691509 6.962589 44 H 3.259792 3.955359 4.079892 10.964996 4.116348 45 H 2.521182 4.186156 2.760491 9.208793 3.749677 46 H 5.634872 6.960076 2.985422 9.629086 6.663082 47 H 6.634191 7.914967 3.468650 10.540122 7.738753 48 H 6.076500 6.932215 4.175687 11.318252 6.976350 11 12 13 14 15 11 C 0.000000 12 C 2.521154 0.000000 13 C 3.380173 1.552319 0.000000 14 C 4.787545 2.541601 1.563909 0.000000 15 C 5.883455 3.914276 2.559917 1.532905 0.000000 16 C 5.445226 2.965459 2.518946 1.503239 2.479248 17 C 7.206704 4.782408 4.811464 3.912234 4.669372 18 C 6.669599 4.379596 4.263754 3.667443 4.342960 19 C 10.375217 8.959008 8.918546 8.913498 9.256332 20 C 7.386582 5.359474 5.275865 4.929709 5.473895 21 C 8.379282 6.404952 6.522511 6.142124 6.763225 22 C 9.258948 7.483487 7.588118 7.339691 7.878752 23 C 9.257395 7.670875 7.619826 7.537220 7.927544 24 C 8.369075 6.825010 6.587871 6.593376 6.867724 25 C 7.391384 5.626774 5.332771 5.231838 5.557997 26 C 3.299964 2.514476 1.523564 2.534773 2.994847 27 C 3.724789 3.582669 2.532706 3.619743 3.661306 28 C 4.385956 4.722814 3.806941 4.766740 4.653862 29 C 4.687516 5.081972 4.350882 5.121849 5.093056 30 C 4.351234 4.392866 3.848340 4.420329 4.634167 31 C 3.660198 3.108344 2.561981 3.123713 3.613627 32 H 3.130642 4.457077 5.211349 6.628336 7.627472 33 H 1.081164 2.855818 3.586120 4.860701 5.904835 34 H 4.398410 2.662038 1.921894 2.469763 3.061628 35 H 4.898930 2.735783 2.167531 1.093484 2.153847 36 H 8.125076 5.740199 5.870742 4.948536 5.669003 37 H 8.624529 6.561166 6.816388 6.309007 7.040428 38 H 10.098299 8.346316 8.550869 8.270920 8.857058 39 H 8.616707 7.280421 6.928218 7.069150 7.210369 40 H 6.838862 5.137061 4.614373 4.607287 4.786962 41 H 4.019788 3.824127 2.724697 3.859968 3.813242 42 H 5.519683 6.129980 5.434747 6.172663 6.057127 43 H 4.996236 5.073660 4.697651 5.095535 5.347339 44 H 2.718629 1.091201 2.188428 2.809960 4.220945 45 H 3.299511 1.091389 2.176352 2.732648 4.175837 46 H 6.069393 4.220271 2.783147 2.168444 1.092501 47 H 6.834583 4.706977 3.511150 2.170104 1.092913 48 H 5.863118 4.236771 2.827163 2.173480 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430700 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735030 6.607097 5.695915 0.000000 20 C 3.594639 2.534329 1.468765 4.227236 0.000000 21 C 4.719412 3.025757 2.501339 3.715880 1.402401 22 C 5.975319 4.403194 3.772226 2.451085 2.423362 23 C 6.322687 5.203251 4.267202 1.428720 2.798516 24 C 5.541153 4.942182 3.762438 2.451141 2.423820 25 C 4.158090 3.762357 2.485246 3.716552 1.401822 26 C 3.860688 6.240512 5.749076 10.280725 6.755599 27 C 4.868203 7.229828 6.544555 10.511708 7.359641 28 C 6.122531 8.522623 7.897226 11.845933 8.739213 29 C 6.573655 8.983865 8.545502 12.897399 9.538578 30 C 5.869173 8.214622 7.958859 12.719296 9.088042 31 C 4.527892 6.852931 6.606841 11.479729 7.760336 32 H 6.768675 7.947483 7.061859 8.905860 7.158450 33 H 5.721151 7.615746 7.213992 11.288309 8.079279 34 H 2.422848 4.170261 3.155086 7.093107 3.768184 35 H 2.118875 4.261861 4.330367 9.796723 5.699571 36 H 3.489517 1.080635 2.215222 6.603736 2.939226 37 H 4.825867 2.737649 2.728290 4.581542 2.162649 38 H 6.862882 5.066159 4.646223 2.674010 3.406718 39 H 6.183369 5.881569 4.632043 2.674474 3.407309 40 H 3.779860 4.033501 2.685846 4.591041 2.151799 41 H 4.884974 7.125627 6.264581 9.746041 6.892819 42 H 7.638003 10.050760 9.622068 13.914812 10.608961 43 H 6.515064 8.776722 8.662073 13.614686 9.866034 44 H 3.376441 5.132690 5.001128 9.872362 6.121592 45 H 2.554215 3.920727 3.531961 8.118769 4.475565 46 H 2.763865 4.791740 4.182442 8.565320 5.078025 47 H 2.689432 4.480666 4.393191 9.430276 5.579157 48 H 3.434353 5.703795 5.399208 10.233612 6.521310 21 22 23 24 25 21 C 0.000000 22 C 1.384598 0.000000 23 C 2.410245 1.402035 0.000000 24 C 2.789604 2.427537 1.401044 0.000000 25 C 2.414964 2.789257 2.410052 1.385610 0.000000 26 C 8.029631 9.069812 9.021687 7.912518 6.702579 27 C 8.692854 9.599416 9.351468 8.128686 7.044872 28 C 10.075609 10.982305 10.709942 9.465318 8.406106 29 C 10.838711 11.845060 11.698927 10.508945 9.368377 30 C 10.322792 11.429178 11.445968 10.350654 9.120959 31 C 8.969451 10.099759 10.178072 9.135194 7.873623 32 H 7.941262 8.390238 8.113064 7.341853 6.833358 33 H 9.098314 10.063124 10.120044 9.215695 8.157806 34 H 5.100494 5.994919 5.839845 4.722153 3.527971 35 H 6.800737 8.069932 8.397389 7.540861 6.166349 36 H 2.928347 4.248951 5.272103 5.286996 4.290706 37 H 1.085022 2.132657 3.388494 3.874409 3.403330 38 H 2.146663 1.084616 2.158971 3.409908 3.873846 39 H 3.874351 3.410180 2.158143 1.084755 2.147936 40 H 3.396786 3.873465 3.393698 2.142597 1.084236 41 H 8.243656 9.035558 8.656360 7.381511 6.399029 42 H 11.915997 12.911289 12.736232 11.525667 10.407101 43 H 11.054444 12.213033 12.312770 11.263294 10.000956 44 H 7.088098 8.245277 8.554925 7.777122 6.541296 45 H 5.418845 6.517589 6.812188 6.091552 4.902008 46 H 6.433193 7.420164 7.299360 6.144214 4.914366 47 H 6.774350 7.930676 8.086539 7.124030 5.812557 48 H 7.825971 8.928211 8.927524 7.815865 6.534416 26 27 28 29 30 26 C 0.000000 27 C 1.395121 0.000000 28 C 2.408647 1.386026 0.000000 29 C 2.827426 2.429406 1.385710 0.000000 30 C 2.444373 2.786222 2.381920 1.390784 0.000000 31 C 1.396020 2.380246 2.723123 2.395695 1.385011 32 H 5.616083 5.599145 6.416446 7.179491 7.193434 33 H 3.149145 3.673500 4.082110 4.071839 3.594163 34 H 3.193321 3.609455 4.993930 5.875546 5.631627 35 H 2.762358 4.039887 4.996961 5.053689 4.100625 36 H 7.294707 8.306084 9.593788 10.024492 9.210570 37 H 8.335007 9.139485 10.509286 11.158777 10.518395 38 H 10.049132 10.624310 12.009413 12.842793 12.380803 39 H 8.134100 8.165156 9.447371 10.583446 10.567220 40 H 5.881538 6.107221 7.445966 8.457273 8.301863 41 H 2.147085 1.082844 2.147912 3.404940 3.868978 42 H 3.911378 3.405941 2.148314 1.084146 2.164106 43 H 3.411640 3.870100 3.379798 2.164100 1.084409 44 H 2.741787 3.991554 4.930113 4.986425 4.051401 45 H 3.459948 4.486528 5.711416 6.135384 5.431531 46 H 3.321476 3.651555 4.732546 5.438087 5.221100 47 H 4.003991 4.723034 5.635110 5.956184 5.402045 48 H 2.662798 3.187402 3.923687 4.232072 3.844528 31 32 33 34 35 31 C 0.000000 32 H 6.461054 0.000000 33 H 3.094581 4.161933 0.000000 34 H 4.431123 5.027066 4.973972 0.000000 35 H 2.829576 7.117597 4.766053 3.474314 0.000000 36 H 7.850854 8.752748 8.538552 5.212865 5.205156 37 H 9.141613 8.404064 9.277391 5.630426 6.814789 38 H 11.035314 9.150258 10.905546 7.019479 8.938829 39 H 9.429282 7.388416 9.489354 5.010313 8.078632 40 H 7.113964 6.461683 7.567584 2.740305 5.624372 41 H 3.368911 5.261598 4.237789 3.170804 4.520455 42 H 3.389611 7.959269 4.838793 6.929748 6.060564 43 H 2.135765 7.982811 4.096299 6.552586 4.572757 44 H 2.806584 5.154141 2.676195 3.641915 2.556724 45 H 4.104458 4.599491 3.786060 2.555196 3.024977 46 H 4.246159 7.406006 6.246136 2.639090 3.062190 47 H 4.424306 8.587309 6.822181 3.870503 2.512127 48 H 3.062476 7.869968 5.725819 3.736588 2.475265 36 37 38 39 40 36 H 0.000000 37 H 2.305651 0.000000 38 H 4.707997 2.456643 0.000000 39 H 6.301539 4.959126 4.305548 0.000000 40 H 4.763324 4.299966 4.958066 2.472597 0.000000 41 H 8.202639 8.801152 10.082224 7.316053 5.416260 42 H 11.087500 12.241907 13.914328 11.558640 9.475828 43 H 9.723509 11.166863 13.133435 11.532066 9.223570 44 H 6.023312 7.102872 9.054436 8.290732 6.097061 45 H 4.825822 5.525208 7.338097 6.661109 4.587849 46 H 5.803167 6.868312 8.444881 6.371952 4.036545 47 H 5.371423 6.958637 8.858916 7.543877 5.157287 48 H 6.700576 8.105787 9.917344 8.081273 5.696832 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952934 2.522091 0.000000 44 H 4.477853 5.986416 4.529628 0.000000 45 H 4.562611 7.194394 6.082908 1.772375 0.000000 46 H 3.490599 6.393229 6.056366 4.762085 4.404143 47 H 4.891490 6.870117 5.981926 4.903554 4.822762 48 H 3.550535 5.128951 4.541908 4.411854 4.736176 46 47 48 46 H 0.000000 47 H 1.775438 0.000000 48 H 1.775065 1.771155 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303274 0.0724268 0.0656490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9636870388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000264 -0.000126 0.000210 Rot= 1.000000 0.000006 -0.000006 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 724. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157785 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008185 -0.000001002 -0.000001993 2 9 -0.000005753 0.000002865 0.000001563 3 9 -0.000007408 0.000002612 0.000004774 4 8 -0.000009158 0.000001321 0.000008375 5 7 0.000008176 -0.000014077 0.000009659 6 7 -0.000004663 -0.000009811 -0.000005953 7 7 -0.000002734 -0.000007198 -0.000002009 8 7 0.000012004 -0.000005784 0.000007170 9 7 0.000000611 -0.000003405 -0.000001047 10 6 -0.000004935 0.000012108 0.000000320 11 6 0.000005355 0.000012130 -0.000003607 12 6 0.000000044 0.000017211 0.000007267 13 6 0.000002981 -0.000017703 0.000007990 14 6 0.000011831 0.000010129 0.000001821 15 6 -0.000008706 -0.000001436 -0.000001999 16 6 -0.000023602 0.000000200 -0.000000213 17 6 0.000000777 -0.000003056 0.000007047 18 6 -0.000002102 0.000004046 -0.000009058 19 6 -0.000004593 0.000001735 -0.000001721 20 6 0.000000299 -0.000000056 -0.000004307 21 6 0.000001913 -0.000003726 0.000007197 22 6 -0.000009455 0.000003579 -0.000000434 23 6 0.000008631 -0.000005727 -0.000003514 24 6 -0.000002089 -0.000000707 -0.000000035 25 6 0.000000119 0.000000362 -0.000002022 26 6 0.000004864 0.000002304 -0.000006486 27 6 -0.000003529 -0.000001217 0.000002922 28 6 0.000009068 -0.000000792 -0.000012681 29 6 -0.000000345 0.000000707 0.000003505 30 6 -0.000002087 0.000001054 0.000004896 31 6 0.000004950 -0.000000262 -0.000008428 32 1 -0.000000347 -0.000002726 0.000000980 33 1 0.000003275 -0.000001424 -0.000000835 34 1 0.000002616 0.000006399 -0.000012364 35 1 0.000002144 0.000003217 -0.000000263 36 1 -0.000003042 0.000001698 -0.000000931 37 1 0.000000367 -0.000000886 -0.000000063 38 1 -0.000000198 -0.000001400 0.000000093 39 1 0.000000349 -0.000001445 -0.000002087 40 1 0.000001095 -0.000001478 0.000000258 41 1 -0.000000996 0.000000750 0.000002133 42 1 0.000000477 0.000001149 -0.000000002 43 1 0.000000141 0.000001513 0.000000628 44 1 0.000001861 -0.000001166 0.000004579 45 1 0.000000248 -0.000001699 -0.000000715 46 1 0.000001877 0.000000502 0.000000985 47 1 0.000001598 0.000001428 0.000000127 48 1 -0.000000115 -0.000000839 -0.000001521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023602 RMS 0.000005560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014115 RMS 0.000002835 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= -1.59D-08 DEPred=-1.35D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.83D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00156 0.00285 0.00331 0.00386 0.00749 Eigenvalues --- 0.00883 0.00960 0.01314 0.01592 0.01635 Eigenvalues --- 0.01803 0.01883 0.02049 0.02074 0.02078 Eigenvalues --- 0.02138 0.02148 0.02181 0.02182 0.02185 Eigenvalues --- 0.02193 0.02210 0.02216 0.02218 0.02236 Eigenvalues --- 0.02244 0.02261 0.02268 0.02277 0.02414 Eigenvalues --- 0.02483 0.02485 0.02623 0.03112 0.04522 Eigenvalues --- 0.04687 0.04939 0.05190 0.05461 0.05562 Eigenvalues --- 0.05638 0.05932 0.06232 0.06576 0.06998 Eigenvalues --- 0.07350 0.08434 0.08558 0.09665 0.12765 Eigenvalues --- 0.15521 0.15618 0.15757 0.15945 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16013 Eigenvalues --- 0.16026 0.16058 0.16204 0.16841 0.18413 Eigenvalues --- 0.19140 0.19591 0.20749 0.22030 0.22346 Eigenvalues --- 0.22784 0.22867 0.23041 0.23453 0.23754 Eigenvalues --- 0.23967 0.24636 0.24885 0.24973 0.25021 Eigenvalues --- 0.25035 0.25086 0.25824 0.25949 0.27020 Eigenvalues --- 0.27805 0.28948 0.29460 0.29947 0.30848 Eigenvalues --- 0.31947 0.33437 0.34281 0.34477 0.34530 Eigenvalues --- 0.34592 0.34690 0.34802 0.34911 0.35325 Eigenvalues --- 0.35419 0.35451 0.35484 0.35486 0.35514 Eigenvalues --- 0.35667 0.35855 0.35968 0.36184 0.36476 Eigenvalues --- 0.40155 0.40413 0.41057 0.41745 0.42462 Eigenvalues --- 0.43109 0.43743 0.45512 0.46635 0.46655 Eigenvalues --- 0.46889 0.47044 0.47345 0.47675 0.47753 Eigenvalues --- 0.48005 0.48143 0.50467 0.51596 0.52402 Eigenvalues --- 0.53802 0.54435 0.56633 0.57016 0.60316 Eigenvalues --- 0.65128 0.67856 1.26436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.65553552D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51667 -0.50026 -0.01642 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036640 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27795 -0.00001 -0.00002 -0.00001 -0.00003 3.27792 R2 3.23716 -0.00000 -0.00001 -0.00000 -0.00001 3.23715 R3 2.55611 0.00001 -0.00000 0.00001 0.00001 2.55612 R4 2.53809 -0.00001 -0.00000 -0.00001 -0.00001 2.53808 R5 2.65054 -0.00001 0.00001 -0.00002 -0.00001 2.65053 R6 1.84694 -0.00001 0.00001 -0.00001 -0.00000 1.84694 R7 2.54841 -0.00001 0.00000 -0.00001 -0.00001 2.54840 R8 2.54072 0.00001 0.00000 0.00001 0.00001 2.54073 R9 2.73040 -0.00001 0.00000 -0.00002 -0.00002 2.73038 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56474 -0.00000 -0.00000 -0.00000 -0.00001 2.56473 R12 2.49735 -0.00001 0.00000 -0.00001 -0.00001 2.49734 R13 2.46493 0.00001 0.00001 0.00001 0.00002 2.46494 R14 2.60319 -0.00000 0.00000 -0.00001 -0.00000 2.60319 R15 2.19678 0.00000 0.00000 -0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93346 0.00001 -0.00000 0.00002 0.00002 2.93348 R19 2.06207 -0.00000 -0.00000 -0.00001 -0.00001 2.06206 R20 2.06243 -0.00000 -0.00000 0.00000 -0.00000 2.06243 R21 2.95536 -0.00001 0.00001 -0.00002 -0.00001 2.95535 R22 2.87912 0.00001 0.00000 0.00003 0.00003 2.87915 R23 2.89677 0.00000 0.00000 0.00001 0.00001 2.89678 R24 2.84071 0.00000 0.00000 0.00001 0.00001 2.84072 R25 2.06639 -0.00000 0.00000 -0.00000 0.00000 2.06639 R26 2.06453 0.00000 0.00000 0.00000 0.00001 2.06453 R27 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 -0.00000 0.00000 -0.00000 2.04210 R31 2.77556 0.00000 0.00000 -0.00000 -0.00000 2.77556 R32 2.69989 -0.00000 -0.00000 -0.00000 -0.00001 2.69988 R33 2.65015 0.00001 0.00001 0.00000 0.00001 2.65016 R34 2.64906 0.00000 0.00000 -0.00001 -0.00000 2.64906 R35 2.61651 -0.00001 -0.00000 -0.00001 -0.00001 2.61650 R36 2.05039 -0.00000 -0.00000 0.00000 -0.00000 2.05039 R37 2.64946 0.00001 0.00000 0.00001 0.00001 2.64947 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64758 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R43 2.63640 -0.00000 -0.00000 -0.00000 -0.00001 2.63639 R44 2.63810 0.00000 0.00000 0.00001 0.00001 2.63811 R45 2.61921 0.00001 0.00000 0.00001 0.00001 2.61922 R46 2.04628 0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00000 -0.00000 -0.00001 -0.00001 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56490 0.00000 0.00000 0.00001 0.00001 1.56491 A2 1.85591 0.00000 -0.00001 -0.00000 -0.00001 1.85590 A3 1.91392 0.00000 -0.00001 0.00001 0.00001 1.91392 A4 2.11195 -0.00000 0.00000 -0.00001 -0.00001 2.11194 A5 2.25675 -0.00000 0.00001 -0.00001 0.00000 2.25675 A6 1.78798 -0.00000 0.00001 -0.00002 -0.00001 1.78798 A7 1.78469 -0.00000 0.00000 -0.00000 0.00000 1.78469 A8 1.95975 -0.00000 0.00001 -0.00001 -0.00000 1.95974 A9 2.00997 0.00000 -0.00001 0.00001 0.00001 2.00998 A10 2.12163 -0.00000 0.00000 -0.00002 -0.00001 2.12161 A11 2.15156 0.00000 0.00000 0.00000 0.00001 2.15157 A12 1.92820 -0.00000 0.00000 -0.00001 -0.00001 1.92820 A13 2.14583 0.00000 -0.00000 0.00001 0.00001 2.14583 A14 2.20910 -0.00000 -0.00000 0.00000 -0.00000 2.20910 A15 1.96626 -0.00001 0.00000 -0.00003 -0.00003 1.96623 A16 1.89857 0.00000 0.00003 0.00001 0.00003 1.89860 A17 1.85935 0.00000 -0.00001 0.00000 -0.00001 1.85934 A18 1.92934 0.00000 0.00001 0.00002 0.00002 1.92936 A19 1.91258 0.00000 -0.00002 0.00001 -0.00001 1.91257 A20 1.89532 -0.00000 -0.00001 0.00000 -0.00001 1.89531 A21 1.91707 -0.00000 -0.00001 -0.00001 -0.00002 1.91705 A22 1.92658 0.00000 0.00001 0.00000 0.00002 1.92660 A23 1.87231 -0.00000 0.00001 -0.00002 -0.00001 1.87230 A24 1.90753 0.00000 -0.00000 0.00001 0.00001 1.90753 A25 1.91399 0.00000 -0.00001 0.00001 0.00001 1.91399 A26 1.92615 -0.00000 -0.00001 0.00000 -0.00000 1.92615 A27 1.94611 0.00000 -0.00000 0.00001 0.00001 1.94612 A28 1.92698 0.00001 -0.00001 0.00004 0.00004 1.92702 A29 1.88488 -0.00000 -0.00000 -0.00002 -0.00003 1.88486 A30 1.91085 -0.00001 0.00000 -0.00003 -0.00003 1.91082 A31 1.90308 0.00000 0.00001 0.00000 0.00001 1.90309 A32 1.89081 0.00000 -0.00000 -0.00000 -0.00000 1.89081 A33 1.92407 -0.00000 -0.00001 -0.00002 -0.00003 1.92404 A34 1.92593 0.00000 0.00001 0.00000 0.00002 1.92595 A35 1.93078 0.00000 0.00000 0.00002 0.00002 1.93080 A36 1.89652 0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 -0.00000 -0.00000 -0.00001 1.89615 A38 1.88951 -0.00000 -0.00000 0.00000 0.00000 1.88951 A39 1.98256 -0.00000 -0.00000 -0.00000 -0.00000 1.98256 A40 2.14403 0.00000 0.00002 0.00000 0.00002 2.14404 A41 2.15631 -0.00000 -0.00001 -0.00000 -0.00002 2.15630 A42 1.92753 -0.00000 0.00001 -0.00001 -0.00000 1.92753 A43 2.10626 -0.00000 -0.00002 -0.00001 -0.00003 2.10623 A44 2.24915 0.00001 0.00001 0.00002 0.00003 2.24918 A45 1.98995 0.00000 -0.00002 0.00001 -0.00000 1.98995 A46 2.08842 -0.00000 0.00000 -0.00001 -0.00000 2.08842 A47 2.20472 -0.00000 0.00001 -0.00001 0.00000 2.20472 A48 2.11495 -0.00000 -0.00000 -0.00000 -0.00001 2.11494 A49 2.09303 0.00000 0.00002 0.00000 0.00002 2.09305 A50 2.07521 0.00000 -0.00001 0.00000 -0.00001 2.07519 A51 2.10845 0.00000 0.00001 0.00000 0.00001 2.10846 A52 2.09873 0.00000 0.00001 -0.00000 0.00001 2.09874 A53 2.07586 -0.00000 -0.00002 0.00000 -0.00001 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09936 0.00000 -0.00000 0.00000 0.00000 2.09936 A56 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A58 2.09504 0.00000 0.00001 0.00001 0.00001 2.09505 A59 2.09439 0.00000 -0.00000 -0.00000 -0.00001 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00001 2.08971 A61 2.09370 0.00000 0.00000 -0.00000 0.00000 2.09370 A62 2.09977 -0.00000 -0.00000 -0.00000 -0.00001 2.09976 A63 2.10857 -0.00000 0.00001 -0.00000 0.00000 2.10858 A64 2.08291 0.00000 0.00001 0.00001 0.00002 2.08293 A65 2.09167 -0.00000 -0.00002 -0.00001 -0.00002 2.09165 A66 2.10023 -0.00000 -0.00000 -0.00002 -0.00002 2.10021 A67 2.14027 0.00000 -0.00000 0.00002 0.00002 2.14029 A68 2.04259 -0.00000 0.00000 -0.00001 -0.00000 2.04259 A69 2.09454 0.00000 -0.00000 0.00001 0.00000 2.09454 A70 2.08691 -0.00000 -0.00001 -0.00001 -0.00002 2.08689 A71 2.10174 0.00000 0.00001 0.00001 0.00002 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13705 -0.00000 -0.00000 -0.00001 -0.00001 2.13705 A75 2.06229 0.00000 0.00000 0.00000 0.00001 2.06229 A76 2.10109 -0.00000 -0.00000 -0.00000 -0.00001 2.10108 A77 2.11981 -0.00000 -0.00000 -0.00000 -0.00000 2.11981 A78 2.08262 0.00000 -0.00000 0.00000 -0.00000 2.08262 A79 2.11943 -0.00000 -0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 -0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 0.00000 -0.00001 0.00001 0.00001 2.08270 A82 2.05320 -0.00000 0.00001 -0.00001 -0.00001 2.05320 A83 2.14728 0.00000 -0.00000 0.00000 -0.00000 2.14728 A84 3.14143 0.00000 0.00001 0.00001 0.00002 3.14145 A85 3.14190 0.00000 -0.00007 0.00007 -0.00000 3.14190 D1 0.00086 -0.00000 0.00000 0.00001 0.00001 0.00087 D2 3.11762 -0.00000 -0.00002 -0.00003 -0.00005 3.11757 D3 0.00667 0.00000 -0.00002 -0.00000 -0.00002 0.00665 D4 -3.11304 -0.00000 -0.00002 -0.00001 -0.00003 -3.11307 D5 1.28031 -0.00000 -0.00008 -0.00001 -0.00009 1.28022 D6 -0.82428 -0.00000 -0.00008 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-0.00000 -0.00005 -0.00006 -0.00010 3.08705 D61 -1.10105 -0.00000 -0.00005 -0.00007 -0.00012 -1.10116 D62 0.98951 0.00000 -0.00004 -0.00005 -0.00009 0.98942 D63 2.36301 0.00000 0.00007 0.00019 0.00026 2.36327 D64 -0.80589 0.00000 0.00006 0.00015 0.00020 -0.80569 D65 -1.77119 0.00000 0.00007 0.00021 0.00028 -1.77091 D66 1.34309 0.00000 0.00005 0.00017 0.00022 1.34331 D67 0.30227 0.00000 0.00008 0.00019 0.00028 0.30255 D68 -2.86663 0.00000 0.00007 0.00015 0.00022 -2.86641 D69 -0.01275 -0.00000 0.00003 0.00000 0.00003 -0.01272 D70 -3.13951 -0.00000 -0.00002 0.00001 -0.00001 -3.13952 D71 3.10468 0.00000 0.00004 0.00000 0.00004 3.10472 D72 -0.02208 0.00000 -0.00001 0.00001 -0.00000 -0.02208 D73 2.87520 0.00000 0.00034 0.00001 0.00034 2.87554 D74 -0.26744 0.00000 0.00034 0.00000 0.00035 -0.26709 D75 -0.28199 0.00000 0.00039 0.00000 0.00039 -0.28160 D76 2.85856 0.00000 0.00039 -0.00000 0.00039 2.85895 D77 3.13082 -0.00000 0.00003 -0.00001 0.00003 3.13084 D78 -0.02900 -0.00000 0.00005 -0.00001 0.00004 -0.02896 D79 -0.00974 -0.00000 0.00002 -0.00000 0.00002 -0.00972 D80 3.11362 0.00000 0.00004 -0.00000 0.00004 3.11366 D81 -3.13392 0.00000 -0.00003 0.00001 -0.00002 -3.13394 D82 -0.00096 0.00000 -0.00004 0.00000 -0.00003 -0.00099 D83 0.00665 0.00000 -0.00002 0.00000 -0.00002 0.00663 D84 3.13961 -0.00000 -0.00003 -0.00000 -0.00003 3.13958 D85 0.00620 0.00000 -0.00001 0.00000 -0.00001 0.00619 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.11740 -0.00000 -0.00003 0.00000 -0.00002 -3.11743 D88 0.01496 -0.00000 -0.00001 0.00000 -0.00001 0.01495 D89 3.13868 0.00000 -0.00000 0.00001 0.00000 3.13868 D90 0.00054 0.00000 -0.00001 0.00000 -0.00001 0.00053 D91 0.00628 0.00000 -0.00002 0.00001 -0.00001 0.00627 D92 -3.13186 -0.00000 -0.00002 0.00000 -0.00002 -3.13188 D93 3.14147 -0.00000 0.00001 -0.00001 0.00000 3.14147 D94 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00358 -0.00000 0.00001 -0.00000 0.00001 -0.00358 D96 -3.14145 -0.00000 0.00001 -0.00000 0.00001 -3.14144 D97 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13299 0.00000 0.00001 0.00000 0.00001 -3.13298 D99 3.13778 0.00000 0.00001 -0.00000 0.00001 3.13778 D100 0.00485 0.00000 0.00002 0.00000 0.00002 0.00487 D101 -3.12679 -0.00000 0.00001 -0.00000 0.00001 -3.12678 D102 0.01507 -0.00000 0.00001 -0.00002 -0.00001 0.01505 D103 0.00038 0.00000 -0.00000 0.00002 0.00002 0.00039 D104 -3.14096 0.00000 -0.00000 -0.00000 -0.00001 -3.14096 D105 -0.01167 -0.00000 -0.00002 -0.00000 -0.00002 -0.01169 D106 3.12698 0.00000 -0.00001 -0.00001 -0.00002 3.12696 D107 -3.13847 -0.00000 -0.00001 -0.00002 -0.00003 -3.13851 D108 0.00017 -0.00000 0.00000 -0.00002 -0.00002 0.00015 D109 3.14071 -0.00000 0.00000 -0.00001 -0.00001 3.14070 D110 -0.00068 -0.00000 -0.00000 0.00000 0.00000 -0.00067 D111 -0.00114 0.00000 0.00001 0.00001 0.00002 -0.00113 D112 3.14066 0.00000 0.00000 0.00002 0.00002 3.14068 D113 -3.14099 -0.00000 -0.00000 -0.00000 -0.00001 -3.14099 D114 0.00061 0.00000 -0.00001 0.00001 0.00000 0.00061 D115 0.00040 -0.00000 0.00000 -0.00002 -0.00002 0.00038 D116 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D117 0.00016 0.00000 -0.00001 0.00001 0.00001 0.00016 D118 -3.14080 0.00000 0.00000 0.00001 0.00001 -3.14079 D119 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00001 0.00080 D121 3.13825 0.00000 0.00001 0.00001 0.00002 3.13827 D122 -0.00044 0.00000 0.00000 0.00001 0.00001 -0.00043 D123 -0.00397 0.00000 0.00001 0.00001 0.00001 -0.00395 D124 3.14053 0.00000 -0.00000 0.00001 0.00001 3.14053 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002240 0.000006 NO RMS Displacement 0.000366 0.000004 NO Predicted change in Energy=-6.196849D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964563 7.976674 6.695561 2 9 0 -1.994357 10.815274 2.800165 3 9 0 2.387511 9.359664 -0.035604 4 8 0 1.080961 8.426200 4.480039 5 7 0 1.111705 11.204304 5.090405 6 7 0 2.122990 10.931655 5.939857 7 7 0 2.690441 12.623965 4.552380 8 7 0 -0.489839 7.380817 6.490460 9 7 0 3.765727 4.212451 11.970162 10 6 0 3.042759 11.807780 5.577903 11 6 0 1.467040 12.210200 4.272127 12 6 0 -0.110331 10.433874 5.116390 13 6 0 -0.055240 9.193638 4.184453 14 6 0 -1.353001 8.342935 4.379149 15 6 0 -1.366388 7.119092 3.456192 16 6 0 -1.476177 7.894243 5.808572 17 6 0 -2.184012 7.277347 8.050603 18 6 0 -0.864768 7.031704 7.769204 19 6 0 2.980509 4.692430 11.259932 20 6 0 0.122812 6.437047 8.679336 21 6 0 -0.115393 6.360189 10.059226 22 6 0 0.815500 5.786569 10.908635 23 6 0 2.015186 5.282052 10.387161 24 6 0 2.268644 5.360002 9.011443 25 6 0 1.327963 5.932984 8.170772 26 6 0 0.069218 9.646556 2.735083 27 6 0 1.185646 9.289179 1.978627 28 6 0 1.300349 9.719603 0.666125 29 6 0 0.336707 10.505486 0.054595 30 6 0 -0.781808 10.868983 0.796942 31 6 0 -0.894628 10.438599 2.108539 32 1 0 4.000453 11.862746 6.078225 33 1 0 0.811763 12.606967 3.509173 34 1 0 0.897396 7.979262 5.329618 35 1 0 -2.211535 8.977502 4.142606 36 1 0 -2.733987 7.070011 8.957416 37 1 0 -1.029266 6.766848 10.479623 38 1 0 0.623796 5.734091 11.974884 39 1 0 3.196988 4.969328 8.608643 40 1 0 1.518756 5.987006 7.104825 41 1 0 1.958433 8.675026 2.423786 42 1 0 0.460370 10.823140 -0.974568 43 1 0 -1.568482 11.481928 0.371050 44 1 0 -0.941638 11.084261 4.839557 45 1 0 -0.251113 10.109586 6.148934 46 1 0 -0.485629 6.498837 3.638165 47 1 0 -2.260968 6.517469 3.635720 48 1 0 -1.365862 7.427504 2.407872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916611 0.000000 3 F 8.710106 5.418593 0.000000 4 O 4.634315 4.241136 4.792646 0.000000 5 N 5.441515 3.878681 5.595207 2.844531 0.000000 6 N 5.931796 5.179167 6.184437 3.081267 1.348557 7 N 7.626900 5.318736 5.638885 4.496320 2.190277 8 N 2.553697 5.260927 7.401655 2.757179 4.375404 9 N 9.342782 12.683244 13.135132 9.003643 10.161737 10 C 7.212104 5.837246 6.159065 4.060670 2.081059 11 C 6.590515 4.011704 5.246844 3.809323 1.344495 12 C 4.083902 3.009971 5.825477 2.419685 1.444856 13 C 4.031231 2.882036 4.878881 1.402599 2.495052 14 C 2.845530 3.002831 5.874965 2.437475 3.842928 15 C 3.712562 3.806110 5.595048 2.957416 5.049807 16 C 1.734600 4.225097 7.157509 2.930347 4.262558 17 C 1.713025 6.334035 9.519538 4.972810 5.919926 18 C 2.540632 6.346867 8.769934 4.068057 5.337884 19 C 8.183130 11.567462 12.236170 7.969710 9.162969 20 C 3.979660 7.629937 9.466823 4.744352 6.048560 21 C 4.695213 8.721941 10.824369 6.068525 7.047014 22 C 6.069219 9.946379 11.619578 6.954493 7.955589 23 C 6.759200 10.210558 11.198195 6.756666 7.996560 24 C 6.292593 9.301245 9.892446 5.598731 7.132245 25 C 4.977820 7.982355 8.955969 4.460790 6.109194 26 C 5.260962 2.372442 3.624016 2.357490 3.010133 27 C 6.418440 3.621645 2.346609 2.648160 3.654632 28 C 7.588240 4.075501 1.343094 4.033232 4.670565 29 C 7.835541 3.614966 2.350923 4.945897 5.142795 30 C 6.922686 2.342234 3.607736 4.796071 4.704429 31 C 5.602364 1.352640 4.066188 3.684659 3.674670 32 H 7.999632 6.912353 6.800434 4.784086 3.123171 33 H 6.771508 3.403993 5.058992 4.300449 2.134882 34 H 4.096405 4.775284 5.736860 0.977361 3.240995 35 H 2.843641 2.286202 6.225328 3.355342 4.111070 36 H 2.447691 7.244708 10.599371 6.036554 6.843647 37 H 4.419069 8.734714 11.356367 6.572786 7.301949 38 H 6.765851 10.809654 12.669148 7.976789 8.806665 39 H 7.118196 9.739794 9.728994 5.785578 7.456631 40 H 4.922034 7.360994 7.944513 3.609825 5.607476 41 H 6.555277 4.510752 2.588713 2.249455 3.771612 42 H 8.869240 4.502706 2.595628 5.990258 6.111744 43 H 7.364462 2.554682 4.507688 5.765485 5.434408 44 H 4.146574 2.310778 6.150176 3.359382 2.072089 45 H 3.494413 3.840723 6.765592 2.719085 2.043567 46 H 4.204377 4.648670 5.471366 2.622534 5.177055 47 H 3.462218 4.386384 6.570012 3.940129 5.954617 48 H 4.608873 3.467836 4.877666 3.358304 5.253431 6 7 8 9 10 6 N 0.000000 7 N 2.260753 0.000000 8 N 4.442803 6.431247 0.000000 9 N 9.176647 11.266467 7.627288 0.000000 10 C 1.320825 1.357197 5.736725 9.953525 0.000000 11 C 2.201425 1.321534 5.663331 11.336123 2.085637 12 C 2.431791 3.599850 3.369459 10.035144 3.470243 13 C 3.293453 4.409226 2.965277 10.001463 4.286378 14 C 4.606496 5.891235 2.475551 10.044189 5.724061 15 C 5.734108 6.925540 3.169167 10.357357 6.776874 16 C 4.711382 6.427207 1.304393 8.888101 5.982454 17 C 6.029883 8.036428 2.305422 7.756025 7.345624 18 C 5.242407 7.366196 1.377547 6.858405 6.548394 19 C 8.244178 10.391566 6.482176 1.162486 9.105906 20 C 5.630893 7.867810 2.461142 5.389730 6.854906 21 C 6.548119 8.799599 3.730681 4.829860 7.728675 22 C 7.271189 9.521941 4.875018 3.508351 8.344601 23 C 7.190838 9.402357 5.085690 2.591203 8.171290 24 C 6.363897 8.533834 4.248327 3.508867 7.345903 25 C 5.531344 7.727763 2.867765 4.830972 6.646557 26 C 4.017467 4.363295 4.421422 11.334917 4.646984 27 C 4.389498 4.473189 5.177426 11.500467 4.769383 28 C 5.473396 5.046846 6.526682 12.813589 5.614449 29 C 6.165123 5.500735 7.201881 13.904718 6.286940 30 C 5.906891 5.407383 6.683464 13.777892 6.194049 31 C 4.901849 4.858076 5.358649 12.559277 5.423482 32 H 2.100224 2.150300 6.357700 9.659038 1.081906 33 H 3.230204 2.148954 6.155883 12.279338 3.145742 34 H 3.254397 5.039084 1.905286 8.155551 4.395654 35 H 5.083005 6.123232 3.320551 10.940932 6.138253 36 H 6.899869 8.926094 3.349428 7.712883 8.199900 37 H 6.920391 9.125472 4.072022 5.633703 8.125222 38 H 8.104555 10.336099 5.833592 3.491009 9.146718 39 H 6.620063 8.677749 4.888218 3.492296 7.481550 40 H 5.115839 7.206736 2.520835 5.645301 6.207695 41 H 4.181174 4.545423 4.920046 10.691780 4.575846 42 H 7.112339 6.226022 8.275212 14.906127 7.111479 43 H 6.703834 6.076693 7.445117 14.691443 6.962833 44 H 3.259739 3.955395 4.079841 10.964788 4.116315 45 H 2.521087 4.186147 2.760401 9.208577 3.749604 46 H 5.634942 6.959914 2.985547 9.629318 6.663106 47 H 6.634243 7.914923 3.468690 10.540260 7.738797 48 H 6.076684 6.932223 4.175778 11.318443 6.976521 11 12 13 14 15 11 C 0.000000 12 C 2.521153 0.000000 13 C 3.380039 1.552329 0.000000 14 C 4.787466 2.541610 1.563902 0.000000 15 C 5.883319 3.914297 2.559925 1.532912 0.000000 16 C 5.445243 2.965532 2.518978 1.503245 2.479234 17 C 7.206948 4.782617 4.811544 3.912240 4.669278 18 C 6.669610 4.379653 4.263770 3.667447 4.342963 19 C 10.374819 8.958827 8.918467 8.913510 9.256487 20 C 7.386456 5.359437 5.275838 4.929710 5.473950 21 C 8.379572 6.405198 6.522653 6.142168 6.763207 22 C 9.259091 7.483629 7.588210 7.339726 7.878778 23 C 9.257069 7.670731 7.619761 7.537233 7.927678 24 C 8.368327 6.824598 6.587643 6.593356 6.867945 25 C 7.390684 5.626362 5.332528 5.231810 5.558205 26 C 3.299800 2.514504 1.523580 2.534776 2.994835 27 C 3.724472 3.582659 2.532705 3.619753 3.661332 28 C 4.385671 4.722823 3.806953 4.766763 4.653882 29 C 4.687353 5.082002 4.350896 5.121866 5.093040 30 C 4.351217 4.392930 3.848364 4.420338 4.634115 31 C 3.660213 3.108427 2.562015 3.123714 3.613565 32 H 3.130638 4.457055 5.211444 6.628378 7.627600 33 H 1.081163 2.855825 3.585877 4.860559 5.904568 34 H 4.398137 2.661973 1.921881 2.469805 3.061754 35 H 4.898880 2.735751 2.167504 1.093485 2.153863 36 H 8.125399 5.740438 5.870831 4.948534 5.668880 37 H 8.625232 6.561691 6.816686 6.309091 7.040334 38 H 10.098689 8.346607 8.551045 8.270972 8.857041 39 H 8.615586 7.279798 6.927860 7.069105 7.210662 40 H 6.837762 5.136383 4.613949 4.607244 4.787295 41 H 4.019364 3.824062 2.724663 3.859965 3.813296 42 H 5.519523 6.130008 5.434761 6.172684 6.057116 43 H 4.996317 5.073744 4.697682 5.095545 5.347269 44 H 2.718721 1.091197 2.188451 2.809994 4.220980 45 H 3.299551 1.091389 2.176353 2.732646 4.175853 46 H 6.069143 4.220251 2.783096 2.168430 1.092505 47 H 6.834489 4.707001 3.511158 2.170119 1.092911 48 H 5.863016 4.236826 2.827225 2.173502 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430698 0.000000 18 C 2.227526 1.371105 0.000000 19 C 7.735049 6.607107 5.695923 0.000000 20 C 3.594645 2.534333 1.468765 4.227244 0.000000 21 C 4.719440 3.025712 2.501339 3.715875 1.402407 22 C 5.975342 4.403162 3.772226 2.451085 2.423368 23 C 6.322708 5.203265 4.267214 1.428717 2.798528 24 C 5.541159 4.942223 3.762448 2.451144 2.423823 25 C 4.158092 3.762409 2.485259 3.716556 1.401822 26 C 3.860723 6.240588 5.749100 10.280662 6.755587 27 C 4.868226 7.229865 6.544553 10.511625 7.359604 28 C 6.122565 8.522669 7.897231 11.845849 8.739183 29 C 6.573689 8.983932 8.545519 12.897321 9.538559 30 C 5.869212 8.214719 7.958895 12.719237 9.088043 31 C 4.527935 6.853040 6.606887 11.479684 7.760347 32 H 6.768693 7.947563 7.061781 8.905268 7.158218 33 H 5.721160 7.616043 7.214026 11.287942 8.079180 34 H 2.422906 4.170314 3.155102 7.093042 3.768159 35 H 2.118878 4.261892 4.330372 9.796708 5.699562 36 H 3.489508 1.080635 2.215242 6.603781 2.939264 37 H 4.825916 2.737551 2.728293 4.581527 2.162658 38 H 6.862911 5.066104 4.646221 2.674007 3.406724 39 H 6.183365 5.881626 4.632053 2.674484 3.407309 40 H 3.779874 4.033604 2.685885 4.591030 2.151808 41 H 4.884972 7.125617 6.264540 9.745931 6.892747 42 H 7.638039 10.050826 9.622085 13.914729 10.608940 43 H 6.515110 8.776840 8.662124 13.614638 9.866049 44 H 3.376527 5.132923 5.001195 9.872181 6.121565 45 H 2.554285 3.920972 3.532025 8.118575 4.475522 46 H 2.763876 4.791679 4.182484 8.565544 5.078132 47 H 2.689366 4.480460 4.393120 9.430400 5.579152 48 H 3.434352 5.703711 5.399225 10.233793 6.521381 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410246 1.402041 0.000000 24 C 2.789598 2.427535 1.401042 0.000000 25 C 2.414961 2.789255 2.410055 1.385611 0.000000 26 C 8.029779 9.069916 9.021639 7.912314 6.702370 27 C 8.692972 9.599496 9.351398 8.128458 7.044641 28 C 10.075730 10.982388 10.709873 9.465096 8.405889 29 C 10.838843 11.845151 11.698866 10.508735 9.368174 30 C 10.322946 11.429289 11.445928 10.350466 9.120777 31 C 8.969619 10.099882 10.178044 9.135017 7.873446 32 H 7.941454 8.390275 8.112567 7.340886 6.832498 33 H 9.098629 10.063294 10.119750 9.214987 8.157145 34 H 5.100621 5.995001 5.839789 4.721936 3.527719 35 H 6.800774 8.069953 8.397380 7.540815 6.166300 36 H 2.928287 4.248921 5.272154 5.287094 4.290813 37 H 1.085021 2.132642 3.388489 3.874401 3.403329 38 H 2.146659 1.084616 2.158974 3.409905 3.873845 39 H 3.874346 3.410180 2.158143 1.084756 2.147934 40 H 3.396791 3.873462 3.393690 2.142582 1.084234 41 H 8.243735 9.035604 8.656260 7.381249 6.398760 42 H 11.916125 12.911377 12.736169 11.525457 10.406901 43 H 11.054612 12.213156 12.312742 11.263122 10.000792 44 H 7.088334 8.245409 8.554785 7.776740 6.540928 45 H 5.419112 6.517736 6.812031 6.091116 4.901562 46 H 6.433220 7.420242 7.299561 6.144517 4.914655 47 H 6.774191 7.930584 8.086637 7.124290 5.812809 48 H 7.825985 8.928268 8.927681 7.816095 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395118 0.000000 28 C 2.408652 1.386031 0.000000 29 C 2.827424 2.429403 1.385708 0.000000 30 C 2.444374 2.786222 2.381925 1.390786 0.000000 31 C 1.396026 2.380249 2.723130 2.395693 1.385007 32 H 5.616289 5.599383 6.416732 7.179784 7.193715 33 H 3.148749 3.672885 4.081484 4.071364 3.593919 34 H 3.193330 3.609448 4.993929 5.875546 5.631639 35 H 2.762352 4.039899 4.996995 5.053722 4.100644 36 H 7.294791 8.306126 9.593837 10.024564 9.210674 37 H 8.335303 9.139744 10.509549 11.159055 10.518700 38 H 10.049321 10.624476 12.009582 12.842972 12.381002 39 H 8.133764 8.164786 9.447007 10.583100 10.566902 40 H 5.881166 6.106817 7.445592 8.456929 8.301546 41 H 2.147070 1.082844 2.147927 3.404945 3.868978 42 H 3.911376 3.405939 2.148309 1.084146 2.164107 43 H 3.411643 3.870100 3.379801 2.164100 1.084409 44 H 2.741831 3.991564 4.930145 4.986482 4.051497 45 H 3.459970 4.486515 5.711420 6.135409 5.431587 46 H 3.321378 3.651470 4.732449 5.437964 5.220962 47 H 4.004011 4.723079 5.635170 5.956228 5.402059 48 H 2.662839 3.187518 3.923784 4.232095 3.844475 31 32 33 34 35 31 C 0.000000 32 H 6.461302 0.000000 33 H 3.094408 4.161928 0.000000 34 H 4.431144 5.027009 4.973631 0.000000 35 H 2.829572 7.117587 4.765981 3.474325 0.000000 36 H 7.850972 8.752870 8.538945 5.212926 5.205178 37 H 9.141933 8.404675 9.278123 5.630678 6.814876 38 H 11.035524 9.150564 10.905963 7.019631 8.938870 39 H 9.428977 7.387001 9.488279 5.009974 8.078556 40 H 7.113647 6.460421 7.566534 2.739805 5.624311 41 H 3.368907 5.261780 4.237108 3.170764 4.520450 42 H 3.389608 7.959576 4.838331 6.929747 6.060604 43 H 2.135763 7.983102 4.096229 6.552604 4.572779 44 H 2.806697 5.154086 2.676373 3.641871 2.556719 45 H 4.104529 4.599390 3.786154 2.555119 3.024933 46 H 4.246029 7.406102 6.245728 2.639211 3.062187 47 H 4.424300 8.587387 6.821999 3.870581 2.512198 48 H 3.062410 7.870209 5.725535 3.736760 2.475269 36 37 38 39 40 36 H 0.000000 37 H 2.305448 0.000000 38 H 4.707918 2.456625 0.000000 39 H 6.301664 4.959120 4.305550 0.000000 40 H 4.763487 4.299980 4.958064 2.472570 0.000000 41 H 8.202634 8.801364 10.082352 7.315646 5.415800 42 H 11.087570 12.242182 13.914505 11.558293 9.475493 43 H 9.723637 11.167184 13.133647 11.531766 9.223283 44 H 6.023577 7.103385 9.054711 8.290154 6.096473 45 H 4.826101 5.525784 7.338400 6.660468 4.587138 46 H 5.803084 6.868254 8.444912 6.372341 4.036987 47 H 5.371173 6.958325 8.858736 7.544269 5.157751 48 H 6.700455 8.105734 9.917364 8.081571 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290384 0.000000 43 H 4.952935 2.522089 0.000000 44 H 4.477810 5.986473 4.529750 0.000000 45 H 4.562542 7.194418 6.082987 1.772367 0.000000 46 H 3.490553 6.393107 6.056221 4.762080 4.404143 47 H 4.891542 6.870170 5.981928 4.903616 4.822766 48 H 3.550704 5.128973 4.541812 4.411908 4.736220 46 47 48 46 H 0.000000 47 H 1.775438 0.000000 48 H 1.775064 1.771155 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303233 0.0724293 0.0656482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9646136072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000097 -0.000119 0.000145 Rot= 1.000000 0.000005 -0.000003 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3610 3364. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1527. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2411 2233. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157785 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002407 0.000002320 -0.000001532 2 9 -0.000001736 0.000002351 0.000003270 3 9 -0.000003151 0.000001023 0.000002220 4 8 -0.000005712 -0.000001133 0.000010247 5 7 0.000008735 -0.000012432 -0.000002480 6 7 -0.000006618 0.000003175 0.000002246 7 7 0.000001098 -0.000005749 -0.000001368 8 7 0.000004230 -0.000003548 0.000003757 9 7 0.000000338 -0.000003385 -0.000000097 10 6 0.000002578 0.000002527 -0.000001891 11 6 -0.000001407 0.000011722 0.000004381 12 6 -0.000001295 0.000006089 0.000002112 13 6 -0.000001167 -0.000012142 0.000004022 14 6 0.000005723 0.000008899 0.000001216 15 6 -0.000002710 -0.000000135 -0.000001429 16 6 -0.000005085 -0.000001949 -0.000000788 17 6 0.000000154 -0.000005007 0.000004979 18 6 -0.000001123 0.000005399 -0.000006894 19 6 -0.000002397 0.000000743 -0.000002872 20 6 -0.000000417 -0.000000527 -0.000000338 21 6 0.000001217 -0.000002012 0.000003800 22 6 -0.000004761 0.000000800 -0.000000073 23 6 0.000003339 -0.000003300 -0.000002137 24 6 -0.000000212 -0.000001540 -0.000000108 25 6 -0.000000183 -0.000000906 -0.000001503 26 6 -0.000000287 0.000001926 -0.000002055 27 6 -0.000001931 0.000000579 0.000001061 28 6 0.000004752 -0.000000185 -0.000005317 29 6 -0.000000938 0.000001115 0.000001697 30 6 -0.000000566 0.000001312 0.000001294 31 6 0.000004205 -0.000002322 -0.000001367 32 1 0.000000626 -0.000002021 0.000000498 33 1 0.000001701 -0.000000690 0.000000192 34 1 0.000001292 0.000005676 -0.000013051 35 1 0.000000423 0.000001299 -0.000000752 36 1 -0.000001277 0.000000961 -0.000000345 37 1 0.000000136 -0.000000386 -0.000000401 38 1 -0.000000120 -0.000001181 -0.000000366 39 1 -0.000000377 -0.000001320 -0.000001553 40 1 -0.000000131 -0.000000406 -0.000000394 41 1 -0.000000212 0.000000281 0.000000136 42 1 0.000000193 0.000001190 0.000000068 43 1 0.000000340 0.000001321 0.000001023 44 1 0.000000413 0.000000714 0.000001364 45 1 0.000000326 -0.000001282 -0.000000850 46 1 -0.000000023 0.000000126 0.000000313 47 1 0.000000010 0.000001539 0.000000575 48 1 -0.000000400 0.000000473 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013051 RMS 0.000003401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014131 RMS 0.000001591 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -6.46D-09 DEPred=-6.20D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.26D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00164 0.00247 0.00330 0.00386 0.00735 Eigenvalues --- 0.00899 0.00972 0.01314 0.01497 0.01632 Eigenvalues --- 0.01804 0.01898 0.02054 0.02078 0.02081 Eigenvalues --- 0.02139 0.02148 0.02182 0.02184 0.02193 Eigenvalues --- 0.02201 0.02211 0.02214 0.02218 0.02236 Eigenvalues --- 0.02244 0.02262 0.02267 0.02279 0.02444 Eigenvalues --- 0.02475 0.02490 0.03034 0.03385 0.04533 Eigenvalues --- 0.04671 0.04986 0.05204 0.05465 0.05553 Eigenvalues --- 0.05627 0.05941 0.06351 0.06597 0.06998 Eigenvalues --- 0.07335 0.08453 0.08580 0.09643 0.12711 Eigenvalues --- 0.15119 0.15583 0.15713 0.15945 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16030 0.16045 0.16163 0.16750 0.18497 Eigenvalues --- 0.19027 0.19609 0.20605 0.22031 0.22289 Eigenvalues --- 0.22780 0.22903 0.23277 0.23420 0.23912 Eigenvalues --- 0.24211 0.24649 0.24869 0.24971 0.25009 Eigenvalues --- 0.25043 0.25106 0.25800 0.25967 0.27314 Eigenvalues --- 0.27732 0.29017 0.29485 0.29799 0.30866 Eigenvalues --- 0.31663 0.33535 0.34297 0.34474 0.34533 Eigenvalues --- 0.34590 0.34688 0.34795 0.34848 0.35326 Eigenvalues --- 0.35419 0.35453 0.35483 0.35485 0.35500 Eigenvalues --- 0.35660 0.35847 0.35967 0.36231 0.36442 Eigenvalues --- 0.40225 0.40389 0.41053 0.41758 0.42447 Eigenvalues --- 0.43059 0.43910 0.45515 0.46450 0.46740 Eigenvalues --- 0.46900 0.46935 0.47203 0.47704 0.47761 Eigenvalues --- 0.48018 0.48149 0.50064 0.51649 0.52422 Eigenvalues --- 0.53441 0.54420 0.55899 0.57714 0.59692 Eigenvalues --- 0.63461 0.67899 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.22816943D-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: 1.30542 -0.30542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013999 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27792 -0.00000 -0.00001 -0.00001 -0.00002 3.27790 R2 3.23715 0.00000 -0.00000 0.00000 -0.00000 3.23715 R3 2.55612 0.00000 0.00000 0.00001 0.00001 2.55613 R4 2.53808 -0.00000 -0.00000 -0.00001 -0.00001 2.53807 R5 2.65053 -0.00001 -0.00000 -0.00001 -0.00002 2.65051 R6 1.84694 -0.00001 -0.00000 -0.00002 -0.00002 1.84692 R7 2.54840 -0.00000 -0.00000 -0.00001 -0.00001 2.54839 R8 2.54073 0.00000 0.00000 0.00001 0.00001 2.54074 R9 2.73038 0.00000 -0.00000 -0.00000 -0.00001 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00001 2.56473 R12 2.49734 -0.00000 -0.00000 -0.00000 -0.00001 2.49733 R13 2.46494 0.00000 0.00001 0.00000 0.00001 2.46495 R14 2.60319 -0.00000 -0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 -0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93348 0.00000 0.00001 0.00001 0.00001 2.93349 R19 2.06206 0.00000 -0.00000 0.00000 -0.00000 2.06206 R20 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 R21 2.95535 -0.00001 -0.00000 -0.00003 -0.00003 2.95531 R22 2.87915 0.00000 0.00001 0.00000 0.00001 2.87916 R23 2.89678 0.00000 0.00000 0.00000 0.00001 2.89679 R24 2.84072 0.00000 0.00000 0.00000 0.00001 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R31 2.77556 0.00000 -0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 -0.00000 -0.00000 -0.00000 2.69988 R33 2.65016 0.00000 0.00000 0.00000 0.00001 2.65017 R34 2.64906 0.00000 -0.00000 -0.00000 -0.00000 2.64906 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00001 2.61649 R36 2.05039 -0.00000 -0.00000 0.00000 -0.00000 2.05039 R37 2.64947 0.00000 0.00000 0.00000 0.00001 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 -0.00000 -0.00000 -0.00000 -0.00000 2.64758 R40 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 -0.00000 -0.00000 -0.00000 2.63639 R44 2.63811 -0.00000 0.00000 -0.00001 -0.00000 2.63811 R45 2.61922 0.00000 0.00000 0.00000 0.00001 2.61923 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 -0.00000 0.00000 -0.00000 2.61861 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 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Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000764 0.000006 NO RMS Displacement 0.000140 0.000004 NO Predicted change in Energy=-2.242303D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964551 7.976672 6.695576 2 9 0 -1.994344 10.815304 2.800176 3 9 0 2.387407 9.359520 -0.035688 4 8 0 1.080976 8.426250 4.480048 5 7 0 1.111764 11.204331 5.090382 6 7 0 2.122943 10.931786 5.939985 7 7 0 2.690576 12.623898 4.552342 8 7 0 -0.489817 7.380868 6.490490 9 7 0 3.765699 4.212380 11.970162 10 6 0 3.042782 11.807820 5.577985 11 6 0 1.467168 12.210179 4.272067 12 6 0 -0.110299 10.433948 5.116358 13 6 0 -0.055222 9.193676 4.184456 14 6 0 -1.352981 8.343006 4.379184 15 6 0 -1.366420 7.119151 3.456238 16 6 0 -1.476163 7.894294 5.808603 17 6 0 -2.184016 7.277309 8.050607 18 6 0 -0.864759 7.031718 7.769217 19 6 0 2.980498 4.692393 11.259936 20 6 0 0.122819 6.437052 8.679346 21 6 0 -0.115490 6.359969 10.059209 22 6 0 0.815396 5.786340 10.908613 23 6 0 2.015187 5.282032 10.387167 24 6 0 2.268746 5.360205 9.011482 25 6 0 1.328069 5.933197 8.170813 26 6 0 0.069210 9.646548 2.735063 27 6 0 1.185604 9.289124 1.978583 28 6 0 1.300278 9.719503 0.666060 29 6 0 0.336632 10.505390 0.054542 30 6 0 -0.781856 10.868927 0.796912 31 6 0 -0.894644 10.438583 2.108522 32 1 0 4.000436 11.862802 6.078380 33 1 0 0.811974 12.606874 3.509004 34 1 0 0.897403 7.979319 5.329617 35 1 0 -2.211495 8.977602 4.142644 36 1 0 -2.734014 7.069952 8.957402 37 1 0 -1.029448 6.766455 10.479589 38 1 0 0.623609 5.733687 11.974839 39 1 0 3.197168 4.969694 8.608700 40 1 0 1.518949 5.987383 7.104891 41 1 0 1.958394 8.674977 2.423747 42 1 0 0.460271 10.823013 -0.974634 43 1 0 -1.568531 11.481876 0.371027 44 1 0 -0.941583 11.084354 4.839501 45 1 0 -0.251109 10.109679 6.148904 46 1 0 -0.485654 6.498897 3.638192 47 1 0 -2.260991 6.517533 3.635818 48 1 0 -1.365931 7.427537 2.407909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916632 0.000000 3 F 8.710088 5.418596 0.000000 4 O 4.634325 4.241125 4.792664 0.000000 5 N 5.441578 3.878697 5.595283 2.844501 0.000000 6 N 5.931797 5.179191 6.184709 3.081366 1.348551 7 N 7.626967 5.318794 5.638980 4.496252 2.190275 8 N 2.553694 5.260929 7.401654 2.757189 4.375412 9 N 9.342774 12.683270 13.135189 9.003680 10.161798 10 C 7.212126 5.837290 6.159304 4.060686 2.081055 11 C 6.590608 4.011758 5.246890 3.809267 1.344500 12 C 4.083980 3.009943 5.825505 2.419685 1.444853 13 C 4.031255 2.882031 4.878889 1.402591 2.495053 14 C 2.845528 3.002811 5.874938 2.437467 3.842909 15 C 3.712503 3.806081 5.594999 2.957438 5.049803 16 C 1.734591 4.225097 7.157499 2.930357 4.262575 17 C 1.713025 6.334067 9.519542 4.972839 5.920017 18 C 2.540624 6.346877 8.769937 4.068075 5.337931 19 C 8.183122 11.567482 12.236215 7.969740 9.163018 20 C 3.979652 7.629948 9.466837 4.744374 6.048605 21 C 4.695200 8.722021 10.824451 6.068615 7.047215 22 C 6.069203 9.946449 11.619663 6.954574 7.955770 23 C 6.759195 10.210576 11.198231 6.756694 7.996608 24 C 6.292593 9.301203 9.892416 5.598690 7.132142 25 C 4.977821 7.982301 8.955923 4.460731 6.109067 26 C 5.260975 2.372443 3.624015 2.357492 3.010172 27 C 6.418438 3.621646 2.346609 2.648174 3.654691 28 C 7.588234 4.075509 1.343089 4.033249 4.670640 29 C 7.835532 3.614970 2.350922 4.945905 5.142862 30 C 6.922682 2.342236 3.607736 4.796071 4.704484 31 C 5.602373 1.352644 4.066186 3.684656 3.674715 32 H 7.999624 6.912400 6.800744 4.784120 3.123164 33 H 6.771643 3.404054 5.058867 4.300337 2.134890 34 H 4.096406 4.775258 5.736860 0.977350 3.240970 35 H 2.843662 2.286159 6.225289 3.355323 4.111031 36 H 2.447682 7.244736 10.599375 6.036587 6.843752 37 H 4.419051 8.734849 11.356494 6.572922 7.302267 38 H 6.765833 10.809762 12.669271 7.976903 8.806929 39 H 7.118198 9.739707 9.728912 5.785483 7.456418 40 H 4.922051 7.360884 7.944394 3.609667 5.607191 41 H 6.555268 4.510747 2.588721 2.249467 3.771651 42 H 8.869227 4.502709 2.595627 5.990267 6.111814 43 H 7.364459 2.554683 4.507688 5.765483 5.434457 44 H 4.146698 2.310744 6.150178 3.359385 2.072093 45 H 3.494472 3.840671 6.765625 2.719093 2.043564 46 H 4.204325 4.648633 5.471292 2.622545 5.177037 47 H 3.462109 4.386369 6.569966 3.940135 5.954604 48 H 4.608820 3.467816 4.877630 3.358353 5.253456 6 7 8 9 10 6 N 0.000000 7 N 2.260753 0.000000 8 N 4.442813 6.431227 0.000000 9 N 9.176715 11.266480 7.627289 0.000000 10 C 1.320827 1.357194 5.736709 9.953554 0.000000 11 C 2.201427 1.321531 5.663341 11.336168 2.085635 12 C 2.431784 3.599846 3.369506 10.035233 3.470236 13 C 3.293525 4.409214 2.965289 10.001498 4.286409 14 C 4.606509 5.891211 2.475555 10.044197 5.724054 15 C 5.734181 6.925525 3.169166 10.357358 6.776909 16 C 4.711388 6.427212 1.304398 8.888105 5.982452 17 C 6.029910 8.036511 2.305428 7.756018 7.345665 18 C 5.242422 7.366218 1.377545 6.858407 6.548399 19 C 8.244228 10.391566 6.482176 1.162486 9.105918 20 C 5.630917 7.867821 2.461139 5.389732 6.854909 21 C 6.548289 8.799795 3.730698 4.829856 7.728850 22 C 7.271351 9.522115 4.875029 3.508351 8.344762 23 C 7.190880 9.402358 5.085690 2.591201 8.171297 24 C 6.363794 8.533646 4.248312 3.508868 7.345732 25 C 5.531212 7.727564 2.867742 4.830974 6.646367 26 C 4.017609 4.363333 4.421431 11.334958 4.647089 27 C 4.389721 4.473242 5.177430 11.500516 4.769554 28 C 5.473636 5.046942 6.526687 12.813642 5.614660 29 C 6.165319 5.500848 7.201881 13.904765 6.287130 30 C 5.907029 5.407490 6.683462 13.777931 6.194193 31 C 4.901957 4.858154 5.358652 12.559313 5.423588 32 H 2.100221 2.150301 6.357668 9.659045 1.081906 33 H 3.230206 2.148951 6.155896 12.279382 3.145739 34 H 3.254467 5.039022 1.905296 8.155599 4.395652 35 H 5.082973 6.123204 3.320559 10.940942 6.138221 36 H 6.899898 8.926200 3.349439 7.712892 8.199952 37 H 6.920662 9.125814 4.072053 5.633697 8.125525 38 H 8.104795 10.336384 5.833610 3.491006 9.146980 39 H 6.619859 8.677414 4.888193 3.492303 7.481246 40 H 5.115557 7.206354 2.520799 5.645298 6.207334 41 H 4.181409 4.545435 4.920046 10.691827 4.576005 42 H 7.112543 6.226147 8.275211 14.906176 7.111683 43 H 6.703944 6.076808 7.445114 14.691478 6.962964 44 H 3.259703 3.955406 4.079910 10.964892 4.116300 45 H 2.521038 4.186146 2.760448 9.208688 3.749580 46 H 5.635027 6.959867 2.985548 9.629324 6.663132 47 H 6.634281 7.914905 3.468653 10.540209 7.738809 48 H 6.076805 6.932244 4.175790 11.318460 6.976605 11 12 13 14 15 11 C 0.000000 12 C 2.521155 0.000000 13 C 3.380035 1.552337 0.000000 14 C 4.787457 2.541599 1.563885 0.000000 15 C 5.883312 3.914297 2.559921 1.532916 0.000000 16 C 5.445273 2.965574 2.518991 1.503248 2.479216 17 C 7.207059 4.782729 4.811584 3.912247 4.669230 18 C 6.669663 4.379731 4.263792 3.667446 4.342936 19 C 10.374853 8.958908 8.918495 8.913515 9.256488 20 C 7.386500 5.359516 5.275861 4.929710 5.473934 21 C 8.379783 6.405397 6.522748 6.142190 6.763166 22 C 9.259279 7.483808 7.588293 7.339743 7.878743 23 C 9.257105 7.670812 7.619788 7.537239 7.927676 24 C 8.368198 6.824568 6.587603 6.593344 6.867974 25 C 7.390539 5.626310 5.332472 5.231792 5.558235 26 C 3.299829 2.514515 1.523587 2.534755 2.994806 27 C 3.724502 3.582683 2.532714 3.619729 3.661294 28 C 4.385728 4.722850 3.806966 4.766741 4.653837 29 C 4.687423 5.082011 4.350901 5.121839 5.092989 30 C 4.351294 4.392926 3.848366 4.420309 4.634064 31 C 3.660278 3.108423 2.562016 3.123688 3.613522 32 H 3.130637 4.457045 5.211483 6.628371 7.627647 33 H 1.081162 2.855832 3.585831 4.860536 5.904514 34 H 4.398093 2.661982 1.921861 2.469781 3.061753 35 H 4.898863 2.735706 2.167475 1.093486 2.153868 36 H 8.125529 5.740555 5.870872 4.948535 5.668822 37 H 8.625576 6.561981 6.816834 6.309131 7.040271 38 H 10.098972 8.346847 8.551164 8.270999 8.856991 39 H 8.615329 7.279688 6.927770 7.069079 7.210712 40 H 6.837452 5.136210 4.613812 4.607213 4.787371 41 H 4.019358 3.824084 2.724664 3.859941 3.813269 42 H 5.519597 6.130017 5.434767 6.172657 6.057063 43 H 4.996400 5.073732 4.697681 5.095518 5.347219 44 H 2.718739 1.091197 2.188466 2.810005 4.220988 45 H 3.299559 1.091389 2.176348 2.732611 4.175839 46 H 6.069107 4.220248 2.783076 2.168424 1.092507 47 H 6.834486 4.706993 3.511148 2.170121 1.092910 48 H 5.863037 4.236840 2.827247 2.173517 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227523 1.371107 0.000000 19 C 7.735052 6.607101 5.695925 0.000000 20 C 3.594643 2.534330 1.468766 4.227246 0.000000 21 C 4.719452 3.025689 2.501342 3.715871 1.402410 22 C 5.975350 4.403141 3.772226 2.451085 2.423369 23 C 6.322711 5.203263 4.267218 1.428715 2.798531 24 C 5.541154 4.942232 3.762450 2.451145 2.423823 25 C 4.158082 3.762422 2.485261 3.716557 1.401821 26 C 3.860728 6.240619 5.749117 10.280697 6.755609 27 C 4.868225 7.229884 6.544564 10.511665 7.359624 28 C 6.122562 8.522684 7.897241 11.845893 8.739202 29 C 6.573680 8.983943 8.545522 12.897357 9.538571 30 C 5.869204 8.214734 7.958899 12.719267 9.088054 31 C 4.527933 6.853066 6.606897 11.479713 7.760362 32 H 6.768676 7.947570 7.061758 8.905255 7.158191 33 H 5.721200 7.616192 7.214098 11.287978 8.079237 34 H 2.422906 4.170342 3.155125 7.093085 3.768190 35 H 2.118889 4.261915 4.330380 9.796716 5.699568 36 H 3.489508 1.080635 2.215256 6.603794 2.939280 37 H 4.825939 2.737509 2.728297 4.581522 2.162661 38 H 6.862924 5.066076 4.646222 2.674005 3.406727 39 H 6.183352 5.881640 4.632054 2.674490 3.407308 40 H 3.779863 4.033638 2.685894 4.591027 2.151811 41 H 4.884966 7.125629 6.264546 9.745969 6.892762 42 H 7.638029 10.050833 9.622087 13.914768 10.608952 43 H 6.515099 8.776854 8.662126 13.614665 9.866058 44 H 3.376598 5.133072 5.001300 9.872278 6.121665 45 H 2.554308 3.921087 3.532114 8.118678 4.475618 46 H 2.763861 4.791635 4.182462 8.565550 5.078120 47 H 2.689316 4.480351 4.393044 9.430351 5.579086 48 H 3.434346 5.703671 5.399210 10.233809 6.521377 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402045 0.000000 24 C 2.789595 2.427534 1.401040 0.000000 25 C 2.414960 2.789255 2.410056 1.385611 0.000000 26 C 8.029871 9.070001 9.021670 7.912278 6.702319 27 C 8.693061 9.599582 9.351432 8.128424 7.044591 28 C 10.075818 10.982475 10.709910 9.465066 8.405843 29 C 10.838925 11.845231 11.698896 10.508700 9.368124 30 C 10.323027 11.429365 11.445952 10.350428 9.120725 31 C 8.969704 10.099960 10.178069 9.134978 7.873394 32 H 7.941600 8.390412 8.112545 7.340682 6.832279 33 H 9.098857 10.063493 10.119790 9.214861 8.157008 34 H 5.100715 5.995088 5.839830 4.721914 3.527674 35 H 6.800807 8.069978 8.397389 7.540803 6.166284 36 H 2.928262 4.248904 5.272171 5.287132 4.290856 37 H 1.085021 2.132636 3.388488 3.874399 3.403329 38 H 2.146657 1.084617 2.158977 3.409905 3.873846 39 H 3.874344 3.410183 2.158143 1.084757 2.147932 40 H 3.396794 3.873462 3.393687 2.142578 1.084233 41 H 8.243818 9.035685 8.656290 7.381212 6.398706 42 H 11.916206 12.911458 12.736199 11.525423 10.406853 43 H 11.054688 12.213229 12.312764 11.263083 10.000740 44 H 7.088554 8.245608 8.554883 7.776730 6.540900 45 H 5.419336 6.517939 6.812133 6.091103 4.901523 46 H 6.433178 7.420208 7.299564 6.144557 4.914699 47 H 6.774064 7.930469 8.086586 7.124303 5.812829 48 H 7.825962 8.928251 8.927693 7.816131 6.534657 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408656 1.386035 0.000000 29 C 2.827422 2.429401 1.385708 0.000000 30 C 2.444371 2.786220 2.381928 1.390787 0.000000 31 C 1.396025 2.380247 2.723133 2.395692 1.385004 32 H 5.616413 5.599593 6.416993 7.180018 7.193887 33 H 3.148684 3.672772 4.081382 4.071301 3.593910 34 H 3.193316 3.609443 4.993927 5.875535 5.631621 35 H 2.762316 4.039863 4.996960 5.053679 4.100598 36 H 7.294821 8.306145 9.593851 10.024571 9.210685 37 H 8.335447 9.139881 10.509685 11.159186 10.518832 38 H 10.049444 10.624600 12.009709 12.843091 12.381118 39 H 8.133677 8.164699 9.446926 10.583015 10.566816 40 H 5.881040 6.106688 7.445473 8.456813 8.301432 41 H 2.147064 1.082844 2.147933 3.404946 3.868976 42 H 3.911374 3.405938 2.148307 1.084147 2.164108 43 H 3.411640 3.870098 3.379803 2.164101 1.084409 44 H 2.741833 3.991570 4.930149 4.986468 4.051474 45 H 3.459972 4.486540 5.711446 6.135412 5.431571 46 H 3.321329 3.651407 4.732381 5.437894 5.220898 47 H 4.003990 4.723046 5.635132 5.956189 5.402024 48 H 2.662831 3.187501 3.923750 4.232049 3.844428 31 32 33 34 35 31 C 0.000000 32 H 6.461423 0.000000 33 H 3.094411 4.161926 0.000000 34 H 4.431125 5.027017 4.973549 0.000000 35 H 2.829526 7.117552 4.765971 3.474294 0.000000 36 H 7.850995 8.752885 8.539120 5.212961 5.205194 37 H 9.142072 8.404947 9.278491 5.630810 6.814931 38 H 11.035641 9.150806 10.906262 7.019744 8.938908 39 H 9.428891 7.386657 9.488022 5.009904 8.078528 40 H 7.113530 6.460035 7.566232 2.739658 5.624280 41 H 3.368902 5.261987 4.236965 3.170760 4.520416 42 H 3.389607 7.959833 4.838271 6.929737 6.060562 43 H 2.135761 7.983257 4.096257 6.552584 4.572734 44 H 2.806683 5.154062 2.676425 3.641885 2.556695 45 H 4.104510 4.599354 3.786185 2.555142 3.024861 46 H 4.245974 7.406147 6.245631 2.639207 3.062186 47 H 4.424271 8.587403 6.821969 3.870559 2.512222 48 H 3.062376 7.870314 5.725488 3.736779 2.475275 36 37 38 39 40 36 H 0.000000 37 H 2.305365 0.000000 38 H 4.707883 2.456620 0.000000 39 H 6.301713 4.959119 4.305552 0.000000 40 H 4.763554 4.299985 4.958063 2.472559 0.000000 41 H 8.202648 8.801492 10.082470 7.315553 5.415660 42 H 11.087573 12.242311 13.914625 11.558211 9.475381 43 H 9.723645 11.167312 13.133759 11.531681 9.223173 44 H 6.023732 7.103702 9.054972 8.290065 6.096337 45 H 4.826222 5.526102 7.338663 6.660380 4.586975 46 H 5.803036 6.868189 8.444862 6.372408 4.037088 47 H 5.371049 6.958151 8.858589 7.544326 5.157855 48 H 6.700401 8.105694 9.917335 8.081625 5.697211 41 42 43 44 45 41 H 0.000000 42 H 4.290388 0.000000 43 H 4.952933 2.522091 0.000000 44 H 4.477815 5.986456 4.529718 0.000000 45 H 4.562573 7.194422 6.082959 1.772366 0.000000 46 H 3.490498 6.393037 6.056160 4.762083 4.404139 47 H 4.891513 6.870131 5.981895 4.903625 4.822731 48 H 3.550704 5.128925 4.541763 4.411918 4.736217 46 47 48 46 H 0.000000 47 H 1.775437 0.000000 48 H 1.775065 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303218 0.0724289 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597954353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000168 -0.000027 0.000043 Rot= 1.000000 0.000001 -0.000003 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001517 0.000002198 -0.000001377 2 9 -0.000000271 0.000001594 0.000000963 3 9 -0.000000535 0.000000321 0.000000398 4 8 -0.000001191 0.000000592 0.000004788 5 7 0.000000009 0.000002709 0.000003240 6 7 0.000001568 -0.000004456 -0.000006380 7 7 0.000000562 0.000001078 0.000003439 8 7 -0.000000452 0.000000237 0.000001107 9 7 0.000000650 -0.000002550 0.000000096 10 6 0.000002158 0.000002227 0.000003232 11 6 0.000002534 -0.000003854 -0.000004131 12 6 -0.000002509 0.000002626 0.000002683 13 6 -0.000001005 -0.000002969 -0.000000240 14 6 -0.000001195 0.000004178 0.000000331 15 6 0.000000065 -0.000000069 -0.000000934 16 6 0.000002143 -0.000000460 -0.000000312 17 6 0.000000637 -0.000001755 0.000001745 18 6 -0.000000294 0.000001150 -0.000003239 19 6 -0.000001962 -0.000001233 -0.000002745 20 6 -0.000000724 -0.000001043 0.000000995 21 6 -0.000000001 -0.000000545 0.000000998 22 6 -0.000001063 -0.000000961 0.000000498 23 6 0.000000258 -0.000001324 -0.000001180 24 6 0.000000876 -0.000001853 -0.000000638 25 6 0.000000077 -0.000001337 -0.000001149 26 6 -0.000000718 0.000001217 0.000000851 27 6 -0.000001007 0.000001087 0.000000346 28 6 0.000001609 0.000000226 -0.000000207 29 6 -0.000001620 0.000001024 0.000000889 30 6 -0.000000068 0.000001555 -0.000000406 31 6 0.000002631 -0.000000080 0.000001202 32 1 0.000001038 -0.000001121 0.000000368 33 1 0.000000597 -0.000000481 0.000000673 34 1 0.000001278 0.000000938 -0.000004702 35 1 -0.000000440 -0.000000539 0.000000563 36 1 0.000000118 0.000000493 -0.000000090 37 1 0.000000208 -0.000000396 -0.000000439 38 1 -0.000000086 -0.000001121 -0.000000597 39 1 -0.000000684 -0.000001257 -0.000001119 40 1 -0.000000680 -0.000000215 -0.000000482 41 1 0.000000270 -0.000000250 -0.000000493 42 1 -0.000000044 0.000001217 0.000000210 43 1 0.000000453 0.000001353 0.000000841 44 1 0.000000332 -0.000000057 0.000000648 45 1 0.000000440 -0.000000580 -0.000000280 46 1 -0.000001061 0.000000120 -0.000000333 47 1 -0.000000699 0.000001372 0.000000200 48 1 -0.000000687 0.000000994 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006380 RMS 0.000001607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004705 RMS 0.000000780 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.42D-09 DEPred=-2.24D-09 R= 6.35D-01 Trust test= 6.35D-01 RLast= 5.64D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00154 0.00252 0.00332 0.00398 0.00727 Eigenvalues --- 0.00900 0.00970 0.01303 0.01391 0.01635 Eigenvalues --- 0.01803 0.01895 0.02047 0.02076 0.02078 Eigenvalues --- 0.02138 0.02148 0.02182 0.02183 0.02191 Eigenvalues --- 0.02196 0.02210 0.02217 0.02218 0.02236 Eigenvalues --- 0.02244 0.02262 0.02267 0.02286 0.02433 Eigenvalues --- 0.02472 0.02497 0.03136 0.04404 0.04567 Eigenvalues --- 0.04721 0.04960 0.05267 0.05483 0.05581 Eigenvalues --- 0.05611 0.05945 0.06561 0.06747 0.06995 Eigenvalues --- 0.07331 0.08429 0.08586 0.09606 0.12691 Eigenvalues --- 0.15265 0.15597 0.15747 0.15947 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16032 0.16037 0.16189 0.16764 0.18404 Eigenvalues --- 0.18943 0.19678 0.20953 0.22039 0.22224 Eigenvalues --- 0.22868 0.22944 0.23309 0.23404 0.23944 Eigenvalues --- 0.24273 0.24626 0.24729 0.24976 0.24997 Eigenvalues --- 0.25045 0.25178 0.25786 0.25910 0.26984 Eigenvalues --- 0.27787 0.29061 0.29467 0.29790 0.30893 Eigenvalues --- 0.31737 0.33660 0.34280 0.34472 0.34533 Eigenvalues --- 0.34606 0.34686 0.34738 0.34816 0.35327 Eigenvalues --- 0.35419 0.35454 0.35483 0.35494 0.35500 Eigenvalues --- 0.35670 0.35845 0.35966 0.36295 0.36491 Eigenvalues --- 0.40369 0.40436 0.41012 0.41760 0.42427 Eigenvalues --- 0.43001 0.43764 0.45508 0.45996 0.46726 Eigenvalues --- 0.46907 0.46925 0.47297 0.47707 0.47809 Eigenvalues --- 0.48033 0.48202 0.49691 0.51636 0.52428 Eigenvalues --- 0.52669 0.54339 0.54831 0.56943 0.59510 Eigenvalues --- 0.63033 0.68123 1.26557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.26566070D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60690 0.39310 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00001 -0.00001 -0.00000 3.27790 R2 3.23715 0.00000 0.00000 0.00001 0.00001 3.23715 R3 2.55613 0.00000 -0.00000 0.00001 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00001 -0.00000 2.53807 R5 2.65051 -0.00000 0.00001 -0.00001 -0.00000 2.65051 R6 1.84692 -0.00000 0.00001 -0.00002 -0.00001 1.84691 R7 2.54839 -0.00000 0.00000 -0.00001 -0.00000 2.54839 R8 2.54074 -0.00000 -0.00000 0.00001 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 -0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49733 0.00000 0.00000 -0.00000 0.00000 2.49733 R13 2.46495 0.00000 -0.00000 0.00000 0.00000 2.46496 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 -0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 -0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 -0.00001 0.00001 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95531 -0.00000 0.00001 -0.00002 -0.00001 2.95531 R22 2.87916 -0.00000 -0.00001 0.00000 -0.00000 2.87916 R23 2.89679 0.00000 -0.00000 0.00001 0.00000 2.89679 R24 2.84073 -0.00000 -0.00000 0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 -0.00000 0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 -0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 -0.00000 0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 -0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 -0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 0.00000 2.05039 R37 2.64948 0.00000 -0.00000 0.00001 0.00000 2.64948 R38 2.04963 -0.00000 -0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 0.00000 2.64758 R40 2.61843 0.00000 -0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 -0.00000 0.00000 2.63639 R44 2.63811 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 -0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 -0.00000 0.00000 -0.00000 2.62821 R49 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R50 2.61728 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1.85934 A18 1.92937 0.00000 -0.00000 0.00001 0.00000 1.92937 A19 1.91256 -0.00000 0.00001 -0.00001 -0.00001 1.91255 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91706 -0.00000 -0.00000 -0.00000 -0.00000 1.91705 A22 1.92662 0.00000 -0.00001 0.00002 0.00001 1.92663 A23 1.87230 -0.00000 -0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 -0.00000 0.00000 -0.00001 -0.00001 1.91399 A26 1.92613 0.00000 0.00001 -0.00001 -0.00000 1.92613 A27 1.94613 0.00000 -0.00000 0.00001 0.00000 1.94613 A28 1.92705 -0.00000 -0.00001 0.00001 -0.00000 1.92705 A29 1.88484 0.00000 0.00001 -0.00000 0.00001 1.88484 A30 1.91079 0.00000 0.00001 -0.00002 -0.00000 1.91079 A31 1.90309 -0.00000 -0.00000 -0.00000 -0.00000 1.90309 A32 1.89082 0.00000 -0.00000 0.00001 0.00000 1.89082 A33 1.92402 0.00000 0.00001 -0.00000 0.00000 1.92403 A34 1.92595 -0.00000 0.00000 -0.00001 -0.00001 1.92594 A35 1.93082 -0.00000 -0.00001 0.00001 0.00000 1.93082 A36 1.89652 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2.07638 0.00000 -0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 0.00000 -0.00000 0.00000 0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08262 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 -0.00000 0.00000 0.00000 2.11943 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 -0.00000 -0.00000 0.00000 -0.00000 2.05320 A83 2.14728 0.00000 -0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 A85 3.14193 -0.00000 -0.00001 0.00001 -0.00000 3.14192 D1 0.00086 -0.00000 0.00000 -0.00001 -0.00000 0.00085 D2 3.11755 -0.00000 0.00001 -0.00001 0.00000 3.11755 D3 0.00667 0.00000 -0.00001 0.00001 0.00001 0.00668 D4 -3.11308 -0.00000 0.00000 -0.00000 0.00000 -3.11308 D5 1.28026 0.00000 -0.00002 0.00006 0.00004 1.28031 D6 -0.82434 0.00000 -0.00001 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-0.00000 -0.00000 -0.00007 D98 -3.13298 -0.00000 -0.00000 -0.00000 -0.00000 -3.13298 D99 3.13778 -0.00000 -0.00000 -0.00000 -0.00000 3.13778 D100 0.00487 -0.00000 -0.00000 -0.00000 -0.00001 0.00487 D101 -3.12678 -0.00000 0.00000 -0.00001 -0.00001 -3.12679 D102 0.01504 0.00000 0.00001 -0.00001 -0.00000 0.01503 D103 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 D104 -3.14097 -0.00000 0.00000 -0.00000 0.00000 -3.14096 D105 -0.01168 0.00000 -0.00001 0.00001 0.00001 -0.01167 D106 3.12696 0.00000 0.00000 0.00001 0.00001 3.12697 D107 -3.13850 0.00000 -0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00001 -0.00000 0.00000 0.00014 D109 3.14070 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D111 -0.00112 -0.00000 -0.00000 0.00000 -0.00000 -0.00112 D112 3.14069 -0.00000 -0.00001 -0.00000 -0.00001 3.14069 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00037 0.00000 0.00000 0.00000 0.00001 0.00038 D116 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14120 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 0.00000 3.13826 D122 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 -0.00000 0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000567 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-8.268758D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964517 7.976712 6.695582 2 9 0 -1.994329 10.815296 2.800176 3 9 0 2.387419 9.359502 -0.035690 4 8 0 1.081006 8.426290 4.480068 5 7 0 1.111734 11.204374 5.090360 6 7 0 2.122943 10.931823 5.939924 7 7 0 2.690467 12.624055 4.552388 8 7 0 -0.489794 7.380856 6.490488 9 7 0 3.765640 4.212247 11.970156 10 6 0 3.042724 11.807945 5.577987 11 6 0 1.467089 12.210267 4.272079 12 6 0 -0.110315 10.433967 5.116346 13 6 0 -0.055207 9.193683 4.184459 14 6 0 -1.352952 8.342998 4.379182 15 6 0 -1.366367 7.119131 3.456248 16 6 0 -1.476135 7.894294 5.808603 17 6 0 -2.183988 7.277340 8.050615 18 6 0 -0.864737 7.031725 7.769218 19 6 0 2.980456 4.692286 11.259928 20 6 0 0.122830 6.437040 8.679350 21 6 0 -0.115425 6.360080 10.059229 22 6 0 0.815444 5.786419 10.908630 23 6 0 2.015163 5.281961 10.387163 24 6 0 2.268673 5.360018 9.011461 25 6 0 1.328012 5.933043 8.170796 26 6 0 0.069228 9.646548 2.735064 27 6 0 1.185623 9.289123 1.978585 28 6 0 1.300291 9.719489 0.666057 29 6 0 0.336637 10.505363 0.054533 30 6 0 -0.781849 10.868904 0.796905 31 6 0 -0.894629 10.438573 2.108519 32 1 0 4.000378 11.862951 6.078382 33 1 0 0.811871 12.606961 3.509037 34 1 0 0.897434 7.979331 5.329616 35 1 0 -2.211478 8.977574 4.142629 36 1 0 -2.733983 7.069997 8.957415 37 1 0 -1.029324 6.766688 10.479619 38 1 0 0.623701 5.733859 11.974870 39 1 0 3.197041 4.969395 8.608665 40 1 0 1.518850 5.987147 7.104862 41 1 0 1.958417 8.674983 2.423751 42 1 0 0.460270 10.822975 -0.974647 43 1 0 -1.568528 11.481846 0.371017 44 1 0 -0.941613 11.084350 4.839479 45 1 0 -0.251123 10.109699 6.148892 46 1 0 -0.485604 6.498880 3.638224 47 1 0 -2.260940 6.517514 3.635826 48 1 0 -1.365865 7.427503 2.407916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710071 5.418596 0.000000 4 O 4.634315 4.241117 4.792668 0.000000 5 N 5.441540 3.878653 5.595294 2.844495 0.000000 6 N 5.931774 5.179143 6.184666 3.081315 1.348549 7 N 7.626921 5.318756 5.639114 4.496312 2.190276 8 N 2.553696 5.260932 7.401647 2.757197 4.375447 9 N 9.342769 12.683297 13.135222 9.003712 10.161921 10 C 7.212094 5.837250 6.159356 4.060708 2.081058 11 C 6.590560 4.011715 5.246974 3.809304 1.344501 12 C 4.083938 3.009911 5.825514 2.419682 1.444855 13 C 4.031233 2.882024 4.878891 1.402590 2.495052 14 C 2.845525 3.002813 5.874925 2.437472 3.842905 15 C 3.712520 3.806101 5.594980 2.957450 5.049803 16 C 1.734591 4.225093 7.157488 2.930357 4.262577 17 C 1.713028 6.334052 9.519532 4.972834 5.920007 18 C 2.540624 6.346870 8.769928 4.068075 5.337950 19 C 8.183117 11.567504 12.236240 7.969768 9.163131 20 C 3.979653 7.629952 9.466840 4.744385 6.048657 21 C 4.695205 8.721989 10.824424 6.068585 7.047181 22 C 6.069206 9.946429 11.619646 6.954557 7.955771 23 C 6.759191 10.210592 11.198248 6.756717 7.996704 24 C 6.292588 9.301253 9.892468 5.598759 7.132323 25 C 4.977816 7.982350 8.955969 4.460804 6.109238 26 C 5.260956 2.372441 3.624015 2.357491 3.010159 27 C 6.418422 3.621644 2.346608 2.648177 3.654694 28 C 7.588216 4.075510 1.343088 4.033253 4.670642 29 C 7.835510 3.614971 2.350924 4.945906 5.142854 30 C 6.922659 2.342238 3.607737 4.796070 4.704461 31 C 5.602351 1.352645 4.066185 3.684652 3.674686 32 H 7.999596 6.912360 6.800791 4.784138 3.123167 33 H 6.771586 3.404013 5.058995 4.300389 2.134889 34 H 4.096405 4.775255 5.736849 0.977345 3.240998 35 H 2.843652 2.286167 6.225276 3.355328 4.111030 36 H 2.447686 7.244718 10.599364 6.036581 6.843736 37 H 4.419057 8.734776 11.356431 6.572852 7.302143 38 H 6.765839 10.809722 12.669235 7.976864 8.806882 39 H 7.118191 9.739786 9.728998 5.785589 7.456671 40 H 4.922038 7.360962 7.944474 3.609802 5.607442 41 H 6.555258 4.510747 2.588717 2.249475 3.771670 42 H 8.869204 4.502711 2.595630 5.990269 6.111807 43 H 7.364432 2.554683 4.507690 5.765479 5.434427 44 H 4.146645 2.310705 6.150189 3.359383 2.072096 45 H 3.494425 3.840642 6.765630 2.719082 2.043571 46 H 4.204335 4.648658 5.471294 2.622571 5.177051 47 H 3.462136 4.386379 6.569944 3.940149 5.954599 48 H 4.608839 3.467849 4.877599 3.358358 5.253452 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442846 6.431285 0.000000 9 N 9.176865 11.266667 7.627290 0.000000 10 C 1.320828 1.357194 5.736764 9.953745 0.000000 11 C 2.201424 1.321532 5.663386 11.336315 2.085638 12 C 2.431786 3.599850 3.369533 10.035314 3.470243 13 C 3.293497 4.409257 2.965295 10.001532 4.286428 14 C 4.606493 5.891238 2.475555 10.044200 5.724069 15 C 5.734156 6.925577 3.169146 10.357321 6.776934 16 C 4.711389 6.427230 1.304398 8.888105 5.982469 17 C 6.029918 8.036496 2.305430 7.756008 7.345664 18 C 5.242453 7.366249 1.377543 6.858406 6.548436 19 C 8.244367 10.391735 6.482176 1.162486 9.106093 20 C 5.630984 7.867893 2.461141 5.389728 6.854988 21 C 6.548268 8.799757 3.730691 4.829854 7.728821 22 C 7.271367 9.522122 4.875024 3.508349 8.344777 23 C 7.191001 9.402499 5.085690 2.591201 8.171445 24 C 6.364007 8.533902 4.248321 3.508868 7.345996 25 C 5.531411 7.727795 2.867755 4.830973 6.646606 26 C 4.017562 4.363383 4.421433 11.334990 4.647099 27 C 4.389674 4.473342 5.177429 11.500550 4.769589 28 C 5.473589 5.047045 6.526684 12.813676 5.614693 29 C 6.165272 5.500915 7.201877 13.904798 6.287143 30 C 5.906980 5.407512 6.683462 13.777963 6.194183 31 C 4.901907 4.858162 5.358654 12.559343 5.423572 32 H 2.100222 2.150303 6.357723 9.659264 1.081906 33 H 3.230203 2.148952 6.155937 12.279516 3.145741 34 H 3.254467 5.039098 1.905307 8.155629 4.395707 35 H 5.082967 6.123217 3.320564 10.940952 6.138232 36 H 6.899904 8.926168 3.349440 7.712875 8.199941 37 H 6.920547 9.125660 4.072034 5.633698 8.125383 38 H 8.104759 10.336322 5.833602 3.491003 9.146928 39 H 6.620152 8.677778 4.888207 3.492305 7.481617 40 H 5.115841 7.206688 2.520819 5.645301 6.207675 41 H 4.181372 4.545566 4.920046 10.691862 4.576066 42 H 7.112497 6.226217 8.275206 14.906210 7.111698 43 H 6.703895 6.076804 7.445113 14.691509 6.962940 44 H 3.259716 3.955392 4.079932 10.964971 4.116301 45 H 2.521060 4.186140 2.760478 9.208769 3.749587 46 H 5.635008 6.959949 2.985516 9.629270 6.663178 47 H 6.634261 7.914945 3.468632 10.540160 7.738831 48 H 6.076769 6.932297 4.175771 11.318420 6.976624 11 12 13 14 15 11 C 0.000000 12 C 2.521157 0.000000 13 C 3.380065 1.552337 0.000000 14 C 4.787471 2.541595 1.563881 0.000000 15 C 5.883343 3.914297 2.559922 1.532917 0.000000 16 C 5.445282 2.965572 2.518986 1.503247 2.479213 17 C 7.207043 4.782713 4.811574 3.912246 4.669234 18 C 6.669684 4.379741 4.263789 3.667442 4.342923 19 C 10.374987 8.958982 8.918525 8.913517 9.256450 20 C 7.386556 5.359550 5.275872 4.929711 5.473915 21 C 8.379747 6.405364 6.522719 6.142180 6.763163 22 C 9.259280 7.483802 7.588278 7.339736 7.878732 23 C 9.257216 7.670876 7.619812 7.537240 7.927643 24 C 8.368404 6.824695 6.587667 6.593357 6.867925 25 C 7.390729 5.626435 5.332537 5.231806 5.558187 26 C 3.299861 2.514511 1.523587 2.534751 2.994808 27 C 3.724570 3.582689 2.532716 3.619721 3.661285 28 C 4.385794 4.722855 3.806968 4.766731 4.653826 29 C 4.687463 5.082008 4.350900 5.121828 5.092981 30 C 4.351300 4.392914 3.848363 4.420302 4.634066 31 C 3.660274 3.108406 2.562012 3.123684 3.613530 32 H 3.130640 4.457051 5.211497 6.628385 7.627671 33 H 1.081162 2.855831 3.585873 4.860555 5.904556 34 H 4.398148 2.662007 1.921864 2.469781 3.061740 35 H 4.898869 2.735706 2.167477 1.093485 2.153866 36 H 8.125500 5.740535 5.870859 4.948535 5.668829 37 H 8.625438 6.561876 6.816762 6.309106 7.040281 38 H 10.098918 8.346804 8.551128 8.270987 8.856989 39 H 8.615622 7.279866 6.927866 7.069099 7.210649 40 H 6.837730 5.136397 4.613922 4.607234 4.787300 41 H 4.019447 3.824100 2.724670 3.859934 3.813255 42 H 5.519638 6.130015 5.434766 6.172645 6.057053 43 H 4.996384 5.073714 4.697677 5.095510 5.347224 44 H 2.718728 1.091197 2.188467 2.809998 4.220984 45 H 3.299555 1.091388 2.176342 2.732606 4.175835 46 H 6.069162 4.220259 2.783088 2.168428 1.092507 47 H 6.834505 4.706987 3.511145 2.170118 1.092910 48 H 5.863068 4.236841 2.827247 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227520 1.371107 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594644 2.534328 1.468768 4.227242 0.000000 21 C 4.719446 3.025698 2.501345 3.715870 1.402411 22 C 5.975345 4.403145 3.772228 2.451084 2.423368 23 C 6.322710 5.203255 4.267217 1.428715 2.798528 24 C 5.541159 4.942220 3.762451 2.451143 2.423823 25 C 4.158089 3.762409 2.485260 3.716555 1.401822 26 C 3.860722 6.240610 5.749112 10.280723 6.755616 27 C 4.868217 7.229876 6.544559 10.511692 7.359631 28 C 6.122553 8.522675 7.897235 11.845920 8.739208 29 C 6.573670 8.983930 8.545514 12.897384 9.538576 30 C 5.869195 8.214721 7.958892 12.719293 9.088058 31 C 4.527926 6.853053 6.606891 11.479738 7.760367 32 H 6.768693 7.947572 7.061800 8.905453 7.158277 33 H 5.721206 7.616164 7.214112 11.288098 8.079285 34 H 2.422909 4.170346 3.155133 7.093112 3.768208 35 H 2.118889 4.261913 4.330379 9.796724 5.699573 36 H 3.489508 1.080635 2.215256 6.603778 2.939274 37 H 4.825923 2.737530 2.728298 4.581524 2.162659 38 H 6.862918 5.066085 4.646226 2.674006 3.406726 39 H 6.183361 5.881624 4.632054 2.674490 3.407309 40 H 3.779872 4.033615 2.685889 4.591028 2.151811 41 H 4.884961 7.125625 6.264544 9.745998 6.892771 42 H 7.638017 10.050820 9.622078 13.914795 10.608956 43 H 6.515090 8.776838 8.662117 13.614689 9.866060 44 H 3.376592 5.133051 5.001305 9.872349 6.121694 45 H 2.554304 3.921068 3.532124 8.118753 4.475654 46 H 2.763851 4.791629 4.182436 8.565496 5.078087 47 H 2.689312 4.480360 4.393031 9.430303 5.579065 48 H 3.434344 5.703677 5.399197 10.233769 6.521358 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789600 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410055 1.385611 0.000000 26 C 8.029842 9.069985 9.021691 7.912336 6.702376 27 C 8.693034 9.599567 9.351453 8.128482 7.044646 28 C 10.075792 10.982460 10.709930 9.465122 8.405894 29 C 10.838896 11.845215 11.698915 10.508753 9.368173 30 C 10.322997 11.429348 11.445971 10.350481 9.120774 31 C 8.969674 10.099942 10.178088 9.135032 7.873445 32 H 7.941573 8.390432 8.112712 7.340974 6.832536 33 H 9.098815 10.063488 10.119889 9.215049 8.157180 34 H 5.100696 5.995080 5.839854 4.721978 3.527747 35 H 6.800799 8.069975 8.397395 7.540821 6.166302 36 H 2.928280 4.248911 5.272157 5.287109 4.290832 37 H 1.085021 2.132639 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874348 3.410187 2.158145 1.084757 2.147933 40 H 3.396796 3.873465 3.393687 2.142580 1.084234 41 H 8.243794 9.035672 8.656313 7.381273 6.398764 42 H 11.916178 12.911442 12.736218 11.525475 10.406899 43 H 11.054658 12.213210 12.312782 11.263133 10.000786 44 H 7.088520 8.245600 8.554943 7.776847 6.541012 45 H 5.419299 6.517931 6.812199 6.091235 4.901655 46 H 6.433164 7.420184 7.299514 6.144488 4.914630 47 H 6.774077 7.930467 8.086544 7.124229 5.812756 48 H 7.825956 8.928236 8.927658 7.816084 6.534613 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386035 0.000000 29 C 2.827422 2.429401 1.385709 0.000000 30 C 2.444370 2.786220 2.381929 1.390787 0.000000 31 C 1.396023 2.380244 2.723133 2.395691 1.385004 32 H 5.616418 5.599622 6.417021 7.180027 7.193873 33 H 3.148745 3.672877 4.081493 4.071383 3.593946 34 H 3.193312 3.609435 4.993919 5.875528 5.631616 35 H 2.762315 4.039857 4.996951 5.053667 4.100590 36 H 7.294810 8.306136 9.593842 10.024557 9.210670 37 H 8.335379 9.139817 10.509621 11.159120 10.518763 38 H 10.049407 10.624564 12.009674 12.843055 12.381080 39 H 8.133767 8.164792 9.447014 10.583101 10.566900 40 H 5.881135 6.106783 7.445559 8.456893 8.301511 41 H 2.147066 1.082844 2.147931 3.404945 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411639 3.870097 3.379804 2.164102 1.084409 44 H 2.741831 3.991578 4.930156 4.986467 4.051463 45 H 3.459964 4.486541 5.711447 6.135407 5.431559 46 H 3.321348 3.651419 4.732391 5.437906 5.220916 47 H 4.003987 4.723035 5.635117 5.956173 5.402016 48 H 2.662833 3.187483 3.923731 4.232038 3.844434 31 32 33 34 35 31 C 0.000000 32 H 6.461405 0.000000 33 H 3.094431 4.161930 0.000000 34 H 4.431120 5.027068 4.973609 0.000000 35 H 2.829525 7.117562 4.765976 3.474300 0.000000 36 H 7.850981 8.752877 8.539079 5.212965 5.205192 37 H 9.142001 8.404802 9.278351 5.630758 6.814906 38 H 11.035602 9.150753 10.906203 7.019720 8.938899 39 H 9.428975 7.387070 9.488291 5.009997 8.078555 40 H 7.113614 6.460396 7.566486 2.739790 5.624306 41 H 3.368900 5.262041 4.237082 3.170752 4.520412 42 H 3.389606 7.959845 4.838352 6.929730 6.060549 43 H 2.135761 7.983230 4.096261 6.552579 4.572726 44 H 2.806667 5.154064 2.676402 3.641906 2.556690 45 H 4.104494 4.599361 3.786173 2.555164 3.024862 46 H 4.245995 7.406190 6.245701 2.639192 3.062187 47 H 4.424271 8.587425 6.821994 3.870550 2.512208 48 H 3.062392 7.870329 5.725538 3.736759 2.475280 36 37 38 39 40 36 H 0.000000 37 H 2.305420 0.000000 38 H 4.707902 2.456625 0.000000 39 H 6.301683 4.959123 4.305557 0.000000 40 H 4.763518 4.299984 4.958066 2.472563 0.000000 41 H 8.202644 8.801432 10.082438 7.315650 5.415762 42 H 11.087558 12.242245 13.914589 11.558295 9.475457 43 H 9.723627 11.167242 13.133720 11.531761 9.223247 44 H 6.023704 7.103596 9.054930 8.290229 6.096500 45 H 4.826197 5.525985 7.338618 6.660559 4.587169 46 H 5.803032 6.868190 8.444849 6.372321 4.036989 47 H 5.371063 6.958194 8.858607 7.544226 5.157742 48 H 6.700410 8.105697 9.917328 8.081565 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290387 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477831 5.986456 4.529700 0.000000 45 H 4.562582 7.194418 6.082942 1.772367 0.000000 46 H 3.490502 6.393047 6.056180 4.762089 4.404140 47 H 4.891500 6.870112 5.981889 4.903610 4.822723 48 H 3.550677 5.128912 4.541776 4.411918 4.736214 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303216 0.0724280 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9571583347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000013 0.000028 -0.000040 Rot= 1.000000 -0.000001 0.000001 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2575 2527. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1614 1396. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000782 0.000001130 -0.000000350 2 9 -0.000000024 0.000001434 0.000000133 3 9 -0.000000310 0.000000494 0.000000029 4 8 -0.000000625 0.000000557 0.000000406 5 7 0.000002153 -0.000000021 -0.000000917 6 7 -0.000000262 -0.000000281 0.000000875 7 7 0.000001213 -0.000000379 0.000000343 8 7 -0.000000868 0.000000365 0.000000134 9 7 -0.000000013 -0.000002271 -0.000000669 10 6 0.000000909 -0.000001067 0.000000195 11 6 0.000000420 0.000000372 0.000000993 12 6 -0.000000425 0.000000366 0.000001431 13 6 -0.000000669 0.000000024 -0.000000781 14 6 -0.000000784 0.000001111 0.000000094 15 6 -0.000000086 0.000000395 -0.000000418 16 6 0.000001492 0.000000262 0.000000120 17 6 0.000000325 -0.000000354 0.000000569 18 6 -0.000000050 0.000000010 -0.000000845 19 6 -0.000001053 -0.000001459 -0.000001604 20 6 -0.000000342 -0.000000768 0.000000108 21 6 -0.000000123 -0.000000621 -0.000000319 22 6 0.000000124 -0.000001342 -0.000000268 23 6 -0.000000340 -0.000001232 -0.000000965 24 6 0.000000113 -0.000001476 -0.000000260 25 6 -0.000000606 -0.000000728 -0.000000632 26 6 0.000000294 0.000000344 0.000000727 27 6 -0.000000483 0.000000684 0.000000107 28 6 0.000000185 0.000000315 0.000000427 29 6 -0.000000638 0.000001030 0.000000613 30 6 0.000000044 0.000001361 -0.000000031 31 6 0.000000887 0.000000867 0.000000738 32 1 0.000000916 -0.000001095 0.000000197 33 1 0.000000700 -0.000000056 0.000000699 34 1 0.000000066 -0.000000338 -0.000000764 35 1 0.000000010 0.000000082 0.000000645 36 1 0.000000091 0.000000281 0.000000027 37 1 0.000000076 -0.000000527 -0.000000299 38 1 0.000000001 -0.000001235 -0.000000667 39 1 -0.000000751 -0.000001223 -0.000000913 40 1 -0.000000637 -0.000000412 -0.000000622 41 1 -0.000000006 -0.000000071 -0.000000318 42 1 -0.000000098 0.000001173 0.000000356 43 1 0.000000343 0.000001413 0.000000685 44 1 0.000001156 0.000000268 0.000000869 45 1 0.000000880 0.000000100 0.000000408 46 1 -0.000000941 0.000000421 -0.000000347 47 1 -0.000000831 0.000001037 -0.000000066 48 1 -0.000000654 0.000001058 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002271 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001699 RMS 0.000000289 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -7.48D-10 DEPred=-8.27D-10 R= 9.05D-01 Trust test= 9.05D-01 RLast= 3.30D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00166 0.00292 0.00333 0.00426 0.00736 Eigenvalues --- 0.00888 0.00956 0.01255 0.01352 0.01636 Eigenvalues --- 0.01804 0.01896 0.02042 0.02073 0.02078 Eigenvalues --- 0.02138 0.02147 0.02182 0.02183 0.02190 Eigenvalues --- 0.02194 0.02210 0.02218 0.02218 0.02237 Eigenvalues --- 0.02244 0.02261 0.02269 0.02286 0.02421 Eigenvalues --- 0.02481 0.02497 0.03178 0.04529 0.04686 Eigenvalues --- 0.04917 0.05216 0.05460 0.05566 0.05603 Eigenvalues --- 0.05627 0.05921 0.06421 0.06610 0.07021 Eigenvalues --- 0.07376 0.08399 0.08565 0.09725 0.12720 Eigenvalues --- 0.15403 0.15648 0.15780 0.15884 0.15951 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16024 0.16036 0.16212 0.16795 0.18251 Eigenvalues --- 0.18864 0.19530 0.20907 0.22011 0.22074 Eigenvalues --- 0.22471 0.22889 0.23305 0.23382 0.23939 Eigenvalues --- 0.24235 0.24615 0.24741 0.24978 0.24988 Eigenvalues --- 0.25034 0.25126 0.25782 0.25905 0.27036 Eigenvalues --- 0.27771 0.29095 0.29682 0.29933 0.30891 Eigenvalues --- 0.31818 0.33654 0.34459 0.34521 0.34586 Eigenvalues --- 0.34622 0.34640 0.34701 0.34813 0.35328 Eigenvalues --- 0.35419 0.35455 0.35486 0.35493 0.35509 Eigenvalues --- 0.35671 0.35847 0.35970 0.36380 0.36554 Eigenvalues --- 0.40306 0.40447 0.40968 0.41772 0.42431 Eigenvalues --- 0.43020 0.44129 0.45487 0.45847 0.46723 Eigenvalues --- 0.46931 0.46968 0.47433 0.47747 0.47811 Eigenvalues --- 0.48055 0.48244 0.50050 0.51810 0.52307 Eigenvalues --- 0.52475 0.54379 0.54588 0.56850 0.59561 Eigenvalues --- 0.63132 0.68072 1.26373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-9.22762774D-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: 0.99865 0.00135 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23715 0.00000 -0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 -0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 -0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 -0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 -0.00000 0.00000 0.00000 2.49600 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 -0.00000 0.00000 0.00000 2.49733 R13 2.46496 -0.00000 -0.00000 -0.00000 -0.00000 2.46496 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 -0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 -0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 -0.00000 0.00000 0.00000 2.93350 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 -0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 -0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 -0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 -0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 -0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 -0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 -0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 -0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 -0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61861 0.00000 -0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 -0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 0.00000 -0.00000 0.00001 0.00001 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11195 -0.00000 -0.00000 -0.00000 -0.00000 2.11195 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25675 A6 1.78798 -0.00000 -0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 -0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 -0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14584 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 -0.00000 0.00000 0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96622 A16 1.89861 0.00000 -0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 -0.00000 -0.00000 -0.00000 1.85934 A18 1.92937 0.00000 -0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 -0.00000 0.00000 0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00001 -0.00001 1.91705 A22 1.92663 -0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 -0.00000 -0.00001 -0.00001 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92613 0.00000 0.00000 0.00001 0.00001 1.92614 A27 1.94613 0.00000 -0.00000 0.00000 0.00000 1.94614 A28 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88484 0.00000 -0.00000 0.00001 0.00001 1.88485 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90309 -0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 -0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 -0.00000 0.00000 0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 -0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 -0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 -0.00000 0.00000 0.00000 1.98256 A40 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15629 0.00000 -0.00000 0.00000 0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 -0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 -0.00000 -0.00000 0.00000 0.00000 2.24921 A45 1.98996 -0.00000 -0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 -0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 0.00000 -0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 -0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07585 0.00000 -0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.738373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964510 7.976735 6.695599 2 9 0 -1.994327 10.815310 2.800155 3 9 0 2.387440 9.359482 -0.035664 4 8 0 1.081003 8.426305 4.480075 5 7 0 1.111725 11.204396 5.090338 6 7 0 2.122948 10.931864 5.939890 7 7 0 2.690433 12.624092 4.552332 8 7 0 -0.489791 7.380858 6.490498 9 7 0 3.765626 4.212195 11.970149 10 6 0 3.042716 11.807992 5.577931 11 6 0 1.467054 12.210291 4.272047 12 6 0 -0.110317 10.433977 5.116354 13 6 0 -0.055214 9.193692 4.184467 14 6 0 -1.352954 8.343001 4.379192 15 6 0 -1.366365 7.119129 3.456264 16 6 0 -1.476130 7.894302 5.808615 17 6 0 -2.183981 7.277355 8.050630 18 6 0 -0.864734 7.031728 7.769228 19 6 0 2.980444 4.692242 11.259923 20 6 0 0.122829 6.437031 8.679358 21 6 0 -0.115430 6.360054 10.059236 22 6 0 0.815436 5.786381 10.908633 23 6 0 2.015157 5.281929 10.387162 24 6 0 2.268673 5.360004 9.011463 25 6 0 1.328014 5.933041 8.170802 26 6 0 0.069229 9.646554 2.735071 27 6 0 1.185627 9.289120 1.978601 28 6 0 1.300308 9.719478 0.666072 29 6 0 0.336661 10.505351 0.054536 30 6 0 -0.781828 10.868902 0.796897 31 6 0 -0.894619 10.438579 2.108514 32 1 0 4.000377 11.863011 6.078309 33 1 0 0.811818 12.606970 3.509013 34 1 0 0.897434 7.979331 5.329614 35 1 0 -2.211486 8.977567 4.142640 36 1 0 -2.733975 7.070020 8.957433 37 1 0 -1.029330 6.766657 10.479628 38 1 0 0.623690 5.733807 11.974870 39 1 0 3.197042 4.969387 8.608664 40 1 0 1.518855 5.987162 7.104869 41 1 0 1.958416 8.674978 2.423774 42 1 0 0.460302 10.822957 -0.974645 43 1 0 -1.568502 11.481844 0.370999 44 1 0 -0.941627 11.084352 4.839508 45 1 0 -0.251094 10.109708 6.148904 46 1 0 -0.485604 6.498877 3.638245 47 1 0 -2.260939 6.517515 3.635842 48 1 0 -1.365860 7.427497 2.407930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916629 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634310 4.241124 4.792650 0.000000 5 N 5.441539 3.878645 5.595270 2.844495 0.000000 6 N 5.931788 5.179138 6.184624 3.081320 1.348549 7 N 7.626919 5.318721 5.639077 4.496321 2.190276 8 N 2.553697 5.260962 7.401635 2.757201 4.375471 9 N 9.342771 12.683334 13.135201 9.003729 10.161981 10 C 7.212106 5.837230 6.159305 4.060716 2.081057 11 C 6.590550 4.011682 5.246961 3.809312 1.344501 12 C 4.083928 3.009931 5.825514 2.419678 1.444856 13 C 4.031225 2.882034 4.878887 1.402589 2.495050 14 C 2.845523 3.002837 5.874924 2.437471 3.842909 15 C 3.712525 3.806122 5.594979 2.957450 5.049805 16 C 1.734591 4.225121 7.157480 2.930355 4.262586 17 C 1.713029 6.334081 9.519522 4.972834 5.920022 18 C 2.540625 6.346901 8.769915 4.068079 5.337977 19 C 8.183119 11.567540 12.236220 7.969784 9.163189 20 C 3.979654 7.629987 9.466825 4.744395 6.048698 21 C 4.695207 8.722031 10.824414 6.068599 7.047234 22 C 6.069208 9.946471 11.619633 6.954573 7.955829 23 C 6.759193 10.210628 11.198229 6.756732 7.996758 24 C 6.292591 9.301283 9.892443 5.598771 7.132367 25 C 4.977818 7.982377 8.955946 4.460813 6.109274 26 C 5.260955 2.372444 3.624015 2.357484 3.010142 27 C 6.418416 3.621645 2.346607 2.648163 3.654675 28 C 7.588216 4.075510 1.343088 4.033238 4.670618 29 C 7.835518 3.614969 2.350925 4.945894 5.142829 30 C 6.922674 2.342236 3.607737 4.796063 4.704438 31 C 5.602363 1.352646 4.066185 3.684648 3.674666 32 H 7.999614 6.912340 6.800727 4.784145 3.123166 33 H 6.771563 3.403965 5.059002 4.300394 2.134889 34 H 4.096404 4.775271 5.736823 0.977344 3.241020 35 H 2.843643 2.286203 6.225287 3.355330 4.111038 36 H 2.447687 7.244746 10.599354 6.036580 6.843749 37 H 4.419059 8.734822 11.356426 6.572867 7.302198 38 H 6.765841 10.809768 12.669225 7.976882 8.806946 39 H 7.118193 9.739810 9.728967 5.785599 7.456708 40 H 4.922038 7.360980 7.944444 3.609803 5.607461 41 H 6.555245 4.510750 2.588714 2.249459 3.771658 42 H 8.869214 4.502708 2.595632 5.990257 6.111781 43 H 7.364454 2.554681 4.507690 5.765475 5.434405 44 H 4.146614 2.310740 6.150216 3.359381 2.072097 45 H 3.494435 3.840684 6.765617 2.719066 2.043570 46 H 4.204337 4.648681 5.471293 2.622578 5.177059 47 H 3.462145 4.386399 6.569943 3.940151 5.954601 48 H 4.608844 3.467865 4.877599 3.358354 5.253447 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442885 6.431316 0.000000 9 N 9.176948 11.266768 7.627292 0.000000 10 C 1.320828 1.357194 5.736803 9.953853 0.000000 11 C 2.201424 1.321532 5.663408 11.336390 2.085638 12 C 2.431784 3.599851 3.369541 10.035338 3.470243 13 C 3.293500 4.409257 2.965301 10.001549 4.286429 14 C 4.606504 5.891239 2.475556 10.044204 5.724076 15 C 5.734165 6.925575 3.169142 10.357309 6.776939 16 C 4.711410 6.427240 1.304398 8.888106 5.982487 17 C 6.029951 8.036517 2.305430 7.756008 7.345698 18 C 5.242498 7.366286 1.377543 6.858406 6.548484 19 C 8.244449 10.391831 6.482176 1.162487 9.106197 20 C 5.631046 7.867951 2.461142 5.389728 6.855057 21 C 6.548344 8.799832 3.730695 4.829853 7.728908 22 C 7.271450 9.522209 4.875027 3.508348 8.344876 23 C 7.191079 9.402585 5.085692 2.591201 8.171541 24 C 6.364073 8.533974 4.248322 3.508869 7.346076 25 C 5.531467 7.727851 2.867754 4.830973 6.646671 26 C 4.017543 4.363357 4.421438 11.335002 4.647074 27 C 4.389645 4.473318 5.177423 11.500548 4.769557 28 C 5.473552 5.047004 6.526679 12.813669 5.614645 29 C 6.165235 5.500862 7.201881 13.904800 6.287090 30 C 5.906950 5.407456 6.683474 13.777977 6.194135 31 C 4.901886 4.858119 5.358669 12.559363 5.423537 32 H 2.100222 2.150303 6.357767 9.659393 1.081906 33 H 3.230202 2.148954 6.155948 12.279579 3.145742 34 H 3.254500 5.039129 1.905312 8.155645 4.395741 35 H 5.082982 6.123218 3.320564 10.940957 6.138241 36 H 6.899935 8.926188 3.349440 7.712875 8.199974 37 H 6.920624 9.125734 4.072040 5.633696 8.125469 38 H 8.104848 10.336418 5.833606 3.491001 9.147035 39 H 6.620209 8.677845 4.888206 3.492307 7.481690 40 H 5.115876 7.206725 2.520814 5.645302 6.207718 41 H 4.181349 4.545560 4.920032 10.691853 4.576046 42 H 7.112457 6.226159 8.275209 14.906208 7.111639 43 H 6.703866 6.076743 7.445130 14.691528 6.962890 44 H 3.259711 3.955393 4.079926 10.964981 4.116299 45 H 2.521053 4.186138 2.760487 9.208778 3.749582 46 H 5.635023 6.959959 2.985507 9.629252 6.663192 47 H 6.634273 7.914943 3.468629 10.540146 7.738838 48 H 6.076768 6.932285 4.175767 11.318407 6.976617 11 12 13 14 15 11 C 0.000000 12 C 2.521159 0.000000 13 C 3.380064 1.552339 0.000000 14 C 4.787469 2.541601 1.563881 0.000000 15 C 5.883340 3.914303 2.559924 1.532919 0.000000 16 C 5.445285 2.965573 2.518983 1.503247 2.479213 17 C 7.207052 4.782711 4.811572 3.912245 4.669233 18 C 6.669709 4.379747 4.263793 3.667443 4.342918 19 C 10.375058 8.959005 8.918541 8.913520 9.256438 20 C 7.386599 5.359564 5.275882 4.929714 5.473909 21 C 8.379802 6.405386 6.522734 6.142186 6.763156 22 C 9.259346 7.483826 7.588294 7.339742 7.878723 23 C 9.257280 7.670897 7.619827 7.537243 7.927632 24 C 8.368457 6.824710 6.587678 6.593359 6.867915 25 C 7.390770 5.626444 5.332545 5.231807 5.558180 26 C 3.299843 2.514514 1.523587 2.534756 2.994816 27 C 3.724558 3.582689 2.532713 3.619720 3.661286 28 C 4.385774 4.722857 3.806966 4.766734 4.653830 29 C 4.687431 5.082016 4.350901 5.121836 5.092990 30 C 4.351260 4.392926 3.848366 4.420317 4.634081 31 C 3.660238 3.108417 2.562016 3.123700 3.613547 32 H 3.130640 4.457050 5.211498 6.628395 7.627677 33 H 1.081162 2.855832 3.585868 4.860544 5.904546 34 H 4.398174 2.662015 1.921867 2.469777 3.061727 35 H 4.898868 2.735719 2.167480 1.093485 2.153865 36 H 8.125507 5.740529 5.870856 4.948533 5.668830 37 H 8.625494 6.561900 6.816778 6.309113 7.040275 38 H 10.098989 8.346832 8.551147 8.270994 8.856980 39 H 8.615671 7.279876 6.927875 7.069099 7.210638 40 H 6.837755 5.136396 4.613923 4.607231 4.787293 41 H 4.019452 3.824098 2.724667 3.859928 3.813249 42 H 5.519604 6.130023 5.434767 6.172654 6.057062 43 H 4.996340 5.073728 4.697682 5.095528 5.347242 44 H 2.718731 1.091196 2.188470 2.809997 4.220990 45 H 3.299556 1.091388 2.176343 2.732623 4.175848 46 H 6.069170 4.220268 2.783097 2.168431 1.092507 47 H 6.834500 4.706991 3.511145 2.170117 1.092909 48 H 5.863058 4.236847 2.827246 2.173520 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227520 1.371107 0.000000 19 C 7.735051 6.607092 5.695924 0.000000 20 C 3.594646 2.534328 1.468769 4.227242 0.000000 21 C 4.719450 3.025697 2.501348 3.715869 1.402411 22 C 5.975348 4.403144 3.772230 2.451083 2.423368 23 C 6.322711 5.203255 4.267218 1.428714 2.798528 24 C 5.541160 4.942222 3.762452 2.451143 2.423824 25 C 4.158089 3.762410 2.485260 3.716554 1.401822 26 C 3.860724 6.240611 5.749116 10.280734 6.755624 27 C 4.868211 7.229869 6.544552 10.511689 7.359626 28 C 6.122551 8.522672 7.897230 11.845913 8.739203 29 C 6.573676 8.983937 8.545518 12.897385 9.538580 30 C 5.869209 8.214736 7.958906 12.719306 9.088073 31 C 4.527941 6.853068 6.606907 11.479757 7.760386 32 H 6.768716 7.947615 7.061855 8.905578 7.158358 33 H 5.721199 7.616161 7.214124 11.288157 8.079315 34 H 2.422907 4.170350 3.155139 7.093128 3.768220 35 H 2.118887 4.261909 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939274 37 H 4.825928 2.737528 2.728300 4.581523 2.162660 38 H 6.862921 5.066085 4.646228 2.674005 3.406727 39 H 6.183360 5.881626 4.632054 2.674491 3.407310 40 H 3.779868 4.033616 2.685887 4.591028 2.151810 41 H 4.884948 7.125610 6.264529 9.745987 6.892759 42 H 7.638024 10.050827 9.622082 13.914793 10.608959 43 H 6.515110 8.776860 8.662137 13.614708 9.866081 44 H 3.376578 5.133028 5.001293 9.872358 6.121692 45 H 2.554317 3.921076 3.532133 8.118763 4.475664 46 H 2.763849 4.791624 4.182427 8.565477 5.078074 47 H 2.689314 4.480361 4.393027 9.430289 5.579058 48 H 3.434345 5.703677 5.399192 10.233756 6.521351 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410247 1.402047 0.000000 24 C 2.789601 2.427540 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029856 9.069998 9.021701 7.912342 6.702380 27 C 8.693035 9.599567 9.351449 8.128474 7.044636 28 C 10.075792 10.982459 10.709923 9.465109 8.405882 29 C 10.838907 11.845223 11.698916 10.508749 9.368169 30 C 10.323020 11.429369 11.445985 10.350488 9.120781 31 C 8.969699 10.099967 10.178107 9.135045 7.873457 32 H 7.941674 8.390549 8.112826 7.341069 6.832613 33 H 9.098856 10.063539 10.119940 9.215091 8.157210 34 H 5.100713 5.995098 5.839869 4.721989 3.527755 35 H 6.800804 8.069980 8.397398 7.540823 6.166303 36 H 2.928276 4.248909 5.272158 5.287112 4.290835 37 H 1.085021 2.132639 3.388491 3.874404 3.403332 38 H 2.146657 1.084617 2.158980 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396796 3.873464 3.393687 2.142581 1.084234 41 H 8.243786 9.035664 8.656301 7.381257 6.398747 42 H 11.916187 12.911449 12.736217 11.525468 10.406893 43 H 11.054686 12.213238 12.312801 11.263145 10.000798 44 H 7.088523 8.245607 8.554949 7.776850 6.541009 45 H 5.419319 6.517949 6.812208 6.091236 4.901654 46 H 6.433151 7.420168 7.299496 6.144472 4.914617 47 H 6.774069 7.930456 8.086532 7.124221 5.812750 48 H 7.825950 8.928228 8.927646 7.816073 6.534604 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408658 1.386035 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786219 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616391 5.599584 6.416964 7.179965 7.193820 33 H 3.148729 3.672877 4.081489 4.071362 3.593906 34 H 3.193307 3.609417 4.993901 5.875516 5.631613 35 H 2.762328 4.039865 4.996965 5.053689 4.100618 36 H 7.294811 8.306129 9.593838 10.024563 9.210685 37 H 8.335395 9.139821 10.509627 11.159136 10.518790 38 H 10.049423 10.624567 12.009676 12.843068 12.381105 39 H 8.133769 8.164779 9.446996 10.583090 10.566901 40 H 5.881131 6.106767 7.445540 8.456880 8.301509 41 H 2.147067 1.082845 2.147930 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741851 3.991598 4.930185 4.986503 4.051500 45 H 3.459968 4.486531 5.711443 6.135414 5.431577 46 H 3.321360 3.651423 4.732396 5.437916 5.220932 47 H 4.003992 4.723035 5.635120 5.956183 5.402032 48 H 2.662839 3.187484 3.923735 4.232048 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461368 0.000000 33 H 3.094390 4.161930 0.000000 34 H 4.431122 5.027103 4.973627 0.000000 35 H 2.829552 7.117573 4.765965 3.474300 0.000000 36 H 7.850994 8.752920 8.539072 5.212969 5.205185 37 H 9.142030 8.404902 9.278392 5.630776 6.814912 38 H 11.035630 9.150879 10.906260 7.019740 8.938905 39 H 9.428982 7.387158 9.488331 5.010003 8.078555 40 H 7.113617 6.460447 7.566502 2.739788 5.624302 41 H 3.368901 5.262014 4.237098 3.170728 4.520415 42 H 3.389606 7.959775 4.838333 6.929717 6.060572 43 H 2.135761 7.983175 4.096213 6.552579 4.572757 44 H 2.806699 5.154061 2.676407 3.641909 2.556698 45 H 4.104514 4.599354 3.786176 2.555163 3.024892 46 H 4.246013 7.406205 6.245704 2.639180 3.062187 47 H 4.424286 8.587436 6.821979 3.870541 2.512200 48 H 3.062407 7.870322 5.725523 3.736744 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305411 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301687 4.959124 4.305557 0.000000 40 H 4.763522 4.299984 4.958066 2.472564 0.000000 41 H 8.202629 8.801426 10.082432 7.315631 5.415739 42 H 11.087566 12.242261 13.914600 11.558280 9.475442 43 H 9.723649 11.167277 13.133753 11.531766 9.223249 44 H 6.023676 7.103600 9.054940 8.290230 6.096490 45 H 4.826203 5.526012 7.338640 6.660553 4.587154 46 H 5.803028 6.868178 8.444832 6.372306 4.036978 47 H 5.371067 6.958186 8.858594 7.544218 5.157739 48 H 6.700411 8.105693 9.917320 8.081551 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477847 5.986494 4.529739 0.000000 45 H 4.562563 7.194426 6.082968 1.772367 0.000000 46 H 3.490500 6.393056 6.056198 4.762098 4.404147 47 H 4.891494 6.870122 5.981908 4.903610 4.822739 48 H 3.550672 5.128921 4.541793 4.411931 4.736227 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303218 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9557888510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000024 0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 12. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 12. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2121 319. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 0.000000640 0.000000260 2 9 0.000000724 0.000000925 0.000000978 3 9 -0.000000217 0.000000462 -0.000000170 4 8 0.000000162 -0.000000239 0.000000012 5 7 0.000000746 0.000000318 0.000000205 6 7 0.000000609 -0.000000412 0.000000306 7 7 0.000001056 -0.000000140 0.000000716 8 7 -0.000000703 0.000000002 -0.000000405 9 7 -0.000000556 -0.000002075 -0.000001180 10 6 0.000000866 -0.000001011 0.000000270 11 6 0.000000841 -0.000000566 0.000000659 12 6 0.000000157 -0.000000219 0.000000344 13 6 -0.000000147 0.000000770 -0.000000428 14 6 0.000000053 0.000000661 0.000000041 15 6 -0.000000243 0.000000824 -0.000000093 16 6 0.000000771 0.000000371 0.000000402 17 6 0.000000035 0.000000095 0.000000011 18 6 -0.000000075 -0.000000027 0.000000009 19 6 -0.000000139 -0.000001747 -0.000000786 20 6 -0.000000102 -0.000000532 -0.000000233 21 6 -0.000000147 -0.000000662 -0.000000794 22 6 0.000000260 -0.000001280 -0.000000642 23 6 -0.000000636 -0.000001210 -0.000000808 24 6 -0.000000447 -0.000001194 -0.000000568 25 6 -0.000000752 -0.000000624 -0.000000468 26 6 -0.000000516 0.000000612 0.000000227 27 6 0.000000047 0.000000498 -0.000000278 28 6 -0.000000458 0.000000552 0.000000536 29 6 0.000000042 0.000001088 0.000000250 30 6 0.000000275 0.000001137 0.000000262 31 6 -0.000000134 0.000000680 0.000000854 32 1 0.000000926 -0.000000983 0.000000210 33 1 0.000000813 0.000000227 0.000000632 34 1 -0.000000395 -0.000000406 0.000000411 35 1 -0.000000044 0.000000955 0.000000237 36 1 0.000000047 0.000000158 0.000000075 37 1 0.000000024 -0.000000525 -0.000000213 38 1 0.000000016 -0.000001262 -0.000000586 39 1 -0.000000676 -0.000001297 -0.000000868 40 1 -0.000000576 -0.000000575 -0.000000649 41 1 -0.000000326 0.000000201 -0.000000307 42 1 -0.000000084 0.000001134 0.000000406 43 1 0.000000235 0.000001410 0.000000735 44 1 0.000000511 0.000000632 0.000000423 45 1 0.000000657 -0.000000017 0.000000369 46 1 -0.000000812 0.000000571 -0.000000319 47 1 -0.000000853 0.000000967 -0.000000079 48 1 -0.000000589 0.000001115 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001307 RMS 0.000000194 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -5.18D-11 DEPred=-8.74D-11 R= 5.93D-01 Trust test= 5.93D-01 RLast= 1.11D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00183 0.00289 0.00332 0.00438 0.00735 Eigenvalues --- 0.00812 0.00957 0.01185 0.01340 0.01632 Eigenvalues --- 0.01804 0.01898 0.02046 0.02073 0.02079 Eigenvalues --- 0.02139 0.02147 0.02180 0.02183 0.02187 Eigenvalues --- 0.02194 0.02210 0.02218 0.02220 0.02237 Eigenvalues --- 0.02244 0.02261 0.02267 0.02295 0.02427 Eigenvalues --- 0.02494 0.02509 0.03229 0.04561 0.04690 Eigenvalues --- 0.04934 0.05190 0.05462 0.05552 0.05621 Eigenvalues --- 0.05732 0.05917 0.06604 0.06846 0.07277 Eigenvalues --- 0.07404 0.08560 0.08634 0.09735 0.12723 Eigenvalues --- 0.15142 0.15587 0.15726 0.15821 0.15953 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16017 0.16041 0.16167 0.16769 0.18067 Eigenvalues --- 0.19114 0.19559 0.20670 0.21995 0.22171 Eigenvalues --- 0.22418 0.22917 0.23306 0.23375 0.23938 Eigenvalues --- 0.24440 0.24575 0.24838 0.24985 0.24994 Eigenvalues --- 0.25096 0.25202 0.25776 0.26017 0.27081 Eigenvalues --- 0.27766 0.29387 0.29792 0.30609 0.31432 Eigenvalues --- 0.33190 0.33620 0.34472 0.34526 0.34580 Eigenvalues --- 0.34656 0.34708 0.34806 0.35325 0.35419 Eigenvalues --- 0.35429 0.35468 0.35486 0.35501 0.35588 Eigenvalues --- 0.35828 0.35958 0.36089 0.36491 0.36590 Eigenvalues --- 0.40303 0.40525 0.41041 0.41835 0.42436 Eigenvalues --- 0.43011 0.44263 0.45501 0.46243 0.46761 Eigenvalues --- 0.46925 0.46953 0.47576 0.47711 0.48004 Eigenvalues --- 0.48079 0.49081 0.50555 0.51865 0.52342 Eigenvalues --- 0.52817 0.54457 0.54638 0.56962 0.59584 Eigenvalues --- 0.63483 0.68177 1.26385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.75212063D-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= 1.82790349D-03 Quartic linear search produced a step of -0.28151. Iteration 1 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 -0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 -0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 -0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 -0.00000 0.00000 2.54839 R8 2.54074 -0.00000 -0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 -0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 -0.00000 0.00000 0.00000 2.49733 R13 2.46496 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 0.00000 2.60318 R15 2.19678 -0.00000 -0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 -0.00000 0.00000 0.00000 2.93350 R19 2.06206 0.00000 0.00000 -0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 -0.00000 0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 -0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 0.00000 2.04210 R31 2.77557 -0.00000 -0.00000 0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 0.00000 2.69988 R33 2.65017 -0.00000 -0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 -0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 -0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 -0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 -0.00000 0.00000 0.00000 2.63639 R44 2.63810 -0.00000 -0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 -0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R50 2.61728 0.00000 -0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 -0.00000 0.00000 -0.00000 1.85590 A3 1.91393 -0.00000 -0.00000 0.00000 0.00000 1.91393 A4 2.11195 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 -0.00000 0.00000 0.00000 2.25675 A6 1.78798 0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 -0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 -0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 -0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 0.00000 0.00000 2.20910 A15 1.96622 0.00000 0.00000 -0.00000 0.00000 1.96622 A16 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 -0.00000 -0.00000 0.00000 0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.061598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964509 7.976722 6.695588 2 9 0 -1.994328 10.815308 2.800165 3 9 0 2.387427 9.359498 -0.035679 4 8 0 1.081004 8.426302 4.480069 5 7 0 1.111727 11.204384 5.090348 6 7 0 2.122935 10.931851 5.939917 7 7 0 2.690452 12.624070 4.552362 8 7 0 -0.489788 7.380854 6.490492 9 7 0 3.765629 4.212218 11.970159 10 6 0 3.042713 11.807972 5.577970 11 6 0 1.467076 12.210272 4.272058 12 6 0 -0.110319 10.433972 5.116349 13 6 0 -0.055213 9.193689 4.184460 14 6 0 -1.352951 8.342996 4.379185 15 6 0 -1.366362 7.119126 3.456253 16 6 0 -1.476127 7.894295 5.808607 17 6 0 -2.183981 7.277346 8.050622 18 6 0 -0.864732 7.031726 7.769223 19 6 0 2.980448 4.692261 11.259930 20 6 0 0.122832 6.437035 8.679356 21 6 0 -0.115420 6.360080 10.059236 22 6 0 0.815446 5.786413 10.908636 23 6 0 2.015160 5.281943 10.387165 24 6 0 2.268668 5.359995 9.011464 25 6 0 1.328009 5.933027 8.170800 26 6 0 0.069226 9.646553 2.735065 27 6 0 1.185622 9.289124 1.978589 28 6 0 1.300297 9.719488 0.666062 29 6 0 0.336647 10.505364 0.054533 30 6 0 -0.781840 10.868910 0.796900 31 6 0 -0.894625 10.438580 2.108515 32 1 0 4.000365 11.862989 6.078365 33 1 0 0.811854 12.606952 3.509011 34 1 0 0.897433 7.979329 5.329609 35 1 0 -2.211484 8.977561 4.142634 36 1 0 -2.733975 7.070009 8.957424 37 1 0 -1.029314 6.766698 10.479627 38 1 0 0.623707 5.733857 11.974875 39 1 0 3.197032 4.969364 8.608665 40 1 0 1.518844 5.987132 7.104865 41 1 0 1.958414 8.674981 2.423755 42 1 0 0.460284 10.822975 -0.974647 43 1 0 -1.568516 11.481854 0.371009 44 1 0 -0.941623 11.084352 4.839495 45 1 0 -0.251109 10.109703 6.148897 46 1 0 -0.485601 6.498872 3.638233 47 1 0 -2.260937 6.517512 3.635829 48 1 0 -1.365856 7.427497 2.407921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916619 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634309 4.241120 4.792659 0.000000 5 N 5.441535 3.878647 5.595281 2.844491 0.000000 6 N 5.931771 5.179139 6.184659 3.081323 1.348549 7 N 7.626916 5.318738 5.639093 4.496310 2.190275 8 N 2.553697 5.260954 7.401643 2.757199 4.375459 9 N 9.342770 12.683324 13.135223 9.003730 10.161958 10 C 7.212092 5.837240 6.159342 4.060712 2.081057 11 C 6.590553 4.011697 5.246957 3.809298 1.344501 12 C 4.083929 3.009920 5.825515 2.419678 1.444856 13 C 4.031225 2.882029 4.878889 1.402589 2.495051 14 C 2.845522 3.002832 5.874924 2.437469 3.842907 15 C 3.712524 3.806121 5.594979 2.957450 5.049804 16 C 1.734592 4.225113 7.157483 2.930352 4.262579 17 C 1.713029 6.334070 9.519527 4.972833 5.920012 18 C 2.540625 6.346891 8.769924 4.068078 5.337962 19 C 8.183118 11.567529 12.236240 7.969784 9.163166 20 C 3.979654 7.629976 9.466838 4.744395 6.048679 21 C 4.695207 8.722011 10.824420 6.068592 7.047200 22 C 6.069208 9.946453 11.619643 6.954567 7.955795 23 C 6.759192 10.210617 11.198247 6.756731 7.996735 24 C 6.292589 9.301280 9.892468 5.598778 7.132359 25 C 4.977816 7.982375 8.955969 4.460821 6.109269 26 C 5.260953 2.372442 3.624015 2.357488 3.010150 27 C 6.418416 3.621645 2.346607 2.648171 3.654685 28 C 7.588214 4.075509 1.343088 4.033246 4.670630 29 C 7.835513 3.614969 2.350925 4.945901 5.142841 30 C 6.922667 2.342236 3.607737 4.796067 4.704448 31 C 5.602357 1.352646 4.066185 3.684650 3.674674 32 H 7.999595 6.912350 6.800778 4.784145 3.123166 33 H 6.771575 3.403985 5.058974 4.300376 2.134888 34 H 4.096401 4.775265 5.736835 0.977344 3.241011 35 H 2.843642 2.286197 6.225284 3.355328 4.111038 36 H 2.447688 7.244735 10.599359 6.036580 6.843739 37 H 4.419059 8.734794 11.356425 6.572854 7.302153 38 H 6.765842 10.809744 12.669231 7.976872 8.806904 39 H 7.118191 9.739813 9.728999 5.785611 7.456710 40 H 4.922035 7.360986 7.944474 3.609821 5.607472 41 H 6.555249 4.510749 2.588713 2.249471 3.771668 42 H 8.869209 4.502709 2.595632 5.990265 6.111793 43 H 7.364445 2.554682 4.507690 5.765478 5.434414 44 H 4.146627 2.310723 6.150205 3.359381 2.072096 45 H 3.494427 3.840664 6.765624 2.719072 2.043569 46 H 4.204336 4.648681 5.471299 2.622580 5.177059 47 H 3.462142 4.386396 6.569943 3.940151 5.954600 48 H 4.608842 3.467867 4.877596 3.358353 5.253447 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442863 6.431297 0.000000 9 N 9.176912 11.266720 7.627291 0.000000 10 C 1.320828 1.357194 5.736779 9.953802 0.000000 11 C 2.201424 1.321532 5.663396 11.336357 2.085638 12 C 2.431784 3.599851 3.369540 10.035333 3.470242 13 C 3.293503 4.409256 2.965301 10.001550 4.286431 14 C 4.606500 5.891239 2.475557 10.044206 5.724073 15 C 5.734165 6.925575 3.169146 10.357318 6.776939 16 C 4.711394 6.427231 1.304398 8.888105 5.982473 17 C 6.029925 8.036503 2.305430 7.756006 7.345673 18 C 5.242469 7.366263 1.377543 6.858406 6.548453 19 C 8.244412 10.391783 6.482176 1.162487 9.106145 20 C 5.631013 7.867919 2.461142 5.389728 6.855018 21 C 6.548290 8.799781 3.730692 4.829853 7.728847 22 C 7.271397 9.522154 4.875025 3.508347 8.344812 23 C 7.191042 9.402541 5.085691 2.591201 8.171492 24 C 6.364056 8.533948 4.248323 3.508869 7.346048 25 C 5.531453 7.727832 2.867756 4.830973 6.646650 26 C 4.017560 4.363370 4.421439 11.335006 4.647093 27 C 4.389673 4.473330 5.177428 11.500560 4.769583 28 C 5.473583 5.047024 6.526684 12.813684 5.614679 29 C 6.165263 5.500889 7.201883 13.904810 6.287125 30 C 5.906971 5.407484 6.683474 13.777980 6.194165 31 C 4.901900 4.858140 5.358666 12.559362 5.423558 32 H 2.100222 2.150303 6.357740 9.659329 1.081906 33 H 3.230202 2.148954 6.155941 12.279551 3.145742 34 H 3.254492 5.039112 1.905309 8.155647 4.395727 35 H 5.082978 6.123224 3.320565 10.940956 6.138241 36 H 6.899908 8.926173 3.349440 7.712872 8.199946 37 H 6.920558 9.125674 4.072035 5.633697 8.125397 38 H 8.104785 10.336352 5.833603 3.491000 9.146959 39 H 6.620207 8.677830 4.888208 3.492308 7.481676 40 H 5.115884 7.206725 2.520817 5.645303 6.207718 41 H 4.181378 4.545564 4.920041 10.691871 4.576069 42 H 7.112487 6.226188 8.275212 14.906221 7.111677 43 H 6.703884 6.076773 7.445128 14.691528 6.962918 44 H 3.259709 3.955394 4.079933 10.964982 4.116298 45 H 2.521048 4.186137 2.760484 9.208778 3.749578 46 H 5.635025 6.959956 2.985513 9.629264 6.663192 47 H 6.634270 7.914943 3.468635 10.540158 7.738836 48 H 6.076772 6.932289 4.175770 11.318416 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552339 0.000000 14 C 4.787469 2.541599 1.563880 0.000000 15 C 5.883339 3.914302 2.559923 1.532919 0.000000 16 C 5.445281 2.965571 2.518983 1.503247 2.479214 17 C 7.207047 4.782711 4.811573 3.912246 4.669235 18 C 6.669695 4.379744 4.263793 3.667443 4.342922 19 C 10.375025 8.959000 8.918540 8.913521 9.256446 20 C 7.386578 5.359560 5.275882 4.929715 5.473915 21 C 8.379766 6.405370 6.522727 6.142183 6.763164 22 C 9.259307 7.483812 7.588288 7.339740 7.878732 23 C 9.257250 7.670891 7.619826 7.537244 7.927640 24 C 8.368441 6.824715 6.587685 6.593362 6.867921 25 C 7.390760 5.626452 5.332553 5.231810 5.558185 26 C 3.299847 2.514513 1.523587 2.534755 2.994814 27 C 3.724556 3.582691 2.532715 3.619720 3.661285 28 C 4.385776 4.722857 3.806967 4.766733 4.653829 29 C 4.687440 5.082013 4.350901 5.121835 5.092990 30 C 4.351275 4.392920 3.848365 4.420314 4.634081 31 C 3.660251 3.108411 2.562014 3.123697 3.613545 32 H 3.130640 4.457050 5.211502 6.628391 7.627678 33 H 1.081162 2.855833 3.585862 4.860546 5.904544 34 H 4.398158 2.662014 1.921867 2.469775 3.061728 35 H 4.898875 2.735717 2.167479 1.093485 2.153864 36 H 8.125502 5.740529 5.870857 4.948534 5.668831 37 H 8.625449 6.561875 6.816765 6.309108 7.040283 38 H 10.098942 8.346812 8.551137 8.270991 8.856990 39 H 8.615664 7.279889 6.927886 7.069104 7.210643 40 H 6.837760 5.136415 4.613939 4.607237 4.787295 41 H 4.019443 3.824104 2.724671 3.859930 3.813250 42 H 5.519614 6.130020 5.434767 6.172653 6.057063 43 H 4.996358 5.073721 4.697680 5.095525 5.347242 44 H 2.718733 1.091196 2.188470 2.810002 4.220993 45 H 3.299557 1.091388 2.176343 2.732616 4.175844 46 H 6.069166 4.220269 2.783098 2.168432 1.092507 47 H 6.834500 4.706990 3.511145 2.170117 1.092910 48 H 5.863058 4.236844 2.827244 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227241 0.000000 21 C 4.719448 3.025699 2.501347 3.715869 1.402411 22 C 5.975346 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203254 4.267217 1.428714 2.798528 24 C 5.541160 4.942219 3.762451 2.451143 2.423824 25 C 4.158089 3.762407 2.485260 3.716555 1.401822 26 C 3.860724 6.240611 5.749117 10.280737 6.755625 27 C 4.868213 7.229873 6.544558 10.511700 7.359634 28 C 6.122552 8.522675 7.897235 11.845926 8.739211 29 C 6.573675 8.983936 8.545520 12.897394 9.538584 30 C 5.869206 8.214732 7.958903 12.719308 9.088072 31 C 4.527937 6.853063 6.606903 11.479755 7.760382 32 H 6.768698 7.947582 7.061818 8.905514 7.158310 33 H 5.721201 7.616165 7.214118 11.288130 8.079301 34 H 2.422903 4.170348 3.155137 7.093128 3.768220 35 H 2.118887 4.261908 4.330377 9.796727 5.699574 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825924 2.737532 2.728299 4.581524 2.162659 38 H 6.862919 5.066087 4.646227 2.674004 3.406726 39 H 6.183361 5.881623 4.632053 2.674491 3.407310 40 H 3.779868 4.033611 2.685885 4.591028 2.151809 41 H 4.884953 7.125619 6.264540 9.746004 6.892772 42 H 7.638023 10.050826 9.622084 13.914803 10.608964 43 H 6.515105 8.776853 8.662132 13.614707 9.866078 44 H 3.376587 5.133039 5.001300 9.872359 6.121696 45 H 2.554310 3.921071 3.532129 8.118762 4.475661 46 H 2.763850 4.791627 4.182433 8.565489 5.078083 47 H 2.689316 4.480364 4.393034 9.430301 5.579067 48 H 3.434345 5.703678 5.399196 10.233764 6.521357 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029850 9.069994 9.021703 7.912351 6.702390 27 C 8.693036 9.599570 9.351459 8.128491 7.044653 28 C 10.075793 10.982463 10.709934 9.465128 8.405900 29 C 10.838903 11.845222 11.698924 10.508764 9.368183 30 C 10.323010 11.429361 11.445986 10.350497 9.120790 31 C 8.969687 10.099957 10.178104 9.135050 7.873462 32 H 7.941602 8.390471 8.112766 7.341033 6.832585 33 H 9.098830 10.063509 10.119917 9.215079 8.157203 34 H 5.100707 5.995093 5.839870 4.721996 3.527763 35 H 6.800799 8.069976 8.397397 7.540825 6.166305 36 H 2.928279 4.248910 5.272155 5.287107 4.290829 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243793 9.035674 8.656317 7.381280 6.398769 42 H 11.916184 12.911449 12.736226 11.525485 10.406908 43 H 11.054674 12.213227 12.312799 11.263152 10.000804 44 H 7.088517 8.245601 8.554950 7.776861 6.541023 45 H 5.419302 6.517936 6.812206 6.091246 4.901665 46 H 6.433162 7.420180 7.299507 6.144481 4.914624 47 H 6.774082 7.930470 8.086543 7.124227 5.812755 48 H 7.825956 8.928235 8.927654 7.816080 6.534610 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408658 1.386035 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786219 2.381929 1.390786 0.000000 31 C 1.396023 2.380243 2.723132 2.395690 1.385005 32 H 5.616414 5.599618 6.417008 7.180009 7.193855 33 H 3.148722 3.672856 4.081468 4.071352 3.593911 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762325 4.039863 4.996961 5.053684 4.100612 36 H 7.294811 8.306133 9.593841 10.024562 9.210680 37 H 8.335382 9.139815 10.509620 11.159124 10.518773 38 H 10.049415 10.624567 12.009675 12.843062 12.381093 39 H 8.133784 8.164803 9.447022 10.583112 10.566917 40 H 5.881149 6.106791 7.445565 8.456902 8.301526 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911376 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741844 3.991591 4.930173 4.986487 4.051483 45 H 3.459967 4.486537 5.711446 6.135412 5.431569 46 H 3.321361 3.651427 4.732400 5.437920 5.220935 47 H 4.003990 4.723034 5.635119 5.956180 5.402029 48 H 2.662836 3.187479 3.923732 4.232046 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461392 0.000000 33 H 3.094398 4.161931 0.000000 34 H 4.431122 5.027091 4.973610 0.000000 35 H 2.829547 7.117571 4.765976 3.474297 0.000000 36 H 7.850989 8.752884 8.539078 5.212967 5.205185 37 H 9.142011 8.404818 9.278359 5.630764 6.814904 38 H 11.035616 9.150788 10.906223 7.019732 8.938900 39 H 9.428994 7.387139 9.488324 5.010015 8.078559 40 H 7.113631 6.460445 7.566507 2.739805 5.624307 41 H 3.368901 5.262047 4.237072 3.170741 4.520415 42 H 3.389606 7.959823 4.838322 6.929724 6.060566 43 H 2.135761 7.983208 4.096226 6.552580 4.572751 44 H 2.806685 5.154059 2.676412 3.641911 2.556703 45 H 4.104505 4.599350 3.786178 2.555166 3.024881 46 H 4.246014 7.406206 6.245697 2.639183 3.062187 47 H 4.424282 8.587433 6.821980 3.870543 2.512198 48 H 3.062405 7.870329 5.725520 3.736744 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305421 0.000000 38 H 4.707902 2.456626 0.000000 39 H 6.301680 4.959124 4.305557 0.000000 40 H 4.763513 4.299983 4.958066 2.472565 0.000000 41 H 8.202638 8.801428 10.082438 7.315660 5.415768 42 H 11.087564 12.242250 13.914595 11.558305 9.475465 43 H 9.723641 11.167255 13.133736 11.531780 9.223263 44 H 6.023688 7.103585 9.054928 8.290247 6.096512 45 H 4.826198 5.525984 7.338621 6.660571 4.587178 46 H 5.803031 6.868189 8.444845 6.372313 4.036981 47 H 5.371069 6.958201 8.858610 7.544221 5.157737 48 H 6.700413 8.105698 9.917328 8.081558 5.697142 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477844 5.986477 4.529721 0.000000 45 H 4.562576 7.194423 6.082956 1.772368 0.000000 46 H 3.490504 6.393061 6.056201 4.762102 4.404148 47 H 4.891495 6.870120 5.981905 4.903614 4.822733 48 H 3.550667 5.128921 4.541794 4.411929 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303220 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560752512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000019 0.000001 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3045 2474. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 0.000000617 0.000000271 2 9 0.000000337 0.000001017 0.000000683 3 9 -0.000000347 0.000000457 -0.000000085 4 8 0.000000159 0.000000169 -0.000000486 5 7 0.000000711 -0.000000191 0.000000192 6 7 0.000000613 -0.000000423 0.000000314 7 7 0.000001033 -0.000000414 0.000000559 8 7 -0.000000321 0.000000059 -0.000000293 9 7 -0.000000576 -0.000002002 -0.000001268 10 6 0.000000924 -0.000000739 0.000000258 11 6 0.000000807 -0.000000126 0.000000768 12 6 0.000000352 0.000000117 0.000000285 13 6 -0.000000076 0.000000558 0.000000055 14 6 -0.000000179 0.000000469 0.000000047 15 6 -0.000000456 0.000000824 -0.000000021 16 6 -0.000000029 0.000000454 0.000000174 17 6 -0.000000014 0.000000322 -0.000000051 18 6 -0.000000099 -0.000000213 -0.000000040 19 6 -0.000000043 -0.000001925 -0.000000588 20 6 -0.000000140 -0.000000553 -0.000000341 21 6 -0.000000118 -0.000000681 -0.000000536 22 6 -0.000000164 -0.000001117 -0.000000568 23 6 -0.000000502 -0.000001248 -0.000000872 24 6 -0.000000479 -0.000001094 -0.000000876 25 6 -0.000000493 -0.000000687 -0.000000532 26 6 -0.000000031 0.000000507 0.000000356 27 6 -0.000000119 0.000000413 0.000000020 28 6 -0.000000226 0.000000623 0.000000247 29 6 -0.000000013 0.000000985 0.000000334 30 6 0.000000164 0.000001128 0.000000493 31 6 0.000000077 0.000000974 0.000000556 32 1 0.000000938 -0.000001047 0.000000193 33 1 0.000000853 0.000000195 0.000000658 34 1 -0.000000257 -0.000000386 0.000000275 35 1 -0.000000105 0.000000892 0.000000348 36 1 0.000000003 0.000000145 0.000000055 37 1 0.000000047 -0.000000568 -0.000000174 38 1 -0.000000031 -0.000001288 -0.000000514 39 1 -0.000000578 -0.000001311 -0.000000908 40 1 -0.000000492 -0.000000589 -0.000000591 41 1 -0.000000264 0.000000116 -0.000000139 42 1 -0.000000064 0.000001116 0.000000419 43 1 0.000000236 0.000001400 0.000000741 44 1 0.000000514 0.000000458 0.000000619 45 1 0.000000607 0.000000001 0.000000353 46 1 -0.000000738 0.000000555 -0.000000294 47 1 -0.000000751 0.000000990 -0.000000108 48 1 -0.000000582 0.000001042 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000516 RMS 0.000000063 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= -5.46D-12 DEPred=-2.06D-11 R= 2.65D-01 Trust test= 2.65D-01 RLast= 6.29D-05 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00174 0.00298 0.00327 0.00420 0.00721 Eigenvalues --- 0.00846 0.00956 0.01211 0.01349 0.01630 Eigenvalues --- 0.01804 0.01897 0.02046 0.02073 0.02079 Eigenvalues --- 0.02139 0.02147 0.02181 0.02183 0.02187 Eigenvalues --- 0.02194 0.02210 0.02218 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02266 0.02297 0.02427 Eigenvalues --- 0.02494 0.02506 0.03247 0.04554 0.04697 Eigenvalues --- 0.04933 0.05152 0.05460 0.05548 0.05615 Eigenvalues --- 0.05815 0.05917 0.06614 0.06853 0.07277 Eigenvalues --- 0.07386 0.08528 0.08574 0.09703 0.12686 Eigenvalues --- 0.14946 0.15549 0.15723 0.15865 0.15953 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16014 0.16043 0.16148 0.16753 0.18200 Eigenvalues --- 0.18996 0.19573 0.20742 0.21997 0.22153 Eigenvalues --- 0.22443 0.22912 0.23273 0.23370 0.23950 Eigenvalues --- 0.24435 0.24586 0.24835 0.24992 0.24999 Eigenvalues --- 0.25095 0.25182 0.25792 0.26007 0.27167 Eigenvalues --- 0.27793 0.29391 0.29791 0.30675 0.31521 Eigenvalues --- 0.32984 0.33611 0.34465 0.34526 0.34573 Eigenvalues --- 0.34659 0.34710 0.34807 0.35309 0.35402 Eigenvalues --- 0.35419 0.35467 0.35481 0.35499 0.35529 Eigenvalues --- 0.35816 0.35881 0.35971 0.36503 0.36615 Eigenvalues --- 0.40328 0.40449 0.41058 0.41813 0.42434 Eigenvalues --- 0.43028 0.44249 0.45506 0.46076 0.46742 Eigenvalues --- 0.46860 0.46960 0.47551 0.47696 0.47995 Eigenvalues --- 0.48082 0.48950 0.49838 0.51867 0.52398 Eigenvalues --- 0.52880 0.54403 0.54685 0.57002 0.59549 Eigenvalues --- 0.63257 0.68215 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.32964686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74280405D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 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0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.827094D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976753 6.695601 2 9 0 -1.994327 10.815304 2.800164 3 9 0 2.387428 9.359489 -0.035677 4 8 0 1.081008 8.426306 4.480074 5 7 0 1.111727 11.204396 5.090336 6 7 0 2.122942 10.931871 5.939899 7 7 0 2.690439 12.624090 4.552335 8 7 0 -0.489788 7.380855 6.490497 9 7 0 3.765616 4.212182 11.970154 10 6 0 3.042713 11.807997 5.577943 11 6 0 1.467064 12.210284 4.272041 12 6 0 -0.110315 10.433977 5.116348 13 6 0 -0.055210 9.193692 4.184463 14 6 0 -1.352947 8.342998 4.379191 15 6 0 -1.366355 7.119124 3.456265 16 6 0 -1.476123 7.894305 5.808615 17 6 0 -2.183975 7.277373 8.050634 18 6 0 -0.864730 7.031734 7.769230 19 6 0 2.980438 4.692232 11.259927 20 6 0 0.122830 6.437034 8.679360 21 6 0 -0.115435 6.360045 10.059237 22 6 0 0.815428 5.786369 10.908633 23 6 0 2.015153 5.281923 10.387165 24 6 0 2.268674 5.360009 9.011467 25 6 0 1.328018 5.933049 8.170807 26 6 0 0.069228 9.646551 2.735067 27 6 0 1.185625 9.289121 1.978592 28 6 0 1.300299 9.719481 0.666063 29 6 0 0.336647 10.505353 0.054532 30 6 0 -0.781840 10.868900 0.796898 31 6 0 -0.894624 10.438575 2.108515 32 1 0 4.000369 11.863021 6.078331 33 1 0 0.811835 12.606958 3.508997 34 1 0 0.897435 7.979330 5.329612 35 1 0 -2.211481 8.977561 4.142636 36 1 0 -2.733968 7.070048 8.957439 37 1 0 -1.029339 6.766642 10.479627 38 1 0 0.623678 5.733786 11.974870 39 1 0 3.197046 4.969397 8.608670 40 1 0 1.518863 5.987178 7.104875 41 1 0 1.958417 8.674980 2.423760 42 1 0 0.460284 10.822960 -0.974650 43 1 0 -1.568516 11.481842 0.371005 44 1 0 -0.941626 11.084352 4.839500 45 1 0 -0.251093 10.109709 6.148899 46 1 0 -0.485596 6.498870 3.638251 47 1 0 -2.260931 6.517512 3.635840 48 1 0 -1.365845 7.427491 2.407931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710064 5.418596 0.000000 4 O 4.634307 4.241120 4.792659 0.000000 5 N 5.441525 3.878641 5.595275 2.844494 0.000000 6 N 5.931769 5.179134 6.184647 3.081326 1.348549 7 N 7.626905 5.318726 5.639087 4.496319 2.190276 8 N 2.553697 5.260955 7.401643 2.757203 4.375474 9 N 9.342771 12.683331 13.135226 9.003736 10.161992 10 C 7.212087 5.837231 6.159329 4.060718 2.081057 11 C 6.590538 4.011685 5.246956 3.809306 1.344501 12 C 4.083915 3.009920 5.825514 2.419678 1.444856 13 C 4.031219 2.882028 4.878888 1.402590 2.495051 14 C 2.845522 3.002831 5.874923 2.437469 3.842909 15 C 3.712532 3.806122 5.594978 2.957448 5.049804 16 C 1.734592 4.225109 7.157482 2.930353 4.262581 17 C 1.713029 6.334064 9.519526 4.972832 5.920011 18 C 2.540625 6.346890 8.769923 4.068080 5.337974 19 C 8.183119 11.567536 12.236242 7.969789 9.163199 20 C 3.979654 7.629978 9.466839 4.744398 6.048699 21 C 4.695206 8.722024 10.824430 6.068605 7.047244 22 C 6.069208 9.946466 11.619652 6.954579 7.955840 23 C 6.759194 10.210623 11.198248 6.756736 7.996765 24 C 6.292591 9.301275 9.892460 5.598773 7.132367 25 C 4.977818 7.982368 8.955960 4.460813 6.109270 26 C 5.260948 2.372442 3.624014 2.357488 3.010145 27 C 6.418413 3.621645 2.346607 2.648171 3.654680 28 C 7.588211 4.075509 1.343088 4.033246 4.670623 29 C 7.835508 3.614969 2.350925 4.945900 5.142833 30 C 6.922660 2.342237 3.607737 4.796067 4.704440 31 C 5.602349 1.352646 4.066185 3.684650 3.674668 32 H 7.999594 6.912341 6.800761 4.784150 3.123167 33 H 6.771555 3.403970 5.058979 4.300383 2.134888 34 H 4.096399 4.775264 5.736833 0.977344 3.241022 35 H 2.843640 2.286195 6.225282 3.355329 4.111039 36 H 2.447687 7.244726 10.599358 6.036578 6.843734 37 H 4.419058 8.734817 11.356443 6.572875 7.302211 38 H 6.765841 10.809764 12.669245 7.976890 8.806961 39 H 7.118194 9.739801 9.728984 5.785598 7.456705 40 H 4.922038 7.360967 7.944455 3.609798 5.607449 41 H 6.555248 4.510749 2.588713 2.249470 3.771665 42 H 8.869204 4.502709 2.595632 5.990264 6.111785 43 H 7.364437 2.554682 4.507690 5.765477 5.434406 44 H 4.146602 2.310727 6.150212 3.359381 2.072097 45 H 3.494419 3.840671 6.765620 2.719065 2.043569 46 H 4.204343 4.648684 5.471303 2.622579 5.177061 47 H 3.462158 4.386394 6.569941 3.940151 5.954601 48 H 4.608850 3.467869 4.877592 3.358348 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442886 6.431317 0.000000 9 N 9.176959 11.266776 7.627292 0.000000 10 C 1.320828 1.357194 5.736802 9.953861 0.000000 11 C 2.201424 1.321532 5.663410 11.336398 2.085638 12 C 2.431784 3.599852 3.369546 10.035349 3.470243 13 C 3.293504 4.409258 2.965304 10.001557 4.286432 14 C 4.606504 5.891240 2.475556 10.044205 5.724077 15 C 5.734167 6.925576 3.169138 10.357304 6.776941 16 C 4.711403 6.427235 1.304397 8.888106 5.982481 17 C 6.029933 8.036504 2.305430 7.756008 7.345680 18 C 5.242490 7.366280 1.377543 6.858407 6.548475 19 C 8.244458 10.391836 6.482177 1.162487 9.106202 20 C 5.631044 7.867949 2.461142 5.389729 6.855053 21 C 6.548348 8.799838 3.730696 4.829853 7.728911 22 C 7.271458 9.522217 4.875028 3.508347 8.344882 23 C 7.191085 9.402588 5.085691 2.591201 8.171544 24 C 6.364072 8.533969 4.248320 3.508870 7.346072 25 C 5.531462 7.727843 2.867751 4.830974 6.646663 26 C 4.017554 4.363365 4.421440 11.335012 4.647086 27 C 4.389664 4.473326 5.177429 11.500564 4.769575 28 C 5.473571 5.047015 6.526685 12.813688 5.614666 29 C 6.165250 5.500875 7.201884 13.904815 6.287109 30 C 5.906960 5.407469 6.683474 13.777986 6.194150 31 C 4.901893 4.858129 5.358667 12.559368 5.423548 32 H 2.100222 2.150303 6.357767 9.659401 1.081906 33 H 3.230202 2.148954 6.155950 12.279587 3.145742 34 H 3.254507 5.039129 1.905312 8.155652 4.395745 35 H 5.082982 6.123222 3.320565 10.940958 6.138243 36 H 6.899913 8.926170 3.349440 7.712875 8.199950 37 H 6.920632 9.125746 4.072043 5.633696 8.125477 38 H 8.104859 10.336431 5.833608 3.491000 9.147045 39 H 6.620207 8.677836 4.888203 3.492309 7.481683 40 H 5.115864 7.206708 2.520807 5.645304 6.207702 41 H 4.181371 4.545565 4.920043 10.691874 4.576065 42 H 7.112473 6.226173 8.275212 14.906225 7.111660 43 H 6.703873 6.076756 7.445128 14.691534 6.962903 44 H 3.259709 3.955395 4.079932 10.964993 4.116298 45 H 2.521046 4.186136 2.760492 9.208789 3.749577 46 H 5.635029 6.959962 2.985502 9.629245 6.663197 47 H 6.634275 7.914944 3.468628 10.540143 7.738840 48 H 6.076768 6.932284 4.175763 11.318401 6.976617 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380062 1.552339 0.000000 14 C 4.787468 2.541600 1.563880 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445281 2.965569 2.518982 1.503247 2.479214 17 C 7.207043 4.782703 4.811569 3.912245 4.669237 18 C 6.669706 4.379747 4.263794 3.667443 4.342918 19 C 10.375064 8.959015 8.918547 8.913521 9.256433 20 C 7.386600 5.359568 5.275886 4.929714 5.473906 21 C 8.379811 6.405396 6.522741 6.142187 6.763153 22 C 9.259356 7.483838 7.588302 7.339743 7.878719 23 C 9.257285 7.670905 7.619832 7.537243 7.927627 24 C 8.368454 6.824712 6.587680 6.593357 6.867911 25 C 7.390764 5.626444 5.332546 5.231805 5.558176 26 C 3.299843 2.514513 1.523586 2.534754 2.994814 27 C 3.724555 3.582691 2.532715 3.619720 3.661284 28 C 4.385771 4.722857 3.806966 4.766732 4.653829 29 C 4.687432 5.082013 4.350900 5.121834 5.092990 30 C 4.351264 4.392921 3.848365 4.420313 4.634082 31 C 3.660242 3.108412 2.562013 3.123695 3.613546 32 H 3.130640 4.457050 5.211503 6.628396 7.627680 33 H 1.081162 2.855833 3.585862 4.860542 5.904542 34 H 4.398171 2.662018 1.921867 2.469773 3.061720 35 H 4.898871 2.735720 2.167480 1.093485 2.153864 36 H 8.125494 5.740518 5.870853 4.948533 5.668835 37 H 8.625508 6.561914 6.816788 6.309116 7.040273 38 H 10.099005 8.346847 8.551156 8.270996 8.856976 39 H 8.615663 7.279876 6.927874 7.069096 7.210633 40 H 6.837739 5.136388 4.613918 4.607226 4.787289 41 H 4.019447 3.824103 2.724671 3.859930 3.813248 42 H 5.519605 6.130020 5.434767 6.172651 6.057063 43 H 4.996345 5.073722 4.697679 5.095524 5.347242 44 H 2.718735 1.091196 2.188471 2.809999 4.220991 45 H 3.299556 1.091388 2.176343 2.732621 4.175845 46 H 6.069170 4.220269 2.783099 2.168432 1.092506 47 H 6.834498 4.706990 3.511144 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735051 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719450 3.025695 2.501347 3.715870 1.402411 22 C 5.975348 4.403143 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942223 3.762452 2.451143 2.423824 25 C 4.158086 3.762411 2.485260 3.716555 1.401822 26 C 3.860722 6.240608 5.749117 10.280742 6.755628 27 C 4.868212 7.229871 6.544558 10.511704 7.359636 28 C 6.122551 8.522672 7.897235 11.845929 8.739212 29 C 6.573673 8.983932 8.545519 12.897398 9.538585 30 C 5.869204 8.214727 7.958902 12.719313 9.088074 31 C 4.527935 6.853058 6.606902 11.479761 7.760384 32 H 6.768709 7.947594 7.061845 8.905583 7.158352 33 H 5.721197 7.616155 7.214123 11.288163 8.079316 34 H 2.422902 4.170347 3.155139 7.093134 3.768223 35 H 2.118887 4.261907 4.330377 9.796729 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825930 2.737524 2.728300 4.581523 2.162659 38 H 6.862922 5.066083 4.646227 2.674004 3.406726 39 H 6.183357 5.881627 4.632054 2.674491 3.407310 40 H 3.779863 4.033617 2.685885 4.591029 2.151809 41 H 4.884953 7.125618 6.264541 9.746007 6.892773 42 H 7.638021 10.050823 9.622083 13.914807 10.608965 43 H 6.515102 8.776848 8.662131 13.614713 9.866079 44 H 3.376577 5.133021 5.001294 9.872369 6.121696 45 H 2.554312 3.921066 3.532132 8.118772 4.475668 46 H 2.763849 4.791626 4.182425 8.565470 5.078070 47 H 2.689319 4.480370 4.393031 9.430286 5.579059 48 H 3.434345 5.703680 5.399191 10.233750 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029862 9.070006 9.021707 7.912346 6.702381 27 C 8.693047 9.599581 9.351462 8.128484 7.044645 28 C 10.075804 10.982473 10.709937 9.465121 8.405891 29 C 10.838914 11.845233 11.698927 10.508757 9.368174 30 C 10.323022 11.429373 11.445990 10.350491 9.120781 31 C 8.969700 10.099969 10.178109 9.135045 7.873454 32 H 7.941675 8.390552 8.112828 7.341064 6.832604 33 H 9.098867 10.063551 10.119945 9.215087 8.157204 34 H 5.100719 5.995105 5.839874 4.721991 3.527755 35 H 6.800806 8.069982 8.397399 7.540822 6.166301 36 H 2.928271 4.248906 5.272158 5.287114 4.290837 37 H 1.085021 2.132639 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243804 9.035683 8.656320 7.381273 6.398761 42 H 11.916195 12.911459 12.736229 11.525478 10.406900 43 H 11.054686 12.213239 12.312803 11.263146 10.000796 44 H 7.088535 8.245620 8.554958 7.776853 6.541010 45 H 5.419329 6.517961 6.812216 6.091238 4.901652 46 H 6.433145 7.420160 7.299489 6.144466 4.914612 47 H 6.774066 7.930453 8.086529 7.124220 5.812751 48 H 7.825946 8.928223 8.927641 7.816067 6.534599 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786219 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616406 5.599607 6.416992 7.179991 7.193839 33 H 3.148721 3.672860 4.081470 4.071348 3.593901 34 H 3.193309 3.609424 4.993908 5.875521 5.631614 35 H 2.762324 4.039862 4.996959 5.053681 4.100610 36 H 7.294806 8.306130 9.593837 10.024557 9.210674 37 H 8.335403 9.139834 10.509639 11.159144 10.518794 38 H 10.049433 10.624583 12.009691 12.843079 12.381111 39 H 8.133771 8.164788 9.447007 10.583098 10.566904 40 H 5.881129 6.106771 7.445546 8.456883 8.301507 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741849 3.991597 4.930180 4.986495 4.051491 45 H 3.459967 4.486533 5.711443 6.135411 5.431572 46 H 3.321365 3.651430 4.732404 5.437925 5.220939 47 H 4.003988 4.723033 5.635117 5.956178 5.402026 48 H 2.662833 3.187475 3.923729 4.232045 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461380 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027109 4.973621 0.000000 35 H 2.829545 7.117575 4.765969 3.474297 0.000000 36 H 7.850982 8.752893 8.539063 5.212966 5.205183 37 H 9.142033 8.404906 9.278410 5.630784 6.814916 38 H 11.035635 9.150887 10.906277 7.019748 8.938909 39 H 9.428981 7.387151 9.488321 5.010003 8.078552 40 H 7.113611 6.460432 7.566486 2.739780 5.624297 41 H 3.368901 5.262040 4.237080 3.170740 4.520414 42 H 3.389606 7.959803 4.838318 6.929722 6.060564 43 H 2.135761 7.983192 4.096212 6.552579 4.572748 44 H 2.806691 5.154060 2.676413 3.641912 2.556701 45 H 4.104508 4.599349 3.786178 2.555165 3.024892 46 H 4.246018 7.406212 6.245700 2.639174 3.062187 47 H 4.424280 8.587439 6.821975 3.870537 2.512196 48 H 3.062406 7.870324 5.725514 3.736734 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305400 0.000000 38 H 4.707894 2.456625 0.000000 39 H 6.301690 4.959123 4.305557 0.000000 40 H 4.763525 4.299983 4.958065 2.472565 0.000000 41 H 8.202637 8.801446 10.082453 7.315645 5.415748 42 H 11.087559 12.242269 13.914612 11.558291 9.475447 43 H 9.723634 11.167277 13.133755 11.531767 9.223245 44 H 6.023666 7.103615 9.054956 8.290231 6.096483 45 H 4.826190 5.526027 7.338655 6.660552 4.587145 46 H 5.803033 6.868172 8.444824 6.372300 4.036975 47 H 5.371078 6.958183 8.858590 7.544217 5.157742 48 H 6.700416 8.105691 9.917315 8.081544 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477849 5.986485 4.529728 0.000000 45 H 4.562570 7.194423 6.082960 1.772368 0.000000 46 H 3.490507 6.393066 6.056205 4.762101 4.404146 47 H 4.891494 6.870117 5.981903 4.903611 4.822738 48 H 3.550662 5.128919 4.541795 4.411930 4.736223 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303223 0.0724275 0.0656477 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9559001740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000042 0.000002 0.000004 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2788 366. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 0.000000609 0.000000272 2 9 0.000000344 0.000001064 0.000000660 3 9 -0.000000346 0.000000481 -0.000000080 4 8 -0.000000002 -0.000000056 -0.000000170 5 7 0.000000725 -0.000000112 0.000000326 6 7 0.000000661 -0.000000481 0.000000307 7 7 0.000000994 -0.000000419 0.000000463 8 7 -0.000000242 0.000000059 -0.000000125 9 7 -0.000000460 -0.000002055 -0.000001148 10 6 0.000000811 -0.000000823 0.000000357 11 6 0.000000729 -0.000000129 0.000000607 12 6 0.000000510 0.000000106 0.000000384 13 6 0.000000017 0.000000537 0.000000117 14 6 -0.000000137 0.000000585 0.000000131 15 6 -0.000000570 0.000000788 -0.000000051 16 6 -0.000000141 0.000000377 0.000000047 17 6 -0.000000056 0.000000212 -0.000000019 18 6 -0.000000142 -0.000000149 -0.000000076 19 6 -0.000000441 -0.000001704 -0.000001002 20 6 -0.000000203 -0.000000518 -0.000000357 21 6 -0.000000101 -0.000000722 -0.000000365 22 6 -0.000000019 -0.000001137 -0.000000567 23 6 -0.000000365 -0.000001312 -0.000000743 24 6 -0.000000507 -0.000001155 -0.000000740 25 6 -0.000000359 -0.000000768 -0.000000545 26 6 -0.000000003 0.000000545 0.000000211 27 6 -0.000000133 0.000000399 0.000000031 28 6 -0.000000220 0.000000605 0.000000146 29 6 -0.000000012 0.000000983 0.000000327 30 6 0.000000134 0.000001136 0.000000523 31 6 0.000000101 0.000000949 0.000000503 32 1 0.000000936 -0.000001040 0.000000238 33 1 0.000000864 0.000000254 0.000000649 34 1 -0.000000219 -0.000000160 0.000000003 35 1 -0.000000015 0.000000922 0.000000336 36 1 0.000000004 0.000000145 0.000000063 37 1 0.000000073 -0.000000536 -0.000000172 38 1 -0.000000040 -0.000001238 -0.000000539 39 1 -0.000000605 -0.000001323 -0.000000929 40 1 -0.000000498 -0.000000632 -0.000000584 41 1 -0.000000295 0.000000144 -0.000000138 42 1 -0.000000065 0.000001133 0.000000409 43 1 0.000000230 0.000001423 0.000000728 44 1 0.000000620 0.000000469 0.000000581 45 1 0.000000482 -0.000000005 0.000000349 46 1 -0.000000714 0.000000553 -0.000000290 47 1 -0.000000714 0.000001001 -0.000000103 48 1 -0.000000592 0.000000997 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000038 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 DE= -5.00D-11 DEPred=-9.83D-12 R= 5.09D+00 Trust test= 5.09D+00 RLast= 9.04D-05 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00294 0.00326 0.00414 0.00719 Eigenvalues --- 0.00827 0.00958 0.01199 0.01336 0.01630 Eigenvalues --- 0.01804 0.01899 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02148 0.02183 0.02183 0.02187 Eigenvalues --- 0.02194 0.02210 0.02218 0.02220 0.02237 Eigenvalues --- 0.02244 0.02262 0.02266 0.02298 0.02429 Eigenvalues --- 0.02494 0.02509 0.03253 0.04576 0.04695 Eigenvalues --- 0.04948 0.05138 0.05447 0.05549 0.05614 Eigenvalues --- 0.05794 0.05914 0.06619 0.06857 0.07267 Eigenvalues --- 0.07392 0.08560 0.08573 0.09719 0.12691 Eigenvalues --- 0.14939 0.15560 0.15729 0.15880 0.15953 Eigenvalues --- 0.15995 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16012 0.16045 0.16139 0.16768 0.18237 Eigenvalues --- 0.18997 0.19616 0.20750 0.22008 0.22202 Eigenvalues --- 0.22502 0.22912 0.23280 0.23374 0.23945 Eigenvalues --- 0.24443 0.24598 0.24839 0.24989 0.25002 Eigenvalues --- 0.25102 0.25200 0.25791 0.25980 0.27174 Eigenvalues --- 0.27781 0.29394 0.29786 0.30642 0.31514 Eigenvalues --- 0.32971 0.33602 0.34460 0.34520 0.34568 Eigenvalues --- 0.34659 0.34716 0.34807 0.35309 0.35395 Eigenvalues --- 0.35419 0.35470 0.35477 0.35496 0.35519 Eigenvalues --- 0.35807 0.35870 0.35969 0.36483 0.36641 Eigenvalues --- 0.40342 0.40407 0.41037 0.41822 0.42433 Eigenvalues --- 0.43023 0.44302 0.45508 0.46104 0.46729 Eigenvalues --- 0.46866 0.46964 0.47530 0.47675 0.47999 Eigenvalues --- 0.48085 0.48874 0.49645 0.51852 0.52396 Eigenvalues --- 0.52966 0.54327 0.54746 0.56985 0.59577 Eigenvalues --- 0.63225 0.68228 1.26445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.55317210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77066885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 -0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 -0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82428 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D11 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D12 -3.10857 -0.00000 0.00000 -0.00000 -0.00000 -3.10857 D13 0.04391 -0.00000 0.00000 -0.00000 -0.00000 0.04390 D14 -1.56028 -0.00000 0.00000 -0.00000 -0.00000 -1.56028 D15 2.57735 -0.00000 0.00000 -0.00000 -0.00000 2.57734 D16 0.53726 -0.00000 0.00000 -0.00000 -0.00000 0.53726 D17 1.54142 -0.00000 0.00000 -0.00000 -0.00000 1.54141 D18 -0.60414 -0.00000 0.00000 -0.00000 -0.00000 -0.60414 D19 -2.64423 -0.00000 0.00000 -0.00000 -0.00000 -2.64423 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D23 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D24 0.00253 -0.00000 0.00000 -0.00000 -0.00000 0.00253 D25 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13275 D26 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01365 0.00000 0.00000 0.00000 0.00000 0.01365 D29 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D30 0.92799 0.00000 0.00000 -0.00000 -0.00000 0.92798 D31 3.04410 -0.00000 0.00000 -0.00000 -0.00000 3.04409 D32 -1.12550 -0.00000 0.00000 -0.00000 -0.00000 -1.12550 D33 3.05625 0.00000 0.00000 -0.00000 -0.00000 3.05624 D34 -1.11083 -0.00000 0.00000 -0.00001 -0.00001 -1.11084 D35 1.00276 -0.00000 0.00000 -0.00001 -0.00001 1.00276 D36 -1.13863 0.00000 0.00000 -0.00000 -0.00000 -1.13863 D37 0.97748 -0.00000 0.00000 -0.00001 -0.00001 0.97748 D38 3.09107 -0.00000 0.00000 -0.00000 -0.00000 3.09107 D39 -1.05447 -0.00000 0.00000 -0.00000 -0.00000 -1.05447 D40 1.07383 -0.00000 0.00000 -0.00000 -0.00000 1.07383 D41 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03646 0.00000 0.00000 -0.00000 -0.00000 -1.03646 D44 1.02793 -0.00000 0.00000 -0.00000 -0.00000 1.02793 D45 1.01223 0.00000 0.00000 -0.00000 -0.00000 1.01223 D46 3.14053 0.00000 0.00000 -0.00000 -0.00000 3.14053 D47 -1.07826 0.00000 0.00000 -0.00000 -0.00000 -1.07827 D48 -0.01180 -0.00000 0.00000 -0.00000 -0.00000 -0.01180 D49 -3.13816 -0.00000 0.00000 0.00000 0.00000 -3.13816 D50 2.06941 0.00000 0.00000 -0.00000 -0.00000 2.06941 D51 -1.05695 0.00000 0.00000 0.00000 0.00000 -1.05695 D52 -2.11145 -0.00000 0.00000 -0.00000 -0.00000 -2.11145 D53 1.04538 -0.00000 0.00000 -0.00000 -0.00000 1.04538 D54 1.00736 -0.00000 0.00000 0.00000 0.00000 1.00736 D55 3.10232 -0.00000 0.00000 0.00000 0.00000 3.10232 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13030 0.00000 0.00000 0.00000 0.00000 -1.13030 D58 0.96465 0.00000 0.00000 0.00000 0.00000 0.96465 D59 3.05525 0.00000 0.00000 0.00000 0.00000 3.05525 D60 3.08705 -0.00000 0.00000 0.00000 0.00000 3.08705 D61 -1.10118 -0.00000 0.00000 0.00000 0.00000 -1.10118 D62 0.98942 -0.00000 0.00000 0.00000 0.00000 0.98942 D63 2.36326 -0.00000 0.00000 0.00000 0.00000 2.36327 D64 -0.80571 -0.00000 0.00000 0.00001 0.00001 -0.80570 D65 -1.77091 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13826 -0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.581491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964505 7.976735 6.695592 2 9 0 -1.994330 10.815303 2.800163 3 9 0 2.387433 9.359502 -0.035676 4 8 0 1.081006 8.426303 4.480071 5 7 0 1.111723 11.204388 5.090345 6 7 0 2.122932 10.931861 5.939915 7 7 0 2.690440 12.624081 4.552357 8 7 0 -0.489788 7.380850 6.490491 9 7 0 3.765624 4.212202 11.970155 10 6 0 3.042706 11.807987 5.577967 11 6 0 1.467066 12.210277 4.272054 12 6 0 -0.110320 10.433971 5.116349 13 6 0 -0.055212 9.193688 4.184460 14 6 0 -1.352949 8.342993 4.379185 15 6 0 -1.366356 7.119122 3.456255 16 6 0 -1.476126 7.894295 5.808608 17 6 0 -2.183976 7.277359 8.050626 18 6 0 -0.864730 7.031729 7.769224 19 6 0 2.980444 4.692249 11.259927 20 6 0 0.122832 6.437034 8.679356 21 6 0 -0.115416 6.360086 10.059237 22 6 0 0.815450 5.786416 10.908636 23 6 0 2.015157 5.281934 10.387163 24 6 0 2.268661 5.359979 9.011460 25 6 0 1.328004 5.933015 8.170798 26 6 0 0.069227 9.646552 2.735066 27 6 0 1.185625 9.289126 1.978591 28 6 0 1.300301 9.719490 0.666064 29 6 0 0.336650 10.505364 0.054535 30 6 0 -0.781839 10.868907 0.796900 31 6 0 -0.894625 10.438577 2.108515 32 1 0 4.000358 11.863009 6.078361 33 1 0 0.811843 12.606952 3.509006 34 1 0 0.897433 7.979327 5.329610 35 1 0 -2.211483 8.977556 4.142632 36 1 0 -2.733969 7.070030 8.957431 37 1 0 -1.029305 6.766714 10.479630 38 1 0 0.623714 5.733866 11.974877 39 1 0 3.197020 4.969339 8.608660 40 1 0 1.518835 5.987114 7.104862 41 1 0 1.958418 8.674984 2.423758 42 1 0 0.460288 10.822975 -0.974646 43 1 0 -1.568515 11.481849 0.371008 44 1 0 -0.941628 11.084348 4.839498 45 1 0 -0.251104 10.109701 6.148898 46 1 0 -0.485597 6.498868 3.638239 47 1 0 -2.260933 6.517509 3.635828 48 1 0 -1.365846 7.427492 2.407922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916612 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634307 4.241120 4.792659 0.000000 5 N 5.441525 3.878645 5.595277 2.844492 0.000000 6 N 5.931764 5.179138 6.184655 3.081327 1.348549 7 N 7.626905 5.318734 5.639090 4.496315 2.190275 8 N 2.553697 5.260953 7.401643 2.757200 4.375465 9 N 9.342770 12.683326 13.135223 9.003731 10.161970 10 C 7.212084 5.837237 6.159338 4.060718 2.081057 11 C 6.590542 4.011693 5.246954 3.809301 1.344500 12 C 4.083918 3.009920 5.825514 2.419678 1.444856 13 C 4.031221 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002831 5.874925 2.437469 3.842908 15 C 3.712530 3.806121 5.594981 2.957449 5.049805 16 C 1.734592 4.225110 7.157483 2.930352 4.262579 17 C 1.713029 6.334064 9.519526 4.972831 5.920005 18 C 2.540625 6.346888 8.769923 4.068077 5.337963 19 C 8.183118 11.567531 12.236240 7.969785 9.163177 20 C 3.979654 7.629975 9.466838 4.744395 6.048683 21 C 4.695207 8.722008 10.824418 6.068589 7.047199 22 C 6.069209 9.946451 11.619640 6.954564 7.955797 23 C 6.759193 10.210618 11.198246 6.756732 7.996745 24 C 6.292590 9.301283 9.892470 5.598781 7.132374 25 C 4.977816 7.982377 8.955971 4.460825 6.109283 26 C 5.260949 2.372442 3.624015 2.357488 3.010148 27 C 6.418415 3.621645 2.346607 2.648171 3.654682 28 C 7.588213 4.075509 1.343088 4.033246 4.670625 29 C 7.835511 3.614969 2.350925 4.945901 5.142836 30 C 6.922663 2.342237 3.607737 4.796067 4.704444 31 C 5.602352 1.352646 4.066185 3.684650 3.674671 32 H 7.999589 6.912348 6.800774 4.784151 3.123166 33 H 6.771561 3.403979 5.058970 4.300378 2.134888 34 H 4.096398 4.775264 5.736834 0.977344 3.241016 35 H 2.843641 2.286195 6.225284 3.355329 4.111039 36 H 2.447688 7.244728 10.599358 6.036577 6.843728 37 H 4.419060 8.734789 11.356421 6.572850 7.302147 38 H 6.765842 10.809742 12.669227 7.976869 8.806903 39 H 7.118191 9.739817 9.729004 5.785617 7.456731 40 H 4.922035 7.360989 7.944479 3.609829 5.607492 41 H 6.555249 4.510749 2.588713 2.249470 3.771666 42 H 8.869207 4.502709 2.595632 5.990264 6.111788 43 H 7.364440 2.554682 4.507690 5.765478 5.434410 44 H 4.146610 2.310725 6.150208 3.359381 2.072097 45 H 3.494418 3.840668 6.765621 2.719068 2.043569 46 H 4.204341 4.648683 5.471305 2.622581 5.177061 47 H 3.462154 4.386393 6.569944 3.940152 5.954601 48 H 4.608849 3.467868 4.877595 3.358349 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442873 6.431305 0.000000 9 N 9.176930 11.266741 7.627292 0.000000 10 C 1.320828 1.357194 5.736789 9.953825 0.000000 11 C 2.201424 1.321532 5.663401 11.336372 2.085638 12 C 2.431784 3.599851 3.369541 10.035338 3.470243 13 C 3.293506 4.409258 2.965302 10.001552 4.286434 14 C 4.606503 5.891240 2.475557 10.044205 5.724076 15 C 5.734168 6.925577 3.169142 10.357312 6.776942 16 C 4.711397 6.427232 1.304397 8.888105 5.982476 17 C 6.029921 8.036496 2.305430 7.756007 7.345668 18 C 5.242474 7.366266 1.377543 6.858406 6.548458 19 C 8.244429 10.391803 6.482176 1.162487 9.106167 20 C 5.631022 7.867928 2.461142 5.389728 6.855028 21 C 6.548293 8.799783 3.730692 4.829853 7.728851 22 C 7.271403 9.522160 4.875025 3.508347 8.344820 23 C 7.191057 9.402558 5.085691 2.591201 8.171511 24 C 6.364078 8.533972 4.248323 3.508869 7.346075 25 C 5.531474 7.727853 2.867756 4.830974 6.646673 26 C 4.017559 4.363369 4.421439 11.335007 4.647092 27 C 4.389671 4.473328 5.177429 11.500561 4.769582 28 C 5.473579 5.047020 6.526684 12.813685 5.614675 29 C 6.165259 5.500882 7.201883 13.904811 6.287120 30 C 5.906967 5.407478 6.683474 13.777982 6.194159 31 C 4.901898 4.858136 5.358666 12.559364 5.423555 32 H 2.100222 2.150303 6.357752 9.659357 1.081906 33 H 3.230202 2.148954 6.155944 12.279564 3.145742 34 H 3.254501 5.039121 1.905309 8.155648 4.395738 35 H 5.082981 6.123224 3.320565 10.940957 6.138243 36 H 6.899900 8.926162 3.349440 7.712871 8.199938 37 H 6.920553 9.125668 4.072035 5.633697 8.125392 38 H 8.104786 10.336354 5.833603 3.490999 9.146962 39 H 6.620237 8.677862 4.888208 3.492308 7.481712 40 H 5.115913 7.206752 2.520817 5.645304 6.207750 41 H 4.181378 4.545565 4.920042 10.691871 4.576070 42 H 7.112482 6.226181 8.275212 14.906221 7.111671 43 H 6.703880 6.076766 7.445128 14.691530 6.962913 44 H 3.259708 3.955395 4.079931 10.964985 4.116297 45 H 2.521045 4.186136 2.760486 9.208780 3.749576 46 H 5.635030 6.959962 2.985507 9.629255 6.663198 47 H 6.634274 7.914945 3.468633 10.540154 7.738840 48 H 6.076771 6.932287 4.175766 11.318408 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552339 0.000000 14 C 4.787468 2.541599 1.563880 0.000000 15 C 5.883339 3.914302 2.559923 1.532918 0.000000 16 C 5.445280 2.965569 2.518982 1.503247 2.479215 17 C 7.207038 4.782701 4.811569 3.912246 4.669239 18 C 6.669695 4.379741 4.263792 3.667443 4.342922 19 C 10.375039 8.959004 8.918542 8.913521 9.256440 20 C 7.386583 5.359560 5.275882 4.929714 5.473912 21 C 8.379766 6.405365 6.522724 6.142183 6.763162 22 C 9.259310 7.483810 7.588287 7.339739 7.878729 23 C 9.257262 7.670894 7.619828 7.537243 7.927634 24 C 8.368459 6.824723 6.587689 6.593361 6.867914 25 C 7.390775 5.626459 5.332557 5.231810 5.558178 26 C 3.299844 2.514513 1.523586 2.534754 2.994815 27 C 3.724554 3.582690 2.532715 3.619721 3.661286 28 C 4.385772 4.722856 3.806967 4.766733 4.653831 29 C 4.687435 5.082012 4.350900 5.121835 5.092992 30 C 4.351269 4.392920 3.848365 4.420314 4.634083 31 C 3.660247 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211505 6.628395 7.627682 33 H 1.081162 2.855833 3.585860 4.860544 5.904542 34 H 4.398164 2.662015 1.921867 2.469774 3.061724 35 H 4.898873 2.735718 2.167480 1.093485 2.153864 36 H 8.125490 5.740517 5.870853 4.948534 5.668837 37 H 8.625442 6.561866 6.816760 6.309107 7.040283 38 H 10.098941 8.346807 8.551134 8.270990 8.856988 39 H 8.615688 7.279900 6.927892 7.069104 7.210635 40 H 6.837781 5.136426 4.613945 4.607236 4.787286 41 H 4.019443 3.824103 2.724671 3.859931 3.813251 42 H 5.519608 6.130019 5.434767 6.172652 6.057065 43 H 4.996351 5.073721 4.697679 5.095525 5.347243 44 H 2.718734 1.091196 2.188470 2.810001 4.220992 45 H 3.299557 1.091388 2.176343 2.732618 4.175844 46 H 6.069169 4.220270 2.783100 2.168432 1.092506 47 H 6.834499 4.706990 3.511145 2.170117 1.092910 48 H 5.863055 4.236843 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402411 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322710 5.203254 4.267217 1.428714 2.798528 24 C 5.541160 4.942219 3.762451 2.451143 2.423824 25 C 4.158089 3.762407 2.485259 3.716555 1.401822 26 C 3.860723 6.240608 5.749115 10.280738 6.755625 27 C 4.868213 7.229871 6.544557 10.511701 7.359634 28 C 6.122551 8.522673 7.897234 11.845926 8.739210 29 C 6.573674 8.983933 8.545519 12.897394 9.538583 30 C 5.869205 8.214728 7.958902 12.719309 9.088072 31 C 4.527936 6.853059 6.606901 11.479756 7.760381 32 H 6.768702 7.947579 7.061825 8.905541 7.158323 33 H 5.721198 7.616155 7.214116 11.288142 8.079304 34 H 2.422901 4.170345 3.155136 7.093129 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737532 2.728299 4.581524 2.162659 38 H 6.862919 5.066087 4.646227 2.674004 3.406726 39 H 6.183361 5.881622 4.632053 2.674491 3.407310 40 H 3.779868 4.033610 2.685885 4.591029 2.151809 41 H 4.884953 7.125618 6.264540 9.746004 6.892772 42 H 7.638022 10.050824 9.622083 13.914804 10.608963 43 H 6.515104 8.776849 8.662130 13.614708 9.866077 44 H 3.376581 5.133025 5.001293 9.872360 6.121692 45 H 2.554309 3.921062 3.532125 8.118763 4.475659 46 H 2.763849 4.791628 4.182430 8.565480 5.078077 47 H 2.689319 4.480373 4.393036 9.430297 5.579067 48 H 3.434345 5.703682 5.399194 10.233757 6.521353 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029847 9.069992 9.021703 7.912354 6.702392 27 C 8.693033 9.599568 9.351459 8.128494 7.044656 28 C 10.075790 10.982460 10.709934 9.465131 8.405902 29 C 10.838901 11.845220 11.698924 10.508766 9.368185 30 C 10.323007 11.429359 11.445987 10.350500 9.120792 31 C 8.969685 10.099955 10.178105 9.135053 7.873465 32 H 7.941607 8.390482 8.112789 7.341066 6.832613 33 H 9.098828 10.063511 10.119926 9.215093 8.157215 34 H 5.100704 5.995091 5.839870 4.721999 3.527766 35 H 6.800799 8.069976 8.397398 7.540826 6.166305 36 H 2.928279 4.248910 5.272155 5.287107 4.290829 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243790 9.035671 8.656317 7.381282 6.398772 42 H 11.916182 12.911446 12.736226 11.525487 10.406910 43 H 11.054671 12.213225 12.312800 11.263154 10.000806 44 H 7.088509 8.245596 8.554951 7.776865 6.541026 45 H 5.419297 6.517932 6.812207 6.091251 4.901670 46 H 6.433157 7.420174 7.299498 6.144470 4.914614 47 H 6.774084 7.930471 8.086540 7.124221 5.812749 48 H 7.825954 8.928231 8.927647 7.816071 6.534602 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616413 5.599617 6.417004 7.180004 7.193850 33 H 3.148719 3.672854 4.081464 4.071346 3.593903 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762325 4.039863 4.996961 5.053683 4.100611 36 H 7.294807 8.306131 9.593838 10.024559 9.210676 37 H 8.335377 9.139810 10.509616 11.159119 10.518768 38 H 10.049412 10.624563 12.009671 12.843059 12.381090 39 H 8.133789 8.164807 9.447027 10.583117 10.566921 40 H 5.881154 6.106797 7.445570 8.456906 8.301530 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986491 4.051487 45 H 3.459967 4.486534 5.711443 6.135411 5.431570 46 H 3.321366 3.651432 4.732406 5.437926 5.220940 47 H 4.003989 4.723035 5.635119 5.956180 5.402028 48 H 2.662834 3.187478 3.923731 4.232047 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461389 0.000000 33 H 3.094391 4.161931 0.000000 34 H 4.431121 5.027103 4.973614 0.000000 35 H 2.829546 7.117574 4.765973 3.474297 0.000000 36 H 7.850984 8.752877 8.539065 5.212963 5.205184 37 H 9.142006 8.404814 9.278351 5.630760 6.814904 38 H 11.035613 9.150793 10.906222 7.019729 8.938900 39 H 9.428999 7.387182 9.488344 5.010020 8.078560 40 H 7.113635 6.460481 7.566524 2.739813 5.624307 41 H 3.368901 5.262048 4.237071 3.170741 4.520415 42 H 3.389606 7.959817 4.838316 6.929723 6.060566 43 H 2.135761 7.983203 4.096218 6.552580 4.572750 44 H 2.806688 5.154059 2.676414 3.641911 2.556702 45 H 4.104506 4.599348 3.786179 2.555164 3.024887 46 H 4.246018 7.406214 6.245698 2.639179 3.062187 47 H 4.424281 8.587439 6.821976 3.870541 2.512196 48 H 3.062406 7.870329 5.725515 3.736738 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305421 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301680 4.959124 4.305556 0.000000 40 H 4.763513 4.299982 4.958066 2.472566 0.000000 41 H 8.202637 8.801423 10.082434 7.315665 5.415774 42 H 11.087561 12.242245 13.914592 11.558309 9.475469 43 H 9.723636 11.167251 13.133734 11.531784 9.223266 44 H 6.023671 7.103572 9.054921 8.290255 6.096519 45 H 4.826186 5.525975 7.338615 6.660579 4.587186 46 H 5.803034 6.868186 8.444840 6.372300 4.036968 47 H 5.371080 6.958206 8.858613 7.544213 5.157728 48 H 6.700418 8.105698 9.917325 8.081548 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490509 6.393067 6.056205 4.762102 4.404147 47 H 4.891496 6.870120 5.981904 4.903612 4.822735 48 H 3.550665 5.128922 4.541796 4.411929 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561373145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000039 0.000002 -0.000007 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2788 366. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000112 0.000000594 0.000000320 2 9 0.000000353 0.000001064 0.000000677 3 9 -0.000000352 0.000000457 -0.000000065 4 8 -0.000000025 0.000000042 -0.000000187 5 7 0.000000487 -0.000000047 0.000000208 6 7 0.000000898 -0.000000644 0.000000497 7 7 0.000000745 -0.000000563 0.000000518 8 7 -0.000000114 -0.000000023 -0.000000333 9 7 -0.000000468 -0.000002064 -0.000001156 10 6 0.000000878 -0.000000622 0.000000241 11 6 0.000001084 0.000000082 0.000000500 12 6 0.000000327 0.000000081 0.000000321 13 6 0.000000055 0.000000391 0.000000169 14 6 -0.000000198 0.000000445 0.000000153 15 6 -0.000000533 0.000000880 -0.000000045 16 6 -0.000000281 0.000000548 0.000000125 17 6 -0.000000175 0.000000249 -0.000000003 18 6 -0.000000167 -0.000000077 -0.000000044 19 6 -0.000000420 -0.000001699 -0.000000984 20 6 -0.000000162 -0.000000550 -0.000000356 21 6 -0.000000095 -0.000000686 -0.000000314 22 6 -0.000000144 -0.000001151 -0.000000576 23 6 -0.000000286 -0.000001362 -0.000000715 24 6 -0.000000448 -0.000001105 -0.000000735 25 6 -0.000000379 -0.000000761 -0.000000609 26 6 -0.000000031 0.000000575 0.000000254 27 6 -0.000000105 0.000000395 0.000000021 28 6 -0.000000209 0.000000650 0.000000093 29 6 -0.000000032 0.000000977 0.000000380 30 6 0.000000150 0.000001118 0.000000566 31 6 0.000000075 0.000000950 0.000000420 32 1 0.000000904 -0.000001082 0.000000219 33 1 0.000000895 0.000000169 0.000000741 34 1 -0.000000165 -0.000000234 -0.000000017 35 1 -0.000000020 0.000000888 0.000000336 36 1 -0.000000032 0.000000127 0.000000057 37 1 0.000000038 -0.000000580 -0.000000181 38 1 -0.000000077 -0.000001272 -0.000000543 39 1 -0.000000590 -0.000001292 -0.000000948 40 1 -0.000000472 -0.000000577 -0.000000600 41 1 -0.000000280 0.000000125 -0.000000120 42 1 -0.000000064 0.000001125 0.000000410 43 1 0.000000245 0.000001404 0.000000735 44 1 0.000000545 0.000000465 0.000000628 45 1 0.000000524 0.000000037 0.000000365 46 1 -0.000000710 0.000000548 -0.000000289 47 1 -0.000000692 0.000001013 -0.000000102 48 1 -0.000000588 0.000000996 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000607 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 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 26 DE= 6.82D-12 DEPred=-9.58D-12 R=-7.12D-01 Trust test=-7.12D-01 RLast= 7.99D-05 DXMaxT set to 5.30D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00299 0.00326 0.00419 0.00717 Eigenvalues --- 0.00827 0.00953 0.01174 0.01351 0.01631 Eigenvalues --- 0.01804 0.01897 0.02047 0.02073 0.02079 Eigenvalues --- 0.02139 0.02147 0.02182 0.02183 0.02189 Eigenvalues --- 0.02194 0.02210 0.02218 0.02221 0.02236 Eigenvalues --- 0.02243 0.02262 0.02267 0.02300 0.02426 Eigenvalues --- 0.02494 0.02508 0.03250 0.04579 0.04695 Eigenvalues --- 0.04922 0.05137 0.05437 0.05550 0.05611 Eigenvalues --- 0.05764 0.05916 0.06624 0.06868 0.07244 Eigenvalues --- 0.07400 0.08540 0.08578 0.09725 0.12700 Eigenvalues --- 0.14977 0.15559 0.15734 0.15868 0.15954 Eigenvalues --- 0.15995 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16012 0.16046 0.16133 0.16784 0.18225 Eigenvalues --- 0.18961 0.19603 0.20786 0.22001 0.22160 Eigenvalues --- 0.22471 0.22913 0.23274 0.23373 0.23952 Eigenvalues --- 0.24419 0.24615 0.24858 0.24983 0.25006 Eigenvalues --- 0.25121 0.25220 0.25789 0.25933 0.27247 Eigenvalues --- 0.27793 0.29413 0.29794 0.30648 0.31543 Eigenvalues --- 0.32908 0.33609 0.34456 0.34520 0.34565 Eigenvalues --- 0.34666 0.34724 0.34809 0.35305 0.35381 Eigenvalues --- 0.35419 0.35471 0.35475 0.35494 0.35514 Eigenvalues --- 0.35797 0.35856 0.35968 0.36497 0.36675 Eigenvalues --- 0.40326 0.40373 0.41014 0.41826 0.42435 Eigenvalues --- 0.43015 0.44328 0.45507 0.46065 0.46715 Eigenvalues --- 0.46872 0.46963 0.47515 0.47673 0.48010 Eigenvalues --- 0.48087 0.48802 0.49479 0.51818 0.52517 Eigenvalues --- 0.52928 0.54273 0.54822 0.56995 0.59572 Eigenvalues --- 0.63195 0.68252 1.26444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.38303651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74466630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 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0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 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=-1.358604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976758 6.695604 2 9 0 -1.994328 10.815304 2.800162 3 9 0 2.387426 9.359484 -0.035679 4 8 0 1.081008 8.426310 4.480076 5 7 0 1.111728 11.204397 5.090335 6 7 0 2.122935 10.931878 5.939910 7 7 0 2.690447 12.624083 4.552335 8 7 0 -0.489788 7.380857 6.490498 9 7 0 3.765617 4.212177 11.970150 10 6 0 3.042710 11.808000 5.577954 11 6 0 1.467074 12.210277 4.272034 12 6 0 -0.110317 10.433981 5.116346 13 6 0 -0.055211 9.193694 4.184463 14 6 0 -1.352948 8.343000 4.379192 15 6 0 -1.366355 7.119125 3.456268 16 6 0 -1.476123 7.894309 5.808617 17 6 0 -2.183974 7.277376 8.050636 18 6 0 -0.864730 7.031737 7.769232 19 6 0 2.980439 4.692229 11.259923 20 6 0 0.122830 6.437034 8.679361 21 6 0 -0.115438 6.360036 10.059236 22 6 0 0.815425 5.786358 10.908631 23 6 0 2.015154 5.281921 10.387162 24 6 0 2.268678 5.360017 9.011466 25 6 0 1.328021 5.933058 8.170807 26 6 0 0.069227 9.646551 2.735066 27 6 0 1.185623 9.289120 1.978591 28 6 0 1.300297 9.719477 0.666061 29 6 0 0.336645 10.505349 0.054530 30 6 0 -0.781842 10.868897 0.796896 31 6 0 -0.894626 10.438574 2.108513 32 1 0 4.000362 11.863026 6.078349 33 1 0 0.811852 12.606944 3.508980 34 1 0 0.897434 7.979334 5.329614 35 1 0 -2.211482 8.977563 4.142636 36 1 0 -2.733967 7.070052 8.957441 37 1 0 -1.029345 6.766626 10.479627 38 1 0 0.623672 5.733768 11.974866 39 1 0 3.197053 4.969411 8.608669 40 1 0 1.518869 5.987195 7.104876 41 1 0 1.958416 8.674979 2.423759 42 1 0 0.460281 10.822954 -0.974652 43 1 0 -1.568519 11.481838 0.371002 44 1 0 -0.941625 11.084358 4.839495 45 1 0 -0.251097 10.109716 6.148896 46 1 0 -0.485596 6.498872 3.638255 47 1 0 -2.260931 6.517513 3.635843 48 1 0 -1.365844 7.427491 2.407934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710064 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441524 3.878643 5.595277 2.844491 0.000000 6 N 5.931763 5.179137 6.184662 3.081331 1.348549 7 N 7.626904 5.318732 5.639087 4.496312 2.190275 8 N 2.553697 5.260955 7.401642 2.757203 4.375473 9 N 9.342771 12.683332 13.135224 9.003735 10.161994 10 C 7.212082 5.837236 6.159343 4.060719 2.081057 11 C 6.590541 4.011690 5.246948 3.809296 1.344501 12 C 4.083916 3.009919 5.825515 2.419677 1.444857 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874923 2.437470 3.842908 15 C 3.712533 3.806122 5.594977 2.957448 5.049804 16 C 1.734592 4.225109 7.157482 2.930353 4.262580 17 C 1.713029 6.334065 9.519525 4.972832 5.920011 18 C 2.540625 6.346891 8.769923 4.068080 5.337974 19 C 8.183119 11.567537 12.236240 7.969788 9.163200 20 C 3.979654 7.629979 9.466838 4.744398 6.048700 21 C 4.695206 8.722029 10.824432 6.068607 7.047251 22 C 6.069208 9.946471 11.619653 6.954581 7.955848 23 C 6.759194 10.210624 11.198247 6.756736 7.996767 24 C 6.292592 9.301273 9.892456 5.598769 7.132362 25 C 4.977818 7.982365 8.955956 4.460809 6.109264 26 C 5.260948 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654682 28 C 7.588211 4.075509 1.343088 4.033246 4.670625 29 C 7.835508 3.614970 2.350925 4.945901 5.142835 30 C 6.922660 2.342237 3.607737 4.796067 4.704443 31 C 5.602350 1.352646 4.066185 3.684650 3.674670 32 H 7.999587 6.912347 6.800781 4.784153 3.123167 33 H 6.771561 3.403975 5.058956 4.300369 2.134888 34 H 4.096398 4.775264 5.736833 0.977344 3.241020 35 H 2.843640 2.286194 6.225282 3.355329 4.111040 36 H 2.447687 7.244727 10.599358 6.036578 6.843734 37 H 4.419058 8.734825 11.356447 6.572880 7.302224 38 H 6.765841 10.809770 12.669248 7.976893 8.806972 39 H 7.118194 9.739797 9.728977 5.785592 7.456695 40 H 4.922039 7.360962 7.944448 3.609789 5.607436 41 H 6.555247 4.510749 2.588713 2.249471 3.771666 42 H 8.869204 4.502709 2.595632 5.990264 6.111788 43 H 7.364438 2.554682 4.507690 5.765478 5.434409 44 H 4.146606 2.310725 6.150211 3.359381 2.072098 45 H 3.494418 3.840668 6.765621 2.719066 2.043569 46 H 4.204343 4.648684 5.471302 2.622580 5.177060 47 H 3.462158 4.386393 6.569939 3.940151 5.954600 48 H 4.608851 3.467869 4.877590 3.358348 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442884 6.431313 0.000000 9 N 9.176959 11.266771 7.627292 0.000000 10 C 1.320828 1.357194 5.736799 9.953857 0.000000 11 C 2.201424 1.321532 5.663408 11.336397 2.085638 12 C 2.431784 3.599852 3.369549 10.035354 3.470243 13 C 3.293508 4.409256 2.965305 10.001558 4.286435 14 C 4.606505 5.891239 2.475556 10.044204 5.724077 15 C 5.734170 6.925574 3.169137 10.357300 6.776942 16 C 4.711400 6.427233 1.304397 8.888105 5.982478 17 C 6.029927 8.036503 2.305430 7.756008 7.345675 18 C 5.242486 7.366277 1.377543 6.858406 6.548471 19 C 8.244457 10.391831 6.482176 1.162487 9.106198 20 C 5.631042 7.867946 2.461142 5.389729 6.855049 21 C 6.548351 8.799843 3.730697 4.829853 7.728913 22 C 7.271461 9.522221 4.875029 3.508347 8.344884 23 C 7.191084 9.402583 5.085691 2.591201 8.171540 24 C 6.364066 8.533956 4.248319 3.508870 7.346061 25 C 5.531455 7.727830 2.867750 4.830974 6.646652 26 C 4.017562 4.363366 4.421441 11.335012 4.647093 27 C 4.389676 4.473325 5.177429 11.500563 4.769585 28 C 5.473584 5.047017 6.526684 12.813687 5.614679 29 C 6.165262 5.500880 7.201883 13.904814 6.287122 30 C 5.906970 5.407476 6.683474 13.777986 6.194161 31 C 4.901900 4.858134 5.358668 12.559369 5.423556 32 H 2.100222 2.150303 6.357763 9.659395 1.081906 33 H 3.230202 2.148954 6.155949 12.279586 3.145742 34 H 3.254510 5.039123 1.905311 8.155651 4.395744 35 H 5.082983 6.123224 3.320565 10.940958 6.138244 36 H 6.899906 8.926169 3.349440 7.712876 8.199944 37 H 6.920638 9.125758 4.072045 5.633695 8.125484 38 H 8.104865 10.336439 5.833609 3.490999 9.147050 39 H 6.620198 8.677817 4.888201 3.492309 7.481667 40 H 5.115851 7.206688 2.520805 5.645303 6.207685 41 H 4.181384 4.545562 4.920042 10.691873 4.576074 42 H 7.112486 6.226179 8.275212 14.906224 7.111674 43 H 6.703881 6.076764 7.445128 14.691535 6.962913 44 H 3.259708 3.955397 4.079937 10.965000 4.116298 45 H 2.521042 4.186136 2.760495 9.208797 3.749574 46 H 5.635033 6.959957 2.985500 9.629239 6.663198 47 H 6.634277 7.914942 3.468626 10.540138 7.738841 48 H 6.076773 6.932282 4.175761 11.318397 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380058 1.552339 0.000000 14 C 4.787466 2.541600 1.563880 0.000000 15 C 5.883334 3.914302 2.559922 1.532918 0.000000 16 C 5.445281 2.965570 2.518982 1.503247 2.479214 17 C 7.207045 4.782706 4.811570 3.912245 4.669236 18 C 6.669706 4.379750 4.263795 3.667443 4.342916 19 C 10.375063 8.959020 8.918548 8.913520 9.256429 20 C 7.386600 5.359573 5.275887 4.929714 5.473904 21 C 8.379820 6.405406 6.522745 6.142188 6.763150 22 C 9.259363 7.483847 7.588306 7.339743 7.878715 23 C 9.257284 7.670910 7.619833 7.537242 7.927624 24 C 8.368444 6.824712 6.587679 6.593355 6.867908 25 C 7.390754 5.626443 5.332543 5.231803 5.558174 26 C 3.299839 2.514513 1.523586 2.534754 2.994813 27 C 3.724548 3.582691 2.532715 3.619719 3.661283 28 C 4.385765 4.722857 3.806967 4.766732 4.653828 29 C 4.687429 5.082012 4.350900 5.121833 5.092989 30 C 4.351265 4.392920 3.848364 4.420313 4.634081 31 C 3.660243 3.108411 2.562013 3.123695 3.613545 32 H 3.130640 4.457050 5.211507 6.628397 7.627683 33 H 1.081162 2.855834 3.585854 4.860540 5.904534 34 H 4.398164 2.662018 1.921868 2.469772 3.061719 35 H 4.898873 2.735719 2.167480 1.093485 2.153864 36 H 8.125497 5.740521 5.870853 4.948533 5.668834 37 H 8.625524 6.561928 6.816795 6.309119 7.040270 38 H 10.099016 8.346859 8.551162 8.270997 8.856972 39 H 8.615647 7.279872 6.927870 7.069093 7.210631 40 H 6.837721 5.136381 4.613911 4.607223 4.787288 41 H 4.019437 3.824103 2.724671 3.859929 3.813247 42 H 5.519603 6.130019 5.434766 6.172651 6.057062 43 H 4.996348 5.073721 4.697679 5.095524 5.347242 44 H 2.718738 1.091196 2.188471 2.810001 4.220993 45 H 3.299558 1.091388 2.176342 2.732620 4.175845 46 H 6.069163 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511144 2.170116 1.092910 48 H 5.863049 4.236842 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735050 6.607093 5.695924 0.000000 20 C 3.594645 2.534328 1.468769 4.227242 0.000000 21 C 4.719451 3.025695 2.501348 3.715869 1.402411 22 C 5.975349 4.403143 3.772230 2.451083 2.423368 23 C 6.322710 5.203256 4.267218 1.428714 2.798528 24 C 5.541157 4.942224 3.762452 2.451143 2.423824 25 C 4.158085 3.762412 2.485260 3.716555 1.401822 26 C 3.860722 6.240608 5.749117 10.280742 6.755628 27 C 4.868212 7.229871 6.544558 10.511703 7.359635 28 C 6.122550 8.522672 7.897234 11.845928 8.739212 29 C 6.573673 8.983932 8.545519 12.897397 9.538585 30 C 5.869204 8.214728 7.958903 12.719313 9.088074 31 C 4.527935 6.853059 6.606903 11.479761 7.760385 32 H 6.768705 7.947586 7.061838 8.905576 7.158345 33 H 5.721197 7.616161 7.214125 11.288162 8.079318 34 H 2.422901 4.170346 3.155138 7.093133 3.768223 35 H 2.118887 4.261907 4.330378 9.796729 5.699576 36 H 3.489508 1.080635 2.215256 6.603779 2.939274 37 H 4.825931 2.737523 2.728301 4.581523 2.162660 38 H 6.862923 5.066082 4.646228 2.674004 3.406726 39 H 6.183356 5.881629 4.632054 2.674491 3.407310 40 H 3.779861 4.033619 2.685886 4.591028 2.151809 41 H 4.884953 7.125618 6.264540 9.746005 6.892773 42 H 7.638021 10.050823 9.622083 13.914806 10.608965 43 H 6.515102 8.776848 8.662131 13.614713 9.866080 44 H 3.376581 5.133027 5.001300 9.872375 6.121703 45 H 2.554312 3.921068 3.532136 8.118779 4.475674 46 H 2.763849 4.791625 4.182422 8.565465 5.078066 47 H 2.689319 4.480369 4.393029 9.430282 5.579056 48 H 3.434345 5.703679 5.399190 10.233746 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789600 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029866 9.070009 9.021707 7.912343 6.702378 27 C 8.693050 9.599583 9.351462 8.128481 7.044641 28 C 10.075806 10.982475 10.709936 9.465117 8.405887 29 C 10.838918 11.845236 11.698926 10.508754 9.368171 30 C 10.323026 11.429377 11.445991 10.350488 9.120778 31 C 8.969704 10.099973 10.178110 9.135042 7.873452 32 H 7.941673 8.390551 8.112821 7.341052 6.832592 33 H 9.098878 10.063560 10.119945 9.215078 8.157194 34 H 5.100721 5.995106 5.839874 4.721988 3.527751 35 H 6.800808 8.069984 8.397400 7.540821 6.166299 36 H 2.928270 4.248905 5.272159 5.287116 4.290839 37 H 1.085021 2.132638 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873847 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243806 9.035685 8.656318 7.381268 6.398756 42 H 11.916198 12.911462 12.736228 11.525474 10.406896 43 H 11.054690 12.213243 12.312804 11.263144 10.000793 44 H 7.088547 8.245631 8.554965 7.776855 6.541011 45 H 5.419341 6.517972 6.812223 6.091241 4.901653 46 H 6.433140 7.420155 7.299484 6.144463 4.914609 47 H 6.774062 7.930448 8.086526 7.124218 5.812750 48 H 7.825944 8.928219 8.927637 7.816063 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616416 5.599622 6.417010 7.180008 7.193852 33 H 3.148708 3.672840 4.081450 4.071333 3.593893 34 H 3.193309 3.609425 4.993908 5.875521 5.631614 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294806 8.306130 9.593838 10.024558 9.210675 37 H 8.335410 9.139840 10.509644 11.159150 10.518801 38 H 10.049438 10.624587 12.009695 12.843083 12.381117 39 H 8.133766 8.164782 9.447001 10.583092 10.566898 40 H 5.881122 6.106763 7.445538 8.456876 8.301500 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991596 4.930178 4.986493 4.051489 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321365 3.651430 4.732404 5.437924 5.220939 47 H 4.003987 4.723031 5.635115 5.956176 5.402025 48 H 2.662832 3.187473 3.923727 4.232043 3.844448 31 32 33 34 35 31 C 0.000000 32 H 6.461390 0.000000 33 H 3.094383 4.161930 0.000000 34 H 4.431121 5.027110 4.973612 0.000000 35 H 2.829544 7.117576 4.765971 3.474297 0.000000 36 H 7.850983 8.752883 8.539072 5.212965 5.205184 37 H 9.142040 8.404909 9.278429 5.630788 6.814920 38 H 11.035640 9.150889 10.906292 7.019750 8.938911 39 H 9.428976 7.387134 9.488304 5.009998 8.078550 40 H 7.113605 6.460415 7.566467 2.739772 5.624294 41 H 3.368901 5.262054 4.237059 3.170740 4.520414 42 H 3.389606 7.959821 4.838304 6.929722 6.060563 43 H 2.135761 7.983204 4.096210 6.552579 4.572748 44 H 2.806689 5.154059 2.676420 3.641913 2.556703 45 H 4.104507 4.599345 3.786182 2.555166 3.024890 46 H 4.246018 7.406215 6.245689 2.639173 3.062187 47 H 4.424279 8.587441 6.821969 3.870536 2.512196 48 H 3.062405 7.870330 5.725505 3.736733 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305396 0.000000 38 H 4.707892 2.456624 0.000000 39 H 6.301693 4.959123 4.305556 0.000000 40 H 4.763528 4.299983 4.958065 2.472565 0.000000 41 H 8.202637 8.801450 10.082455 7.315638 5.415740 42 H 11.087560 12.242275 13.914616 11.558284 9.475439 43 H 9.723635 11.167284 13.133761 11.531762 9.223238 44 H 6.023672 7.103632 9.054971 8.290229 6.096479 45 H 4.826192 5.526042 7.338669 6.660551 4.587140 46 H 5.803031 6.868168 8.444818 6.372297 4.036973 47 H 5.371077 6.958178 8.858584 7.544216 5.157743 48 H 6.700416 8.105689 9.917312 8.081541 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477848 5.986483 4.529726 0.000000 45 H 4.562572 7.194422 6.082959 1.772368 0.000000 46 H 3.490506 6.393065 6.056205 4.762102 4.404146 47 H 4.891492 6.870115 5.981901 4.903612 4.822737 48 H 3.550660 5.128918 4.541795 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656477 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9558909578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000050 -0.000002 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3130 1512. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2200 1114. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 0.000000636 0.000000251 2 9 0.000000330 0.000001076 0.000000621 3 9 -0.000000335 0.000000476 -0.000000078 4 8 -0.000000075 -0.000000009 -0.000000228 5 7 0.000000695 -0.000000247 0.000000460 6 7 0.000000541 -0.000000386 0.000000187 7 7 0.000001177 -0.000000332 0.000000440 8 7 -0.000000191 0.000000091 0.000000025 9 7 -0.000000424 -0.000002072 -0.000001121 10 6 0.000000787 -0.000000872 0.000000322 11 6 0.000000680 -0.000000199 0.000000738 12 6 0.000000626 0.000000146 0.000000369 13 6 0.000000087 0.000000527 0.000000159 14 6 -0.000000145 0.000000605 0.000000134 15 6 -0.000000592 0.000000757 -0.000000067 16 6 -0.000000209 0.000000301 0.000000008 17 6 0.000000036 0.000000234 -0.000000069 18 6 -0.000000146 -0.000000246 -0.000000086 19 6 -0.000000419 -0.000001729 -0.000000984 20 6 -0.000000242 -0.000000473 -0.000000388 21 6 -0.000000113 -0.000000730 -0.000000408 22 6 -0.000000029 -0.000001112 -0.000000546 23 6 -0.000000392 -0.000001297 -0.000000745 24 6 -0.000000513 -0.000001163 -0.000000798 25 6 -0.000000339 -0.000000759 -0.000000528 26 6 0.000000055 0.000000515 0.000000206 27 6 -0.000000158 0.000000409 0.000000042 28 6 -0.000000217 0.000000599 0.000000177 29 6 -0.000000019 0.000000983 0.000000330 30 6 0.000000120 0.000001140 0.000000526 31 6 0.000000104 0.000000953 0.000000512 32 1 0.000000947 -0.000001034 0.000000230 33 1 0.000000811 0.000000293 0.000000630 34 1 -0.000000223 -0.000000141 -0.000000032 35 1 -0.000000006 0.000000924 0.000000349 36 1 0.000000015 0.000000165 0.000000064 37 1 0.000000074 -0.000000526 -0.000000173 38 1 -0.000000041 -0.000001233 -0.000000536 39 1 -0.000000609 -0.000001327 -0.000000927 40 1 -0.000000508 -0.000000643 -0.000000571 41 1 -0.000000289 0.000000142 -0.000000138 42 1 -0.000000065 0.000001136 0.000000403 43 1 0.000000231 0.000001423 0.000000727 44 1 0.000000623 0.000000433 0.000000591 45 1 0.000000464 0.000000038 0.000000335 46 1 -0.000000708 0.000000549 -0.000000286 47 1 -0.000000722 0.000000982 -0.000000108 48 1 -0.000000601 0.000000997 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000046 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 DE= 2.82D-11 DEPred=-1.36D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00294 0.00325 0.00416 0.00710 Eigenvalues --- 0.00816 0.00958 0.01185 0.01336 0.01631 Eigenvalues --- 0.01804 0.01901 0.02050 0.02073 0.02079 Eigenvalues --- 0.02139 0.02148 0.02183 0.02184 0.02189 Eigenvalues --- 0.02194 0.02210 0.02219 0.02220 0.02237 Eigenvalues --- 0.02244 0.02262 0.02267 0.02300 0.02428 Eigenvalues --- 0.02494 0.02509 0.03253 0.04591 0.04692 Eigenvalues --- 0.04949 0.05134 0.05434 0.05550 0.05610 Eigenvalues --- 0.05802 0.05920 0.06628 0.06863 0.07245 Eigenvalues --- 0.07398 0.08556 0.08583 0.09736 0.12694 Eigenvalues --- 0.14916 0.15566 0.15739 0.15891 0.15956 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16012 0.16048 0.16130 0.16774 0.18294 Eigenvalues --- 0.18972 0.19640 0.20772 0.22013 0.22201 Eigenvalues --- 0.22525 0.22912 0.23269 0.23375 0.23948 Eigenvalues --- 0.24450 0.24623 0.24855 0.24979 0.25008 Eigenvalues --- 0.25128 0.25235 0.25780 0.25954 0.27249 Eigenvalues --- 0.27782 0.29405 0.29784 0.30632 0.31546 Eigenvalues --- 0.32852 0.33609 0.34456 0.34520 0.34562 Eigenvalues --- 0.34663 0.34734 0.34809 0.35296 0.35369 Eigenvalues --- 0.35419 0.35469 0.35473 0.35494 0.35512 Eigenvalues --- 0.35786 0.35856 0.35969 0.36488 0.36713 Eigenvalues --- 0.40337 0.40347 0.40994 0.41828 0.42434 Eigenvalues --- 0.43018 0.44351 0.45508 0.46036 0.46700 Eigenvalues --- 0.46882 0.46967 0.47499 0.47676 0.48009 Eigenvalues --- 0.48089 0.48731 0.49467 0.51861 0.52450 Eigenvalues --- 0.52980 0.54242 0.54817 0.56977 0.59569 Eigenvalues --- 0.63120 0.68288 1.26436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.35655206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77643249D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25675 0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 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-1.07827 D48 -0.01180 -0.00000 0.00000 -0.00000 -0.00000 -0.01180 D49 -3.13816 -0.00000 0.00000 -0.00000 -0.00000 -3.13816 D50 2.06941 0.00000 0.00000 -0.00000 -0.00000 2.06941 D51 -1.05695 0.00000 0.00000 -0.00000 -0.00000 -1.05695 D52 -2.11145 -0.00000 0.00000 -0.00000 -0.00000 -2.11145 D53 1.04538 -0.00000 0.00000 -0.00000 -0.00000 1.04538 D54 1.00736 -0.00000 0.00000 -0.00000 -0.00000 1.00736 D55 3.10232 -0.00000 0.00000 0.00000 0.00000 3.10232 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13030 0.00000 0.00000 -0.00000 -0.00000 -1.13030 D58 0.96465 0.00000 0.00000 0.00000 0.00000 0.96465 D59 3.05525 0.00000 0.00000 0.00000 0.00000 3.05525 D60 3.08705 -0.00000 0.00000 -0.00000 -0.00000 3.08705 D61 -1.10118 -0.00000 0.00000 0.00000 0.00000 -1.10118 D62 0.98942 -0.00000 0.00000 0.00000 0.00000 0.98942 D63 2.36326 -0.00000 0.00000 -0.00000 -0.00000 2.36326 D64 -0.80571 -0.00000 0.00000 0.00001 0.00001 -0.80570 D65 -1.77091 -0.00000 0.00000 -0.00000 -0.00000 -1.77091 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0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.689007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976740 6.695593 2 9 0 -1.994330 10.815300 2.800162 3 9 0 2.387435 9.359505 -0.035674 4 8 0 1.081007 8.426304 4.480072 5 7 0 1.111721 11.204389 5.090345 6 7 0 2.122930 10.931864 5.939916 7 7 0 2.690436 12.624085 4.552359 8 7 0 -0.489788 7.380848 6.490490 9 7 0 3.765622 4.212197 11.970154 10 6 0 3.042702 11.807991 5.577968 11 6 0 1.467063 12.210279 4.272055 12 6 0 -0.110322 10.433970 5.116349 13 6 0 -0.055212 9.193688 4.184460 14 6 0 -1.352948 8.342991 4.379184 15 6 0 -1.366353 7.119120 3.456255 16 6 0 -1.476125 7.894294 5.808607 17 6 0 -2.183974 7.277365 8.050628 18 6 0 -0.864729 7.031729 7.769224 19 6 0 2.980443 4.692245 11.259926 20 6 0 0.122832 6.437034 8.679356 21 6 0 -0.115412 6.360093 10.059238 22 6 0 0.815453 5.786421 10.908636 23 6 0 2.015157 5.281932 10.387162 24 6 0 2.268657 5.359970 9.011459 25 6 0 1.328000 5.933007 8.170796 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185627 9.289127 1.978592 28 6 0 1.300303 9.719492 0.666065 29 6 0 0.336651 10.505364 0.054535 30 6 0 -0.781838 10.868907 0.796900 31 6 0 -0.894625 10.438576 2.108515 32 1 0 4.000354 11.863015 6.078363 33 1 0 0.811839 12.606953 3.509006 34 1 0 0.897433 7.979326 5.329609 35 1 0 -2.211483 8.977554 4.142630 36 1 0 -2.733966 7.070038 8.957434 37 1 0 -1.029298 6.766727 10.479631 38 1 0 0.623720 5.733876 11.974878 39 1 0 3.197013 4.969323 8.608657 40 1 0 1.518828 5.987101 7.104860 41 1 0 1.958420 8.674986 2.423759 42 1 0 0.460289 10.822976 -0.974645 43 1 0 -1.568516 11.481848 0.371007 44 1 0 -0.941630 11.084347 4.839498 45 1 0 -0.251105 10.109700 6.148898 46 1 0 -0.485594 6.498866 3.638240 47 1 0 -2.260930 6.517506 3.635827 48 1 0 -1.365842 7.427489 2.407922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634306 4.241120 4.792659 0.000000 5 N 5.441520 3.878644 5.595276 2.844492 0.000000 6 N 5.931760 5.179138 6.184655 3.081328 1.348549 7 N 7.626900 5.318734 5.639090 4.496316 2.190276 8 N 2.553697 5.260953 7.401643 2.757201 4.375466 9 N 9.342770 12.683326 13.135223 9.003732 10.161974 10 C 7.212079 5.837237 6.159338 4.060719 2.081057 11 C 6.590536 4.011692 5.246954 3.809302 1.344501 12 C 4.083912 3.009920 5.825514 2.419678 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002831 5.874925 2.437470 3.842908 15 C 3.712534 3.806122 5.594982 2.957449 5.049805 16 C 1.734592 4.225110 7.157483 2.930352 4.262579 17 C 1.713029 6.334062 9.519526 4.972830 5.920000 18 C 2.540625 6.346887 8.769923 4.068077 5.337962 19 C 8.183118 11.567531 12.236240 7.969785 9.163180 20 C 3.979654 7.629974 9.466838 4.744394 6.048684 21 C 4.695207 8.722006 10.824416 6.068586 7.047195 22 C 6.069209 9.946449 11.619638 6.954562 7.955794 23 C 6.759192 10.210618 11.198246 6.756732 7.996747 24 C 6.292589 9.301285 9.892472 5.598784 7.132382 25 C 4.977816 7.982379 8.955973 4.460827 6.109290 26 C 5.260948 2.372442 3.624015 2.357488 3.010148 27 C 6.418414 3.621645 2.346607 2.648171 3.654682 28 C 7.588212 4.075509 1.343088 4.033246 4.670625 29 C 7.835510 3.614969 2.350925 4.945901 5.142835 30 C 6.922661 2.342237 3.607737 4.796067 4.704444 31 C 5.602350 1.352646 4.066185 3.684650 3.674671 32 H 7.999583 6.912347 6.800774 4.784152 3.123167 33 H 6.771556 3.403978 5.058970 4.300378 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241018 35 H 2.843640 2.286195 6.225284 3.355329 4.111039 36 H 2.447688 7.244725 10.599358 6.036575 6.843722 37 H 4.419060 8.734785 11.356417 6.572845 7.302138 38 H 6.765842 10.809739 12.669224 7.976866 8.806897 39 H 7.118191 9.739821 9.729007 5.785621 7.456742 40 H 4.922034 7.360993 7.944483 3.609835 5.607504 41 H 6.555248 4.510749 2.588713 2.249470 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111787 43 H 7.364438 2.554682 4.507690 5.765478 5.434409 44 H 4.146603 2.310726 6.150208 3.359381 2.072097 45 H 3.494413 3.840668 6.765620 2.719067 2.043569 46 H 4.204344 4.648684 5.471307 2.622581 5.177062 47 H 3.462160 4.386394 6.569945 3.940152 5.954601 48 H 4.608852 3.467869 4.877596 3.358348 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442875 6.431308 0.000000 9 N 9.176935 11.266746 7.627292 0.000000 10 C 1.320828 1.357194 5.736792 9.953830 0.000000 11 C 2.201424 1.321532 5.663403 11.336376 2.085638 12 C 2.431784 3.599852 3.369542 10.035340 3.470243 13 C 3.293506 4.409258 2.965303 10.001552 4.286434 14 C 4.606504 5.891240 2.475556 10.044205 5.724077 15 C 5.734168 6.925578 3.169141 10.357309 6.776943 16 C 4.711398 6.427232 1.304397 8.888105 5.982476 17 C 6.029916 8.036491 2.305430 7.756006 7.345663 18 C 5.242473 7.366265 1.377543 6.858406 6.548458 19 C 8.244433 10.391807 6.482176 1.162487 9.106172 20 C 5.631022 7.867928 2.461142 5.389728 6.855029 21 C 6.548288 8.799778 3.730692 4.829853 7.728846 22 C 7.271400 9.522157 4.875025 3.508347 8.344817 23 C 7.191060 9.402561 5.085691 2.591201 8.171514 24 C 6.364088 8.533982 4.248323 3.508869 7.346086 25 C 5.531483 7.727862 2.867756 4.830973 6.646683 26 C 4.017559 4.363369 4.421439 11.335008 4.647092 27 C 4.389671 4.473329 5.177429 11.500561 4.769582 28 C 5.473579 5.047020 6.526684 12.813685 5.614675 29 C 6.165258 5.500882 7.201883 13.904811 6.287119 30 C 5.906967 5.407478 6.683474 13.777982 6.194159 31 C 4.901898 4.858136 5.358666 12.559364 5.423555 32 H 2.100222 2.150303 6.357755 9.659364 1.081906 33 H 3.230202 2.148954 6.155945 12.279567 3.145742 34 H 3.254504 5.039123 1.905309 8.155648 4.395740 35 H 5.082981 6.123225 3.320565 10.940957 6.138243 36 H 6.899894 8.926156 3.349440 7.712871 8.199931 37 H 6.920543 9.125658 4.072034 5.633697 8.125382 38 H 8.104780 10.336347 5.833603 3.490999 9.146955 39 H 6.620251 8.677877 4.888209 3.492308 7.481729 40 H 5.115927 7.206767 2.520817 5.645303 6.207766 41 H 4.181378 4.545566 4.920042 10.691871 4.576071 42 H 7.112481 6.226181 8.275212 14.906222 7.111670 43 H 6.703879 6.076765 7.445128 14.691530 6.962912 44 H 3.259708 3.955395 4.079931 10.964986 4.116297 45 H 2.521045 4.186136 2.760487 9.208782 3.749576 46 H 5.635031 6.959963 2.985504 9.629251 6.663199 47 H 6.634275 7.914946 3.468631 10.540151 7.738841 48 H 6.076771 6.932288 4.175764 11.318405 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380062 1.552339 0.000000 14 C 4.787469 2.541599 1.563881 0.000000 15 C 5.883339 3.914302 2.559923 1.532918 0.000000 16 C 5.445280 2.965568 2.518982 1.503247 2.479215 17 C 7.207033 4.782696 4.811567 3.912245 4.669241 18 C 6.669694 4.379740 4.263791 3.667443 4.342921 19 C 10.375042 8.959005 8.918543 8.913520 9.256438 20 C 7.386584 5.359560 5.275882 4.929714 5.473911 21 C 8.379761 6.405361 6.522722 6.142182 6.763162 22 C 9.259307 7.483807 7.588285 7.339739 7.878728 23 C 9.257265 7.670895 7.619828 7.537242 7.927632 24 C 8.368467 6.824727 6.587691 6.593361 6.867911 25 C 7.390783 5.626463 5.332559 5.231810 5.558175 26 C 3.299845 2.514513 1.523586 2.534754 2.994816 27 C 3.724555 3.582690 2.532715 3.619721 3.661287 28 C 4.385772 4.722856 3.806966 4.766733 4.653832 29 C 4.687434 5.082012 4.350900 5.121835 5.092993 30 C 4.351269 4.392920 3.848365 4.420314 4.634084 31 C 3.660247 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211506 6.628396 7.627683 33 H 1.081162 2.855834 3.585861 4.860544 5.904543 34 H 4.398166 2.662016 1.921867 2.469773 3.061722 35 H 4.898874 2.735719 2.167480 1.093485 2.153864 36 H 8.125484 5.740512 5.870850 4.948534 5.668839 37 H 8.625432 6.561859 6.816756 6.309106 7.040284 38 H 10.098935 8.346803 8.551131 8.270989 8.856987 39 H 8.615700 7.279907 6.927896 7.069104 7.210630 40 H 6.837793 5.136434 4.613950 4.607237 4.787281 41 H 4.019444 3.824102 2.724671 3.859931 3.813251 42 H 5.519607 6.130019 5.434767 6.172653 6.057066 43 H 4.996351 5.073721 4.697679 5.095525 5.347244 44 H 2.718735 1.091196 2.188470 2.810000 4.220992 45 H 3.299557 1.091388 2.176343 2.732619 4.175844 46 H 6.069170 4.220270 2.783100 2.168432 1.092506 47 H 6.834499 4.706990 3.511145 2.170117 1.092910 48 H 5.863056 4.236843 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715869 1.402411 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322710 5.203254 4.267217 1.428714 2.798527 24 C 5.541160 4.942219 3.762451 2.451143 2.423824 25 C 4.158089 3.762407 2.485259 3.716555 1.401822 26 C 3.860723 6.240606 5.749115 10.280738 6.755625 27 C 4.868213 7.229870 6.544557 10.511701 7.359633 28 C 6.122551 8.522672 7.897234 11.845926 8.739210 29 C 6.573674 8.983932 8.545518 12.897395 9.538583 30 C 5.869205 8.214727 7.958901 12.719309 9.088071 31 C 4.527935 6.853057 6.606900 11.479756 7.760381 32 H 6.768703 7.947574 7.061825 8.905547 7.158324 33 H 5.721197 7.616150 7.214115 11.288144 8.079304 34 H 2.422901 4.170344 3.155135 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066087 4.646227 2.674003 3.406726 39 H 6.183361 5.881622 4.632053 2.674491 3.407310 40 H 3.779868 4.033610 2.685885 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746004 6.892771 42 H 7.638022 10.050823 9.622082 13.914804 10.608963 43 H 6.515103 8.776847 8.662129 13.614709 9.866076 44 H 3.376580 5.133019 5.001291 9.872361 6.121691 45 H 2.554309 3.921056 3.532123 8.118764 4.475659 46 H 2.763849 4.791630 4.182429 8.565476 5.078075 47 H 2.689319 4.480377 4.393037 9.430294 5.579066 48 H 3.434345 5.703684 5.399194 10.233754 6.521352 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029845 9.069990 9.021703 7.912356 6.702394 27 C 8.693031 9.599566 9.351459 8.128496 7.044658 28 C 10.075788 10.982458 10.709934 9.465133 8.405904 29 C 10.838899 11.845218 11.698924 10.508769 9.368187 30 C 10.323005 11.429358 11.445987 10.350502 9.120794 31 C 8.969682 10.099953 10.178105 9.135055 7.873467 32 H 7.941602 8.390478 8.112794 7.341078 6.832624 33 H 9.098824 10.063508 10.119928 9.215100 8.157221 34 H 5.100702 5.995089 5.839870 4.722001 3.527769 35 H 6.800799 8.069976 8.397398 7.540826 6.166306 36 H 2.928279 4.248910 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243788 9.035669 8.656317 7.381284 6.398774 42 H 11.916179 12.911445 12.736226 11.525489 10.406912 43 H 11.054669 12.213223 12.312800 11.263156 10.000808 44 H 7.088504 8.245592 8.554951 7.776869 6.541030 45 H 5.419292 6.517929 6.812208 6.091255 4.901674 46 H 6.433157 7.420172 7.299495 6.144466 4.914609 47 H 6.774086 7.930471 8.086538 7.124217 5.812745 48 H 7.825953 8.928230 8.927645 7.816068 6.534599 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616414 5.599617 6.417004 7.180003 7.193850 33 H 3.148719 3.672854 4.081464 4.071345 3.593903 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039863 4.996960 5.053683 4.100611 36 H 7.294805 8.306130 9.593838 10.024558 9.210674 37 H 8.335373 9.139806 10.509612 11.159115 10.518764 38 H 10.049409 10.624560 12.009668 12.843056 12.381087 39 H 8.133793 8.164811 9.447030 10.583120 10.566925 40 H 5.881158 6.106801 7.445574 8.456910 8.301533 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651434 4.732408 5.437928 5.220942 47 H 4.003990 4.723035 5.635120 5.956181 5.402028 48 H 2.662835 3.187478 3.923732 4.232048 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461389 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027105 4.973616 0.000000 35 H 2.829545 7.117575 4.765973 3.474297 0.000000 36 H 7.850982 8.752870 8.539058 5.212962 5.205184 37 H 9.142002 8.404803 9.278342 5.630756 6.814903 38 H 11.035610 9.150786 10.906216 7.019726 8.938899 39 H 9.429002 7.387200 9.488355 5.010024 8.078560 40 H 7.113639 6.460498 7.566534 2.739819 5.624308 41 H 3.368901 5.262049 4.237072 3.170741 4.520415 42 H 3.389606 7.959816 4.838315 6.929723 6.060565 43 H 2.135761 7.983202 4.096217 6.552580 4.572749 44 H 2.806688 5.154059 2.676414 3.641911 2.556702 45 H 4.104506 4.599347 3.786179 2.555164 3.024888 46 H 4.246020 7.406215 6.245699 2.639177 3.062187 47 H 4.424281 8.587440 6.821976 3.870539 2.512196 48 H 3.062407 7.870330 5.725516 3.736736 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305423 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301679 4.959124 4.305556 0.000000 40 H 4.763512 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801419 10.082431 7.315669 5.415780 42 H 11.087560 12.242241 13.914589 11.558313 9.475473 43 H 9.723634 11.167247 13.133731 11.531787 9.223270 44 H 6.023664 7.103564 9.054915 8.290262 6.096527 45 H 4.826180 5.525966 7.338610 6.660586 4.587194 46 H 5.803036 6.868187 8.444839 6.372295 4.036962 47 H 5.371085 6.958210 8.858614 7.544206 5.157721 48 H 6.700420 8.105699 9.917324 8.081543 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490511 6.393069 6.056207 4.762102 4.404146 47 H 4.891496 6.870120 5.981904 4.903612 4.822736 48 H 3.550664 5.128923 4.541798 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561656270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000050 0.000004 -0.000010 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3137 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 4.98D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000083 0.000000572 0.000000324 2 9 0.000000360 0.000001061 0.000000662 3 9 -0.000000335 0.000000453 -0.000000076 4 8 -0.000000090 -0.000000007 -0.000000122 5 7 0.000000672 -0.000000007 0.000000343 6 7 0.000000734 -0.000000578 0.000000326 7 7 0.000000850 -0.000000443 0.000000449 8 7 -0.000000142 -0.000000087 -0.000000315 9 7 -0.000000500 -0.000002040 -0.000001183 10 6 0.000000884 -0.000000780 0.000000401 11 6 0.000000806 -0.000000101 0.000000465 12 6 0.000000425 0.000000191 0.000000347 13 6 0.000000071 0.000000367 0.000000134 14 6 -0.000000210 0.000000433 0.000000099 15 6 -0.000000525 0.000000902 -0.000000054 16 6 -0.000000162 0.000000613 0.000000169 17 6 -0.000000194 0.000000206 0.000000059 18 6 -0.000000133 0.000000020 -0.000000118 19 6 -0.000000312 -0.000001767 -0.000000892 20 6 -0.000000169 -0.000000579 -0.000000354 21 6 -0.000000101 -0.000000663 -0.000000341 22 6 -0.000000221 -0.000001127 -0.000000551 23 6 -0.000000294 -0.000001355 -0.000000729 24 6 -0.000000425 -0.000001098 -0.000000791 25 6 -0.000000457 -0.000000736 -0.000000628 26 6 -0.000000030 0.000000578 0.000000230 27 6 -0.000000152 0.000000402 0.000000065 28 6 -0.000000212 0.000000643 0.000000104 29 6 -0.000000026 0.000000977 0.000000359 30 6 0.000000129 0.000001123 0.000000584 31 6 0.000000112 0.000000923 0.000000454 32 1 0.000000938 -0.000001061 0.000000225 33 1 0.000000908 0.000000204 0.000000728 34 1 -0.000000127 -0.000000207 -0.000000068 35 1 -0.000000034 0.000000887 0.000000336 36 1 -0.000000042 0.000000121 0.000000040 37 1 0.000000058 -0.000000582 -0.000000176 38 1 -0.000000065 -0.000001264 -0.000000522 39 1 -0.000000576 -0.000001311 -0.000000951 40 1 -0.000000469 -0.000000584 -0.000000591 41 1 -0.000000281 0.000000127 -0.000000133 42 1 -0.000000067 0.000001129 0.000000404 43 1 0.000000244 0.000001410 0.000000727 44 1 0.000000568 0.000000454 0.000000625 45 1 0.000000503 0.000000029 0.000000351 46 1 -0.000000711 0.000000550 -0.000000284 47 1 -0.000000692 0.000001014 -0.000000096 48 1 -0.000000590 0.000000991 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000039 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 DE= -1.09D-11 DEPred=-1.69D-11 R= 6.46D-01 Trust test= 6.46D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00297 0.00325 0.00418 0.00708 Eigenvalues --- 0.00814 0.00955 0.01162 0.01352 0.01631 Eigenvalues --- 0.01804 0.01899 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02148 0.02183 0.02183 0.02190 Eigenvalues --- 0.02195 0.02210 0.02219 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02267 0.02301 0.02426 Eigenvalues --- 0.02494 0.02508 0.03250 0.04591 0.04692 Eigenvalues --- 0.04932 0.05129 0.05432 0.05551 0.05608 Eigenvalues --- 0.05767 0.05920 0.06633 0.06871 0.07240 Eigenvalues --- 0.07404 0.08546 0.08587 0.09739 0.12704 Eigenvalues --- 0.14964 0.15562 0.15741 0.15884 0.15955 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16012 0.16049 0.16133 0.16794 0.18270 Eigenvalues --- 0.18940 0.19613 0.20775 0.22010 0.22170 Eigenvalues --- 0.22501 0.22910 0.23276 0.23376 0.23957 Eigenvalues --- 0.24428 0.24632 0.24864 0.24975 0.25011 Eigenvalues --- 0.25146 0.25254 0.25777 0.25922 0.27317 Eigenvalues --- 0.27795 0.29424 0.29793 0.30649 0.31556 Eigenvalues --- 0.32842 0.33626 0.34453 0.34519 0.34561 Eigenvalues --- 0.34664 0.34742 0.34811 0.35295 0.35367 Eigenvalues --- 0.35419 0.35470 0.35474 0.35494 0.35513 Eigenvalues --- 0.35782 0.35851 0.35968 0.36489 0.36747 Eigenvalues --- 0.40319 0.40346 0.40990 0.41833 0.42434 Eigenvalues --- 0.43016 0.44366 0.45511 0.46020 0.46697 Eigenvalues --- 0.46900 0.46970 0.47501 0.47683 0.48021 Eigenvalues --- 0.48091 0.48736 0.49415 0.51824 0.52467 Eigenvalues --- 0.52996 0.54211 0.54871 0.56979 0.59588 Eigenvalues --- 0.63129 0.68292 1.26432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.38757535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75045450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 -0.00000 0.00000 0.00000 0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 -0.00000 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2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.621735D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976751 6.695600 2 9 0 -1.994331 10.815302 2.800161 3 9 0 2.387429 9.359492 -0.035677 4 8 0 1.081007 8.426309 4.480075 5 7 0 1.111725 11.204394 5.090340 6 7 0 2.122929 10.931874 5.939918 7 7 0 2.690447 12.624079 4.552346 8 7 0 -0.489788 7.380855 6.490495 9 7 0 3.765621 4.212185 11.970149 10 6 0 3.042706 11.807995 5.577966 11 6 0 1.467074 12.210274 4.272040 12 6 0 -0.110320 10.433979 5.116346 13 6 0 -0.055212 9.193693 4.184462 14 6 0 -1.352949 8.342998 4.379189 15 6 0 -1.366354 7.119124 3.456264 16 6 0 -1.476124 7.894305 5.808613 17 6 0 -2.183975 7.277372 8.050633 18 6 0 -0.864730 7.031735 7.769229 19 6 0 2.980442 4.692236 11.259922 20 6 0 0.122831 6.437035 8.679358 21 6 0 -0.115428 6.360058 10.059236 22 6 0 0.815437 5.786382 10.908632 23 6 0 2.015156 5.281926 10.387161 24 6 0 2.268671 5.360000 9.011462 25 6 0 1.328013 5.933040 8.170802 26 6 0 0.069226 9.646552 2.735066 27 6 0 1.185624 9.289123 1.978592 28 6 0 1.300298 9.719482 0.666063 29 6 0 0.336646 10.505354 0.054531 30 6 0 -0.781842 10.868900 0.796896 31 6 0 -0.894626 10.438574 2.108513 32 1 0 4.000356 11.863020 6.078364 33 1 0 0.811856 12.606942 3.508984 34 1 0 0.897433 7.979333 5.329613 35 1 0 -2.211483 8.977559 4.142633 36 1 0 -2.733967 7.070045 8.957438 37 1 0 -1.029327 6.766664 10.479628 38 1 0 0.623692 5.733809 11.974870 39 1 0 3.197038 4.969380 8.608662 40 1 0 1.518853 5.987161 7.104869 41 1 0 1.958417 8.674982 2.423760 42 1 0 0.460283 10.822961 -0.974650 43 1 0 -1.568519 11.481840 0.371002 44 1 0 -0.941627 11.084356 4.839493 45 1 0 -0.251103 10.109712 6.148896 46 1 0 -0.485594 6.498871 3.638251 47 1 0 -2.260930 6.517510 3.635838 48 1 0 -1.365843 7.427490 2.407930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441522 3.878646 5.595278 2.844490 0.000000 6 N 5.931758 5.179140 6.184665 3.081330 1.348549 7 N 7.626903 5.318737 5.639087 4.496308 2.190275 8 N 2.553697 5.260954 7.401642 2.757202 4.375469 9 N 9.342771 12.683330 13.135221 9.003732 10.161984 10 C 7.212079 5.837240 6.159346 4.060717 2.081057 11 C 6.590540 4.011695 5.246946 3.809293 1.344500 12 C 4.083915 3.009919 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712533 3.806121 5.594978 2.957448 5.049803 16 C 1.734592 4.225109 7.157482 2.930352 4.262578 17 C 1.713029 6.334064 9.519525 4.972831 5.920007 18 C 2.540625 6.346889 8.769922 4.068078 5.337968 19 C 8.183119 11.567535 12.236237 7.969786 9.163190 20 C 3.979654 7.629977 9.466837 4.744396 6.048692 21 C 4.695207 8.722021 10.824425 6.068599 7.047229 22 C 6.069208 9.946463 11.619646 6.954573 7.955826 23 C 6.759193 10.210622 11.198244 6.756733 7.996757 24 C 6.292591 9.301277 9.892460 5.598773 7.132367 25 C 4.977817 7.982370 8.955960 4.460815 6.109272 26 C 5.260948 2.372442 3.624015 2.357488 3.010148 27 C 6.418414 3.621645 2.346607 2.648171 3.654682 28 C 7.588211 4.075509 1.343088 4.033246 4.670626 29 C 7.835509 3.614970 2.350925 4.945901 5.142837 30 C 6.922661 2.342237 3.607737 4.796067 4.704446 31 C 5.602350 1.352646 4.066185 3.684650 3.674672 32 H 7.999582 6.912351 6.800786 4.784152 3.123167 33 H 6.771563 3.403981 5.058951 4.300366 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241017 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447687 7.244727 10.599358 6.036577 6.843730 37 H 4.419059 8.734811 11.356435 6.572866 7.302190 38 H 6.765842 10.809759 12.669237 7.976882 8.806942 39 H 7.118192 9.739805 9.728985 5.785601 7.456710 40 H 4.922037 7.360972 7.944459 3.609805 5.607460 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111790 43 H 7.364438 2.554682 4.507690 5.765478 5.434411 44 H 4.146608 2.310725 6.150208 3.359381 2.072098 45 H 3.494415 3.840667 6.765621 2.719067 2.043568 46 H 4.204343 4.648683 5.471303 2.622580 5.177059 47 H 3.462159 4.386393 6.569940 3.940151 5.954600 48 H 4.608852 3.467869 4.877591 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442878 6.431308 0.000000 9 N 9.176946 11.266754 7.627291 0.000000 10 C 1.320828 1.357194 5.736793 9.953840 0.000000 11 C 2.201424 1.321532 5.663404 11.336384 2.085638 12 C 2.431784 3.599852 3.369547 10.035350 3.470243 13 C 3.293509 4.409255 2.965304 10.001555 4.286435 14 C 4.606504 5.891238 2.475556 10.044204 5.724076 15 C 5.734169 6.925573 3.169137 10.357301 6.776942 16 C 4.711396 6.427231 1.304397 8.888105 5.982474 17 C 6.029919 8.036497 2.305430 7.756008 7.345667 18 C 5.242477 7.366270 1.377543 6.858406 6.548461 19 C 8.244444 10.391815 6.482176 1.162487 9.106181 20 C 5.631030 7.867935 2.461142 5.389728 6.855036 21 C 6.548322 8.799815 3.730695 4.829853 7.728881 22 C 7.271433 9.522192 4.875027 3.508347 8.344851 23 C 7.191071 9.402569 5.085691 2.591201 8.171523 24 C 6.364071 8.533959 4.248320 3.508870 7.346064 25 C 5.531462 7.727836 2.867752 4.830974 6.646658 26 C 4.017565 4.363367 4.421440 11.335009 4.647096 27 C 4.389679 4.473325 5.177428 11.500560 4.769587 28 C 5.473588 5.047018 6.526684 12.813684 5.614682 29 C 6.165266 5.500883 7.201883 13.904811 6.287127 30 C 5.906973 5.407480 6.683474 13.777983 6.194166 31 C 4.901903 4.858138 5.358667 12.559366 5.423560 32 H 2.100222 2.150303 6.357755 9.659374 1.081906 33 H 3.230202 2.148954 6.155946 12.279575 3.145742 34 H 3.254507 5.039118 1.905310 8.155649 4.395739 35 H 5.082982 6.123225 3.320565 10.940958 6.138244 36 H 6.899898 8.926164 3.349440 7.712874 8.199936 37 H 6.920597 9.125717 4.072041 5.633696 8.125439 38 H 8.104828 10.336400 5.833606 3.491000 9.147007 39 H 6.620215 8.677831 4.888204 3.492309 7.481684 40 H 5.115878 7.206711 2.520809 5.645303 6.207710 41 H 4.181387 4.545559 4.920041 10.691870 4.576075 42 H 7.112490 6.226182 8.275212 14.906221 7.111679 43 H 6.703885 6.076770 7.445128 14.691532 6.962919 44 H 3.259707 3.955397 4.079937 10.964997 4.116298 45 H 2.521042 4.186136 2.760493 9.208793 3.749574 46 H 5.635032 6.959956 2.985500 9.629241 6.663197 47 H 6.634275 7.914942 3.468627 10.540141 7.738839 48 H 6.076774 6.932283 4.175761 11.318398 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380057 1.552339 0.000000 14 C 4.787466 2.541600 1.563880 0.000000 15 C 5.883334 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965569 2.518982 1.503247 2.479215 17 C 7.207042 4.782704 4.811569 3.912245 4.669237 18 C 6.669700 4.379747 4.263793 3.667443 4.342917 19 C 10.375051 8.959015 8.918546 8.913519 9.256431 20 C 7.386591 5.359569 5.275885 4.929714 5.473905 21 C 8.379796 6.405390 6.522736 6.142186 6.763153 22 C 9.259339 7.483833 7.588298 7.339741 7.878718 23 C 9.257273 7.670905 7.619831 7.537242 7.927625 24 C 8.368448 6.824719 6.587683 6.593357 6.867907 25 C 7.390761 5.626451 5.332549 5.231805 5.558172 26 C 3.299839 2.514513 1.523586 2.534754 2.994814 27 C 3.724546 3.582690 2.532715 3.619720 3.661284 28 C 4.385764 4.722856 3.806966 4.766732 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351268 4.392920 3.848364 4.420313 4.634081 31 C 3.660246 3.108411 2.562013 3.123695 3.613546 32 H 3.130640 4.457050 5.211507 6.628396 7.627683 33 H 1.081162 2.855834 3.585853 4.860541 5.904534 34 H 4.398160 2.662018 1.921868 2.469773 3.061720 35 H 4.898875 2.735719 2.167480 1.093485 2.153864 36 H 8.125494 5.740519 5.870853 4.948534 5.668835 37 H 8.625489 6.561903 6.816780 6.309114 7.040275 38 H 10.098984 8.346839 8.551150 8.270994 8.856976 39 H 8.615661 7.279886 6.927879 7.069096 7.210628 40 H 6.837743 5.136401 4.613925 4.607227 4.787283 41 H 4.019433 3.824103 2.724671 3.859930 3.813248 42 H 5.519604 6.130019 5.434766 6.172651 6.057063 43 H 4.996352 5.073721 4.697679 5.095524 5.347242 44 H 2.718738 1.091196 2.188471 2.810002 4.220993 45 H 3.299558 1.091388 2.176342 2.732619 4.175844 46 H 6.069162 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511144 2.170116 1.092910 48 H 5.863049 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025696 2.501347 3.715869 1.402411 22 C 5.975348 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158086 3.762410 2.485259 3.716555 1.401822 26 C 3.860722 6.240608 5.749116 10.280739 6.755626 27 C 4.868212 7.229870 6.544557 10.511700 7.359634 28 C 6.122550 8.522672 7.897234 11.845925 8.739210 29 C 6.573673 8.983932 8.545519 12.897395 9.538584 30 C 5.869204 8.214728 7.958902 12.719311 9.088073 31 C 4.527935 6.853059 6.606902 11.479759 7.760383 32 H 6.768701 7.947576 7.061827 8.905556 7.158330 33 H 5.721197 7.616160 7.214122 11.288152 8.079311 34 H 2.422901 4.170345 3.155136 7.093130 3.768220 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825928 2.737527 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183357 5.881626 4.632053 2.674491 3.407310 40 H 3.779863 4.033615 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746003 6.892771 42 H 7.638021 10.050823 9.622082 13.914803 10.608963 43 H 6.515102 8.776848 8.662130 13.614711 9.866078 44 H 3.376582 5.133028 5.001300 9.872372 6.121701 45 H 2.554310 3.921065 3.532132 8.118776 4.475670 46 H 2.763849 4.791626 4.182424 8.565466 5.078068 47 H 2.689319 4.480371 4.393031 9.430285 5.579058 48 H 3.434345 5.703681 5.399191 10.233747 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029858 9.070001 9.021705 7.912347 6.702383 27 C 8.693042 9.599576 9.351459 8.128484 7.044646 28 C 10.075799 10.982467 10.709933 9.465121 8.405892 29 C 10.838910 11.845228 11.698924 10.508758 9.368175 30 C 10.323018 11.429369 11.445988 10.350492 9.120783 31 C 8.969696 10.099965 10.178107 9.135046 7.873456 32 H 7.941638 8.390514 8.112802 7.341053 6.832597 33 H 9.098858 10.063540 10.119936 9.215082 8.157201 34 H 5.100713 5.995099 5.839871 4.721992 3.527756 35 H 6.800805 8.069981 8.397399 7.540822 6.166301 36 H 2.928274 4.248908 5.272158 5.287113 4.290835 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243798 9.035677 8.656316 7.381272 6.398761 42 H 11.916191 12.911454 12.736226 11.525478 10.406900 43 H 11.054682 12.213235 12.312802 11.263147 10.000797 44 H 7.088534 8.245620 8.554962 7.776862 6.541020 45 H 5.419324 6.517958 6.812220 6.091249 4.901663 46 H 6.433144 7.420159 7.299486 6.144461 4.914606 47 H 6.774070 7.930455 8.086528 7.124215 5.812746 48 H 7.825946 8.928222 8.927638 7.816063 6.534595 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616419 5.599625 6.417014 7.180014 7.193858 33 H 3.148707 3.672836 4.081446 4.071332 3.593895 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294806 8.306130 9.593838 10.024558 9.210675 37 H 8.335396 9.139827 10.509632 11.159137 10.518787 38 H 10.049426 10.624575 12.009684 12.843072 12.381106 39 H 8.133774 8.164791 9.447009 10.583100 10.566906 40 H 5.881134 6.106776 7.445550 8.456887 8.301511 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321365 3.651430 4.732404 5.437925 5.220940 47 H 4.003988 4.723032 5.635116 5.956178 5.402026 48 H 2.662832 3.187474 3.923728 4.232044 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461395 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027105 4.973608 0.000000 35 H 2.829545 7.117576 4.765974 3.474297 0.000000 36 H 7.850983 8.752873 8.539071 5.212964 5.205184 37 H 9.142026 8.404861 9.278399 5.630775 6.814914 38 H 11.035629 9.150840 10.906263 7.019740 8.938907 39 H 9.428985 7.387152 9.488317 5.010006 8.078553 40 H 7.113616 6.460441 7.566487 2.739789 5.624298 41 H 3.368901 5.262056 4.237053 3.170741 4.520414 42 H 3.389606 7.959827 4.838302 6.929723 6.060564 43 H 2.135761 7.983210 4.096214 6.552579 4.572748 44 H 2.806688 5.154058 2.676420 3.641913 2.556705 45 H 4.104506 4.599345 3.786182 2.555167 3.024888 46 H 4.246018 7.406214 6.245688 2.639174 3.062187 47 H 4.424280 8.587439 6.821970 3.870537 2.512196 48 H 3.062405 7.870331 5.725505 3.736734 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305407 0.000000 38 H 4.707897 2.456625 0.000000 39 H 6.301687 4.959123 4.305556 0.000000 40 H 4.763521 4.299983 4.958066 2.472565 0.000000 41 H 8.202636 8.801438 10.082445 7.315647 5.415753 42 H 11.087560 12.242262 13.914605 11.558292 9.475450 43 H 9.723635 11.167271 13.133750 11.531770 9.223249 44 H 6.023674 7.103610 9.054953 8.290243 6.096498 45 H 4.826189 5.526015 7.338649 6.660567 4.587163 46 H 5.803032 6.868174 8.444824 6.372293 4.036966 47 H 5.371079 6.958189 8.858594 7.544210 5.157733 48 H 6.700417 8.105692 9.917315 8.081539 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562573 7.194422 6.082958 1.772368 0.000000 46 H 3.490507 6.393066 6.056205 4.762103 4.404146 47 H 4.891493 6.870117 5.981902 4.903614 4.822736 48 H 3.550661 5.128919 4.541796 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561239752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000033 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3288. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2789 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3288. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1716 1449. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 0.000000660 0.000000232 2 9 0.000000308 0.000001088 0.000000642 3 9 -0.000000365 0.000000478 -0.000000051 4 8 -0.000000099 0.000000026 -0.000000185 5 7 0.000000640 -0.000000245 0.000000457 6 7 0.000000614 -0.000000488 0.000000233 7 7 0.000001075 -0.000000398 0.000000486 8 7 -0.000000127 0.000000090 0.000000097 9 7 -0.000000449 -0.000002060 -0.000001140 10 6 0.000000807 -0.000000752 0.000000252 11 6 0.000000845 -0.000000082 0.000000665 12 6 0.000000545 0.000000148 0.000000366 13 6 0.000000095 0.000000413 0.000000191 14 6 -0.000000130 0.000000627 0.000000150 15 6 -0.000000592 0.000000761 -0.000000067 16 6 -0.000000338 0.000000300 -0.000000055 17 6 0.000000089 0.000000219 -0.000000048 18 6 -0.000000166 -0.000000287 -0.000000070 19 6 -0.000000216 -0.000001850 -0.000000800 20 6 -0.000000240 -0.000000469 -0.000000386 21 6 -0.000000099 -0.000000711 -0.000000470 22 6 -0.000000217 -0.000001036 -0.000000487 23 6 -0.000000447 -0.000001258 -0.000000841 24 6 -0.000000479 -0.000001153 -0.000000955 25 6 -0.000000409 -0.000000737 -0.000000510 26 6 0.000000055 0.000000527 0.000000235 27 6 -0.000000121 0.000000405 0.000000004 28 6 -0.000000196 0.000000612 0.000000124 29 6 -0.000000023 0.000000970 0.000000362 30 6 0.000000138 0.000001139 0.000000508 31 6 0.000000091 0.000000971 0.000000465 32 1 0.000000921 -0.000001051 0.000000219 33 1 0.000000823 0.000000264 0.000000666 34 1 -0.000000220 -0.000000127 -0.000000092 35 1 -0.000000005 0.000000916 0.000000349 36 1 0.000000008 0.000000179 0.000000052 37 1 0.000000084 -0.000000533 -0.000000166 38 1 -0.000000023 -0.000001243 -0.000000509 39 1 -0.000000588 -0.000001344 -0.000000916 40 1 -0.000000493 -0.000000649 -0.000000562 41 1 -0.000000284 0.000000135 -0.000000132 42 1 -0.000000066 0.000001134 0.000000410 43 1 0.000000238 0.000001417 0.000000734 44 1 0.000000603 0.000000430 0.000000595 45 1 0.000000467 0.000000029 0.000000355 46 1 -0.000000706 0.000000544 -0.000000284 47 1 -0.000000716 0.000000988 -0.000000105 48 1 -0.000000601 0.000001001 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000606 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 0.000000049 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 DE= -9.09D-13 DEPred=-7.62D-12 R= 1.19D-01 Trust test= 1.19D-01 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00290 0.00324 0.00415 0.00691 Eigenvalues --- 0.00811 0.00960 0.01179 0.01338 0.01631 Eigenvalues --- 0.01804 0.01904 0.02052 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02185 0.02190 Eigenvalues --- 0.02194 0.02210 0.02219 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02267 0.02302 0.02428 Eigenvalues --- 0.02493 0.02509 0.03252 0.04601 0.04689 Eigenvalues --- 0.04960 0.05133 0.05431 0.05550 0.05607 Eigenvalues --- 0.05807 0.05932 0.06638 0.06867 0.07244 Eigenvalues --- 0.07401 0.08561 0.08589 0.09750 0.12695 Eigenvalues --- 0.14912 0.15563 0.15744 0.15910 0.15956 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16012 0.16050 0.16134 0.16779 0.18345 Eigenvalues --- 0.18954 0.19648 0.20755 0.22020 0.22209 Eigenvalues --- 0.22572 0.22905 0.23270 0.23377 0.23956 Eigenvalues --- 0.24455 0.24640 0.24865 0.24973 0.25014 Eigenvalues --- 0.25152 0.25262 0.25773 0.25960 0.27316 Eigenvalues --- 0.27790 0.29418 0.29784 0.30627 0.31554 Eigenvalues --- 0.32804 0.33630 0.34454 0.34518 0.34559 Eigenvalues --- 0.34668 0.34751 0.34812 0.35290 0.35362 Eigenvalues --- 0.35419 0.35469 0.35476 0.35495 0.35513 Eigenvalues --- 0.35776 0.35852 0.35970 0.36492 0.36789 Eigenvalues --- 0.40303 0.40363 0.41032 0.41839 0.42432 Eigenvalues --- 0.43009 0.44411 0.45511 0.45951 0.46687 Eigenvalues --- 0.46875 0.46969 0.47501 0.47691 0.48025 Eigenvalues --- 0.48091 0.48702 0.49429 0.51861 0.52444 Eigenvalues --- 0.52994 0.54192 0.54881 0.56969 0.59565 Eigenvalues --- 0.63035 0.68324 1.26440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.06212511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77234040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25675 0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 -0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07520 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 -0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 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-0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.999426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976742 6.695592 2 9 0 -1.994331 10.815297 2.800162 3 9 0 2.387441 9.359514 -0.035671 4 8 0 1.081009 8.426304 4.480072 5 7 0 1.111716 11.204390 5.090346 6 7 0 2.122927 10.931865 5.939914 7 7 0 2.690424 12.624095 4.552364 8 7 0 -0.489788 7.380843 6.490487 9 7 0 3.765619 4.212192 11.970154 10 6 0 3.042695 11.807998 5.577969 11 6 0 1.467052 12.210285 4.272060 12 6 0 -0.110325 10.433967 5.116350 13 6 0 -0.055211 9.193686 4.184460 14 6 0 -1.352947 8.342987 4.379181 15 6 0 -1.366348 7.119115 3.456252 16 6 0 -1.476124 7.894290 5.808604 17 6 0 -2.183972 7.277368 8.050628 18 6 0 -0.864728 7.031729 7.769222 19 6 0 2.980441 4.692241 11.259926 20 6 0 0.122833 6.437033 8.679355 21 6 0 -0.115400 6.360117 10.059240 22 6 0 0.815464 5.786444 10.908639 23 6 0 2.015156 5.281929 10.387161 24 6 0 2.268645 5.359942 9.011454 25 6 0 1.327989 5.932981 8.170792 26 6 0 0.069229 9.646552 2.735066 27 6 0 1.185630 9.289130 1.978593 28 6 0 1.300307 9.719497 0.666067 29 6 0 0.336654 10.505369 0.054537 30 6 0 -0.781837 10.868908 0.796901 31 6 0 -0.894624 10.438576 2.108515 32 1 0 4.000348 11.863023 6.078363 33 1 0 0.811826 12.606960 3.509015 34 1 0 0.897435 7.979324 5.329608 35 1 0 -2.211482 8.977547 4.142626 36 1 0 -2.733963 7.070043 8.957434 37 1 0 -1.029276 6.766772 10.479635 38 1 0 0.623741 5.733920 11.974883 39 1 0 3.196991 4.969275 8.608651 40 1 0 1.518808 5.987056 7.104852 41 1 0 1.958423 8.674990 2.423761 42 1 0 0.460293 10.822982 -0.974643 43 1 0 -1.568514 11.481848 0.371008 44 1 0 -0.941635 11.084341 4.839500 45 1 0 -0.251107 10.109695 6.148898 46 1 0 -0.485587 6.498863 3.638240 47 1 0 -2.260923 6.517500 3.635822 48 1 0 -1.365834 7.427485 2.407920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634305 4.241120 4.792659 0.000000 5 N 5.441513 3.878642 5.595275 2.844493 0.000000 6 N 5.931755 5.179136 6.184649 3.081326 1.348549 7 N 7.626893 5.318730 5.639092 4.496321 2.190276 8 N 2.553697 5.260953 7.401644 2.757201 4.375468 9 N 9.342770 12.683327 13.135225 9.003732 10.161977 10 C 7.212074 5.837234 6.159334 4.060720 2.081057 11 C 6.590528 4.011689 5.246958 3.809307 1.344501 12 C 4.083906 3.009920 5.825513 2.419677 1.444856 13 C 4.031216 2.882029 4.878889 1.402590 2.495051 14 C 2.845523 3.002831 5.874925 2.437470 3.842908 15 C 3.712538 3.806124 5.594984 2.957448 5.049805 16 C 1.734592 4.225109 7.157484 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972828 5.919994 18 C 2.540625 6.346885 8.769923 4.068076 5.337959 19 C 8.183118 11.567531 12.236241 7.969786 9.163183 20 C 3.979654 7.629973 9.466838 4.744394 6.048683 21 C 4.695208 8.721997 10.824409 6.068578 7.047176 22 C 6.069209 9.946442 11.619632 6.954555 7.955779 23 C 6.759192 10.210617 11.198247 6.756732 7.996749 24 C 6.292588 9.301291 9.892480 5.598792 7.132401 25 C 4.977815 7.982386 8.955981 4.460837 6.109310 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648171 3.654681 28 C 7.588212 4.075509 1.343088 4.033246 4.670623 29 C 7.835509 3.614969 2.350925 4.945901 5.142833 30 C 6.922659 2.342237 3.607737 4.796067 4.704441 31 C 5.602347 1.352646 4.066184 3.684650 3.674669 32 H 7.999579 6.912344 6.800768 4.784153 3.123166 33 H 6.771546 3.403975 5.058979 4.300384 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241020 35 H 2.843640 2.286195 6.225283 3.355329 4.111039 36 H 2.447688 7.244721 10.599358 6.036574 6.843715 37 H 4.419061 8.734769 11.356404 6.572830 7.302104 38 H 6.765843 10.809727 12.669214 7.976855 8.806873 39 H 7.118190 9.739832 9.729022 5.785636 7.456775 40 H 4.922032 7.361007 7.944500 3.609858 5.607543 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111785 43 H 7.364436 2.554682 4.507690 5.765478 5.434406 44 H 4.146594 2.310726 6.150209 3.359381 2.072097 45 H 3.494406 3.840669 6.765619 2.719066 2.043569 46 H 4.204348 4.648686 5.471310 2.622581 5.177062 47 H 3.462167 4.386395 6.569946 3.940152 5.954601 48 H 4.608856 3.467872 4.877596 3.358347 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442878 6.431311 0.000000 9 N 9.176940 11.266755 7.627292 0.000000 10 C 1.320828 1.357194 5.736796 9.953839 0.000000 11 C 2.201424 1.321532 5.663405 11.336382 2.085638 12 C 2.431784 3.599852 3.369543 10.035340 3.470243 13 C 3.293505 4.409260 2.965303 10.001553 4.286434 14 C 4.606504 5.891242 2.475556 10.044204 5.724077 15 C 5.734167 6.925580 3.169139 10.357307 6.776943 16 C 4.711398 6.427233 1.304398 8.888105 5.982477 17 C 6.029912 8.036484 2.305430 7.756006 7.345659 18 C 5.242472 7.366264 1.377543 6.858406 6.548458 19 C 8.244438 10.391815 6.482176 1.162487 9.106179 20 C 5.631023 7.867929 2.461142 5.389728 6.855031 21 C 6.548269 8.799759 3.730689 4.829853 7.728826 22 C 7.271384 9.522141 4.875023 3.508347 8.344801 23 C 7.191064 9.402567 5.085691 2.591201 8.171520 24 C 6.364111 8.534009 4.248325 3.508870 7.346114 25 C 5.531508 7.727888 2.867758 4.830974 6.646711 26 C 4.017556 4.363370 4.421440 11.335008 4.647090 27 C 4.389666 4.473331 5.177429 11.500562 4.769580 28 C 5.473573 5.047021 6.526685 12.813686 5.614671 29 C 6.165252 5.500880 7.201884 13.904812 6.287114 30 C 5.906962 5.407475 6.683474 13.777983 6.194155 31 C 4.901895 4.858134 5.358666 12.559365 5.423552 32 H 2.100222 2.150303 6.357760 9.659375 1.081906 33 H 3.230202 2.148954 6.155947 12.279572 3.145742 34 H 3.254505 5.039129 1.905310 8.155649 4.395744 35 H 5.082982 6.123224 3.320565 10.940957 6.138244 36 H 6.899889 8.926147 3.349440 7.712870 8.199925 37 H 6.920509 9.125620 4.072030 5.633698 8.125345 38 H 8.104754 10.336319 5.833600 3.491000 9.146927 39 H 6.620290 8.677923 4.888211 3.492308 7.481775 40 H 5.115973 7.206815 2.520822 5.645304 6.207815 41 H 4.181373 4.545570 4.920043 10.691873 4.576070 42 H 7.112475 6.226178 8.275212 14.906223 7.111665 43 H 6.703875 6.076761 7.445128 14.691531 6.962907 44 H 3.259709 3.955394 4.079930 10.964985 4.116297 45 H 2.521046 4.186136 2.760487 9.208781 3.749576 46 H 5.635030 6.959967 2.985502 9.629248 6.663200 47 H 6.634275 7.914947 3.468630 10.540149 7.738842 48 H 6.076769 6.932289 4.175763 11.318403 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380064 1.552339 0.000000 14 C 4.787470 2.541599 1.563881 0.000000 15 C 5.883342 3.914302 2.559924 1.532918 0.000000 16 C 5.445280 2.965567 2.518982 1.503247 2.479215 17 C 7.207026 4.782690 4.811564 3.912246 4.669244 18 C 6.669692 4.379736 4.263789 3.667443 4.342922 19 C 10.375047 8.959006 8.918543 8.913520 9.256436 20 C 7.386583 5.359557 5.275880 4.929714 5.473910 21 C 8.379742 6.405345 6.522712 6.142179 6.763165 22 C 9.259291 7.483793 7.588277 7.339736 7.878729 23 C 9.257268 7.670895 7.619828 7.537242 7.927630 24 C 8.368489 6.824739 6.587699 6.593363 6.867906 25 C 7.390805 5.626477 5.332568 5.231812 5.558169 26 C 3.299847 2.514513 1.523586 2.534755 2.994817 27 C 3.724559 3.582690 2.532715 3.619721 3.661288 28 C 4.385774 4.722856 3.806967 4.766734 4.653833 29 C 4.687435 5.082012 4.350900 5.121835 5.092995 30 C 4.351267 4.392920 3.848365 4.420314 4.634086 31 C 3.660246 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211506 6.628396 7.627683 33 H 1.081162 2.855833 3.585864 4.860545 5.904546 34 H 4.398171 2.662017 1.921867 2.469773 3.061720 35 H 4.898873 2.735719 2.167480 1.093485 2.153864 36 H 8.125475 5.740504 5.870848 4.948534 5.668843 37 H 8.625397 6.561830 6.816740 6.309100 7.040289 38 H 10.098909 8.346782 8.551120 8.270986 8.856991 39 H 8.615737 7.279929 6.927909 7.069107 7.210623 40 H 6.837834 5.136462 4.613969 4.607241 4.787271 41 H 4.019449 3.824102 2.724671 3.859931 3.813252 42 H 5.519607 6.130019 5.434767 6.172653 6.057068 43 H 4.996348 5.073721 4.697679 5.095525 5.347247 44 H 2.718733 1.091196 2.188471 2.809999 4.220992 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069174 4.220270 2.783101 2.168432 1.092506 47 H 6.834501 4.706990 3.511145 2.170117 1.092910 48 H 5.863058 4.236843 2.827242 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715870 1.402410 22 C 5.975344 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541161 4.942217 3.762451 2.451143 2.423824 25 C 4.158090 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280739 6.755624 27 C 4.868213 7.229869 6.544556 10.511702 7.359633 28 C 6.122552 8.522672 7.897233 11.845927 8.739210 29 C 6.573674 8.983931 8.545518 12.897395 9.538583 30 C 5.869204 8.214725 7.958900 12.719310 9.088071 31 C 4.527935 6.853055 6.606899 11.479757 7.760380 32 H 6.768705 7.947571 7.061826 8.905556 7.158328 33 H 5.721196 7.616141 7.214112 11.288148 8.079302 34 H 2.422901 4.170343 3.155134 7.093130 3.768218 35 H 2.118887 4.261907 4.330376 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603773 2.939271 37 H 4.825919 2.737537 2.728298 4.581525 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183363 5.881619 4.632053 2.674491 3.407310 40 H 3.779871 4.033606 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746005 6.892771 42 H 7.638023 10.050822 9.622082 13.914805 10.608963 43 H 6.515103 8.776845 8.662128 13.614709 9.866075 44 H 3.376577 5.133010 5.001286 9.872360 6.121687 45 H 2.554308 3.921049 3.532118 8.118763 4.475655 46 H 2.763849 4.791633 4.182429 8.565473 5.078074 47 H 2.689320 4.480382 4.393039 9.430293 5.579067 48 H 3.434345 5.703686 5.399194 10.233752 6.521351 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029836 9.069983 9.021703 7.912364 6.702403 27 C 8.693023 9.599560 9.351460 8.128504 7.044667 28 C 10.075781 10.982452 10.709935 9.465140 8.405913 29 C 10.838891 11.845211 11.698924 10.508776 9.368195 30 C 10.322997 11.429351 11.445987 10.350509 9.120801 31 C 8.969674 10.099946 10.178105 9.135062 7.873474 32 H 7.941583 8.390463 8.112801 7.341109 6.832654 33 H 9.098805 10.063492 10.119930 9.215120 8.157241 34 H 5.100694 5.995083 5.839870 4.722009 3.527779 35 H 6.800796 8.069973 8.397398 7.540828 6.166309 36 H 2.928283 4.248912 5.272153 5.287102 4.290824 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243781 9.035663 8.656318 7.381293 6.398783 42 H 11.916172 12.911438 12.736226 11.525496 10.406920 43 H 11.054660 12.213216 12.312799 11.263163 10.000815 44 H 7.088487 8.245578 8.554949 7.776879 6.541041 45 H 5.419273 6.517914 6.812206 6.091266 4.901687 46 H 6.433159 7.420174 7.299492 6.144458 4.914602 47 H 6.774093 7.930477 8.086536 7.124208 5.812736 48 H 7.825955 8.928231 8.927643 7.816063 6.534594 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616411 5.599614 6.416998 7.179997 7.193844 33 H 3.148724 3.672862 4.081471 4.071350 3.593904 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294803 8.306129 9.593837 10.024557 9.210672 37 H 8.335358 9.139792 10.509598 11.159101 10.518749 38 H 10.049397 10.624549 12.009658 12.843045 12.381076 39 H 8.133806 8.164826 9.447045 10.583134 10.566938 40 H 5.881176 6.106819 7.445591 8.456926 8.301548 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991595 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321369 3.651436 4.732411 5.437931 5.220945 47 H 4.003990 4.723036 5.635121 5.956183 5.402030 48 H 2.662835 3.187478 3.923733 4.232050 3.844455 31 32 33 34 35 31 C 0.000000 32 H 6.461385 0.000000 33 H 3.094392 4.161930 0.000000 34 H 4.431121 5.027109 4.973621 0.000000 35 H 2.829545 7.117575 4.765972 3.474297 0.000000 36 H 7.850979 8.752865 8.539048 5.212961 5.205184 37 H 9.141987 8.404766 9.278307 5.630743 6.814897 38 H 11.035599 9.150756 10.906190 7.019717 8.938896 39 H 9.429015 7.387253 9.488389 5.010037 8.078564 40 H 7.113654 6.460551 7.566572 2.739841 5.624312 41 H 3.368901 5.262046 4.237081 3.170741 4.520415 42 H 3.389606 7.959809 4.838320 6.929723 6.060565 43 H 2.135761 7.983196 4.096216 6.552579 4.572749 44 H 2.806689 5.154059 2.676412 3.641911 2.556702 45 H 4.104507 4.599348 3.786178 2.555164 3.024890 46 H 4.246022 7.406216 6.245705 2.639174 3.062188 47 H 4.424282 8.587441 6.821978 3.870538 2.512196 48 H 3.062409 7.870328 5.725520 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305434 0.000000 38 H 4.707908 2.456627 0.000000 39 H 6.301673 4.959124 4.305557 0.000000 40 H 4.763505 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801406 10.082421 7.315684 5.415798 42 H 11.087559 12.242227 13.914578 11.558326 9.475488 43 H 9.723632 11.167231 13.133719 11.531800 9.223284 44 H 6.023654 7.103534 9.054894 8.290281 6.096550 45 H 4.826172 5.525935 7.338587 6.660606 4.587222 46 H 5.803040 6.868192 8.444843 6.372284 4.036948 47 H 5.371092 6.958223 8.858624 7.544193 5.157704 48 H 6.700424 8.105702 9.917326 8.081537 5.697120 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490512 6.393073 6.056210 4.762102 4.404145 47 H 4.891497 6.870122 5.981906 4.903611 4.822736 48 H 3.550663 5.128925 4.541801 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561689142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000046 0.000006 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2588 2501. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 21. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000094 0.000000546 0.000000333 2 9 0.000000394 0.000001043 0.000000640 3 9 -0.000000303 0.000000444 -0.000000103 4 8 -0.000000061 -0.000000029 -0.000000188 5 7 0.000000606 -0.000000028 0.000000352 6 7 0.000000721 -0.000000519 0.000000353 7 7 0.000000945 -0.000000480 0.000000495 8 7 -0.000000187 -0.000000076 -0.000000407 9 7 -0.000000503 -0.000002034 -0.000001189 10 6 0.000000892 -0.000000763 0.000000339 11 6 0.000000765 -0.000000139 0.000000495 12 6 0.000000473 0.000000162 0.000000328 13 6 0.000000058 0.000000464 0.000000097 14 6 -0.000000238 0.000000382 0.000000107 15 6 -0.000000525 0.000000921 -0.000000049 16 6 -0.000000106 0.000000620 0.000000253 17 6 -0.000000254 0.000000229 0.000000052 18 6 -0.000000111 0.000000068 -0.000000163 19 6 -0.000000438 -0.000001691 -0.000001004 20 6 -0.000000150 -0.000000589 -0.000000367 21 6 -0.000000072 -0.000000694 -0.000000263 22 6 -0.000000079 -0.000001190 -0.000000605 23 6 -0.000000303 -0.000001355 -0.000000707 24 6 -0.000000443 -0.000001105 -0.000000638 25 6 -0.000000409 -0.000000756 -0.000000623 26 6 -0.000000024 0.000000576 0.000000211 27 6 -0.000000178 0.000000399 0.000000103 28 6 -0.000000242 0.000000640 0.000000136 29 6 -0.000000013 0.000000982 0.000000331 30 6 0.000000112 0.000001118 0.000000619 31 6 0.000000098 0.000000923 0.000000484 32 1 0.000000926 -0.000001060 0.000000227 33 1 0.000000882 0.000000232 0.000000699 34 1 -0.000000127 -0.000000244 0.000000012 35 1 -0.000000029 0.000000889 0.000000338 36 1 -0.000000061 0.000000108 0.000000058 37 1 0.000000032 -0.000000586 -0.000000174 38 1 -0.000000075 -0.000001269 -0.000000554 39 1 -0.000000593 -0.000001288 -0.000000952 40 1 -0.000000466 -0.000000572 -0.000000607 41 1 -0.000000284 0.000000130 -0.000000136 42 1 -0.000000069 0.000001131 0.000000397 43 1 0.000000241 0.000001413 0.000000717 44 1 0.000000592 0.000000466 0.000000623 45 1 0.000000506 0.000000033 0.000000346 46 1 -0.000000710 0.000000552 -0.000000285 47 1 -0.000000693 0.000001009 -0.000000100 48 1 -0.000000590 0.000000988 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000056 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 30 DE= -4.55D-13 DEPred=-2.00D-11 R= 2.27D-02 Trust test= 2.27D-02 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00298 0.00324 0.00418 0.00695 Eigenvalues --- 0.00807 0.00954 0.01151 0.01360 0.01630 Eigenvalues --- 0.01805 0.01901 0.02050 0.02074 0.02079 Eigenvalues --- 0.02139 0.02148 0.02183 0.02184 0.02191 Eigenvalues --- 0.02195 0.02210 0.02219 0.02222 0.02237 Eigenvalues --- 0.02244 0.02262 0.02267 0.02302 0.02424 Eigenvalues --- 0.02493 0.02508 0.03248 0.04597 0.04689 Eigenvalues --- 0.04931 0.05126 0.05433 0.05552 0.05606 Eigenvalues --- 0.05759 0.05925 0.06643 0.06873 0.07236 Eigenvalues --- 0.07410 0.08548 0.08589 0.09749 0.12708 Eigenvalues --- 0.14994 0.15554 0.15744 0.15892 0.15955 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16013 0.16051 0.16140 0.16801 0.18284 Eigenvalues --- 0.18920 0.19611 0.20764 0.22015 0.22160 Eigenvalues --- 0.22507 0.22902 0.23285 0.23380 0.23965 Eigenvalues --- 0.24428 0.24646 0.24870 0.24969 0.25018 Eigenvalues --- 0.25167 0.25276 0.25775 0.25926 0.27399 Eigenvalues --- 0.27807 0.29434 0.29799 0.30655 0.31558 Eigenvalues --- 0.32815 0.33651 0.34451 0.34517 0.34559 Eigenvalues --- 0.34663 0.34755 0.34816 0.35294 0.35362 Eigenvalues --- 0.35419 0.35475 0.35478 0.35495 0.35515 Eigenvalues --- 0.35773 0.35852 0.35969 0.36496 0.36812 Eigenvalues --- 0.40293 0.40360 0.40999 0.41845 0.42435 Eigenvalues --- 0.43015 0.44390 0.45513 0.45995 0.46699 Eigenvalues --- 0.46885 0.46968 0.47517 0.47697 0.48044 Eigenvalues --- 0.48093 0.48745 0.49384 0.51795 0.52427 Eigenvalues --- 0.53033 0.54170 0.54914 0.56964 0.59592 Eigenvalues --- 0.63093 0.68313 1.26427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.56889930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73472921D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 -0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.039324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976751 6.695600 2 9 0 -1.994331 10.815302 2.800161 3 9 0 2.387429 9.359492 -0.035677 4 8 0 1.081006 8.426311 4.480076 5 7 0 1.111725 11.204393 5.090341 6 7 0 2.122925 10.931874 5.939924 7 7 0 2.690451 12.624075 4.552349 8 7 0 -0.489789 7.380855 6.490494 9 7 0 3.765623 4.212188 11.970147 10 6 0 3.042705 11.807993 5.577972 11 6 0 1.467078 12.210270 4.272040 12 6 0 -0.110322 10.433980 5.116346 13 6 0 -0.055213 9.193694 4.184462 14 6 0 -1.352949 8.342997 4.379189 15 6 0 -1.366353 7.119124 3.456263 16 6 0 -1.476125 7.894305 5.808613 17 6 0 -2.183975 7.277371 8.050633 18 6 0 -0.864730 7.031735 7.769228 19 6 0 2.980444 4.692238 11.259921 20 6 0 0.122831 6.437035 8.679358 21 6 0 -0.115426 6.360060 10.059236 22 6 0 0.815439 5.786385 10.908631 23 6 0 2.015157 5.281927 10.387160 24 6 0 2.268670 5.359999 9.011460 25 6 0 1.328012 5.933039 8.170800 26 6 0 0.069226 9.646552 2.735066 27 6 0 1.185623 9.289123 1.978592 28 6 0 1.300298 9.719483 0.666063 29 6 0 0.336646 10.505354 0.054531 30 6 0 -0.781842 10.868900 0.796896 31 6 0 -0.894627 10.438574 2.108513 32 1 0 4.000353 11.863019 6.078374 33 1 0 0.811863 12.606937 3.508980 34 1 0 0.897433 7.979333 5.329613 35 1 0 -2.211484 8.977559 4.142633 36 1 0 -2.733967 7.070044 8.957438 37 1 0 -1.029324 6.766668 10.479628 38 1 0 0.623695 5.733814 11.974870 39 1 0 3.197037 4.969377 8.608660 40 1 0 1.518851 5.987158 7.104867 41 1 0 1.958416 8.674983 2.423760 42 1 0 0.460283 10.822961 -0.974650 43 1 0 -1.568519 11.481840 0.371002 44 1 0 -0.941628 11.084358 4.839492 45 1 0 -0.251106 10.109713 6.148895 46 1 0 -0.485593 6.498871 3.638251 47 1 0 -2.260929 6.517510 3.635837 48 1 0 -1.365842 7.427490 2.407930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710064 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441522 3.878647 5.595279 2.844488 0.000000 6 N 5.931755 5.179141 6.184671 3.081331 1.348549 7 N 7.626902 5.318741 5.639087 4.496305 2.190275 8 N 2.553697 5.260954 7.401641 2.757201 4.375468 9 N 9.342771 12.683329 13.135218 9.003731 10.161980 10 C 7.212076 5.837243 6.159350 4.060716 2.081057 11 C 6.590541 4.011698 5.246943 3.809289 1.344500 12 C 4.083916 3.009919 5.825514 2.419677 1.444856 13 C 4.031219 2.882027 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874923 2.437470 3.842908 15 C 3.712534 3.806121 5.594978 2.957448 5.049803 16 C 1.734592 4.225109 7.157482 2.930352 4.262578 17 C 1.713029 6.334064 9.519525 4.972830 5.920005 18 C 2.540625 6.346889 8.769922 4.068077 5.337966 19 C 8.183119 11.567534 12.236235 7.969784 9.163187 20 C 3.979654 7.629977 9.466836 4.744395 6.048690 21 C 4.695207 8.722020 10.824423 6.068597 7.047225 22 C 6.069208 9.946462 11.619644 6.954571 7.955822 23 C 6.759193 10.210621 11.198243 6.756732 7.996754 24 C 6.292590 9.301277 9.892458 5.598773 7.132366 25 C 4.977817 7.982370 8.955960 4.460814 6.109271 26 C 5.260948 2.372442 3.624015 2.357488 3.010149 27 C 6.418413 3.621644 2.346607 2.648171 3.654683 28 C 7.588211 4.075509 1.343088 4.033246 4.670627 29 C 7.835509 3.614970 2.350925 4.945901 5.142838 30 C 6.922661 2.342237 3.607737 4.796067 4.704447 31 C 5.602350 1.352646 4.066185 3.684650 3.674674 32 H 7.999578 6.912354 6.800793 4.784151 3.123167 33 H 6.771566 3.403984 5.058943 4.300361 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241016 35 H 2.843641 2.286194 6.225282 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036576 6.843729 37 H 4.419059 8.734809 11.356433 6.572864 7.302185 38 H 6.765842 10.809758 12.669235 7.976880 8.806937 39 H 7.118192 9.739805 9.728984 5.785601 7.456710 40 H 4.922036 7.360973 7.944459 3.609807 5.607461 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990264 6.111791 43 H 7.364439 2.554682 4.507690 5.765478 5.434413 44 H 4.146610 2.310725 6.150207 3.359381 2.072098 45 H 3.494414 3.840666 6.765621 2.719067 2.043568 46 H 4.204343 4.648683 5.471302 2.622580 5.177058 47 H 3.462160 4.386393 6.569939 3.940151 5.954599 48 H 4.608852 3.467869 4.877590 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442875 6.431305 0.000000 9 N 9.176941 11.266746 7.627291 0.000000 10 C 1.320828 1.357194 5.736790 9.953832 0.000000 11 C 2.201424 1.321532 5.663402 11.336379 2.085638 12 C 2.431783 3.599852 3.369548 10.035349 3.470243 13 C 3.293509 4.409254 2.965304 10.001554 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925572 3.169137 10.357300 6.776941 16 C 4.711394 6.427229 1.304397 8.888105 5.982472 17 C 6.029915 8.036495 2.305430 7.756008 7.345663 18 C 5.242473 7.366266 1.377543 6.858406 6.548457 19 C 8.244439 10.391807 6.482176 1.162487 9.106173 20 C 5.631026 7.867930 2.461142 5.389728 6.855030 21 C 6.548315 8.799808 3.730695 4.829853 7.728873 22 C 7.271426 9.522184 4.875027 3.508347 8.344843 23 C 7.191066 9.402562 5.085691 2.591201 8.171516 24 C 6.364069 8.533954 4.248320 3.508870 7.346059 25 C 5.531461 7.727832 2.867752 4.830974 6.646654 26 C 4.017568 4.363368 4.421439 11.335008 4.647098 27 C 4.389683 4.473325 5.177428 11.500559 4.769591 28 C 5.473593 5.047019 6.526683 12.813682 5.614687 29 C 6.165270 5.500885 7.201882 13.904809 6.287132 30 C 5.906977 5.407484 6.683473 13.777982 6.194170 31 C 4.901905 4.858140 5.358667 12.559365 5.423563 32 H 2.100222 2.150303 6.357752 9.659364 1.081906 33 H 3.230202 2.148954 6.155945 12.279571 3.145742 34 H 3.254506 5.039115 1.905310 8.155648 4.395738 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899893 8.926162 3.349440 7.712875 8.199932 37 H 6.920588 9.125710 4.072041 5.633696 8.125430 38 H 8.104819 10.336391 5.833606 3.490999 9.146997 39 H 6.620215 8.677827 4.888204 3.492309 7.481681 40 H 5.115879 7.206709 2.520809 5.645304 6.207709 41 H 4.181391 4.545557 4.920041 10.691868 4.576078 42 H 7.112494 6.226185 8.275211 14.906219 7.111684 43 H 6.703888 6.076774 7.445128 14.691531 6.962923 44 H 3.259706 3.955398 4.079939 10.964997 4.116298 45 H 2.521040 4.186136 2.760494 9.208794 3.749573 46 H 5.635032 6.959953 2.985499 9.629240 6.663195 47 H 6.634275 7.914941 3.468627 10.540140 7.738839 48 H 6.076775 6.932282 4.175761 11.318396 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380056 1.552339 0.000000 14 C 4.787466 2.541600 1.563880 0.000000 15 C 5.883332 3.914302 2.559922 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207041 4.782704 4.811569 3.912245 4.669237 18 C 6.669699 4.379747 4.263793 3.667442 4.342917 19 C 10.375046 8.959015 8.918545 8.913519 9.256430 20 C 7.386589 5.359569 5.275884 4.929713 5.473904 21 C 8.379792 6.405389 6.522735 6.142185 6.763153 22 C 9.259335 7.483832 7.588296 7.339741 7.878718 23 C 9.257268 7.670905 7.619830 7.537241 7.927624 24 C 8.368445 6.824720 6.587682 6.593356 6.867906 25 C 7.390759 5.626453 5.332549 5.231804 5.558171 26 C 3.299838 2.514513 1.523586 2.534754 2.994813 27 C 3.724544 3.582691 2.532715 3.619719 3.661283 28 C 4.385762 4.722856 3.806966 4.766732 4.653828 29 C 4.687430 5.082012 4.350900 5.121833 5.092990 30 C 4.351269 4.392920 3.848364 4.420313 4.634081 31 C 3.660247 3.108411 2.562013 3.123695 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855834 3.585851 4.860540 5.904532 34 H 4.398157 2.662019 1.921868 2.469773 3.061720 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125494 5.740520 5.870853 4.948534 5.668835 37 H 8.625485 6.561901 6.816779 6.309113 7.040275 38 H 10.098979 8.346837 8.551148 8.270993 8.856976 39 H 8.615658 7.279888 6.927879 7.069096 7.210626 40 H 6.837742 5.136404 4.613926 4.607227 4.787281 41 H 4.019429 3.824103 2.724671 3.859929 3.813247 42 H 5.519604 6.130019 5.434766 6.172651 6.057063 43 H 4.996355 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810003 4.220994 45 H 3.299558 1.091388 2.176342 2.732618 4.175843 46 H 6.069159 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322709 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158086 3.762410 2.485259 3.716555 1.401822 26 C 3.860722 6.240608 5.749116 10.280738 6.755626 27 C 4.868212 7.229870 6.544556 10.511699 7.359633 28 C 6.122550 8.522672 7.897233 11.845924 8.739209 29 C 6.573673 8.983932 8.545518 12.897393 9.538583 30 C 5.869204 8.214728 7.958902 12.719310 9.088072 31 C 4.527935 6.853059 6.606901 11.479758 7.760383 32 H 6.768698 7.947571 7.061821 8.905546 7.158323 33 H 5.721198 7.616162 7.214121 11.288148 8.079310 34 H 2.422901 4.170344 3.155136 7.093129 3.768219 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825928 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183357 5.881626 4.632053 2.674491 3.407310 40 H 3.779863 4.033615 2.685885 4.591029 2.151809 41 H 4.884952 7.125617 6.264538 9.746001 6.892770 42 H 7.638021 10.050823 9.622082 13.914802 10.608963 43 H 6.515102 8.776849 8.662130 13.614710 9.866078 44 H 3.376584 5.133030 5.001301 9.872373 6.121703 45 H 2.554310 3.921064 3.532132 8.118777 4.475671 46 H 2.763849 4.791626 4.182423 8.565465 5.078067 47 H 2.689319 4.480372 4.393031 9.430284 5.579058 48 H 3.434345 5.703681 5.399190 10.233746 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029856 9.070000 9.021704 7.912346 6.702383 27 C 8.693040 9.599574 9.351458 8.128483 7.044645 28 C 10.075797 10.982466 10.709932 9.465120 8.405891 29 C 10.838909 11.845227 11.698923 10.508757 9.368175 30 C 10.323017 11.429368 11.445987 10.350492 9.120783 31 C 8.969695 10.099964 10.178106 9.135046 7.873456 32 H 7.941627 8.390503 8.112793 7.341048 6.832592 33 H 9.098856 10.063537 10.119932 9.215079 8.157199 34 H 5.100712 5.995097 5.839870 4.721991 3.527756 35 H 6.800805 8.069981 8.397399 7.540822 6.166301 36 H 2.928275 4.248908 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243796 9.035675 8.656314 7.381271 6.398760 42 H 11.916189 12.911453 12.736224 11.525477 10.406900 43 H 11.054681 12.213234 12.312801 11.263147 10.000797 44 H 7.088534 8.245620 8.554963 7.776864 6.541022 45 H 5.419323 6.517957 6.812221 6.091251 4.901666 46 H 6.433144 7.420159 7.299484 6.144459 4.914605 47 H 6.774070 7.930455 8.086527 7.124214 5.812744 48 H 7.825946 8.928221 8.927637 7.816061 6.534594 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616422 5.599630 6.417021 7.180020 7.193864 33 H 3.148704 3.672830 4.081439 4.071327 3.593894 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294806 8.306130 9.593837 10.024558 9.210675 37 H 8.335394 9.139825 10.509630 11.159135 10.518786 38 H 10.049425 10.624573 12.009682 12.843070 12.381104 39 H 8.133774 8.164790 9.447009 10.583100 10.566906 40 H 5.881135 6.106776 7.445550 8.456887 8.301511 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732404 5.437925 5.220939 47 H 4.003987 4.723031 5.635115 5.956177 5.402026 48 H 2.662832 3.187473 3.923727 4.232044 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461398 0.000000 33 H 3.094384 4.161931 0.000000 34 H 4.431121 5.027104 4.973605 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850983 8.752867 8.539074 5.212963 5.205185 37 H 9.142025 8.404849 9.278397 5.630773 6.814914 38 H 11.035627 9.150827 10.906260 7.019738 8.938907 39 H 9.428985 7.387148 9.488314 5.010006 8.078553 40 H 7.113617 6.460440 7.566486 2.739790 5.624298 41 H 3.368901 5.262061 4.237045 3.170740 4.520414 42 H 3.389606 7.959835 4.838298 6.929723 6.060564 43 H 2.135761 7.983216 4.096214 6.552580 4.572748 44 H 2.806687 5.154058 2.676423 3.641914 2.556707 45 H 4.104505 4.599343 3.786183 2.555168 3.024887 46 H 4.246018 7.406213 6.245684 2.639173 3.062187 47 H 4.424280 8.587439 6.821969 3.870536 2.512196 48 H 3.062405 7.870332 5.725503 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305409 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301687 4.959123 4.305557 0.000000 40 H 4.763521 4.299983 4.958066 2.472565 0.000000 41 H 8.202636 8.801436 10.082442 7.315646 5.415753 42 H 11.087560 12.242261 13.914603 11.558292 9.475450 43 H 9.723636 11.167269 13.133749 11.531770 9.223249 44 H 6.023676 7.103610 9.054953 8.290245 6.096501 45 H 4.826188 5.526013 7.338647 6.660570 4.587166 46 H 5.803031 6.868173 8.444824 6.372291 4.036964 47 H 5.371079 6.958190 8.858594 7.544208 5.157730 48 H 6.700417 8.105692 9.917315 8.081537 5.697125 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762104 4.404146 47 H 4.891492 6.870116 5.981902 4.903615 4.822735 48 H 3.550659 5.128919 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562388036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000045 -0.000006 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2864 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2920 2429. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 0.000000649 0.000000222 2 9 0.000000271 0.000001102 0.000000659 3 9 -0.000000408 0.000000493 -0.000000016 4 8 -0.000000085 0.000000031 -0.000000229 5 7 0.000000608 -0.000000159 0.000000340 6 7 0.000000786 -0.000000582 0.000000448 7 7 0.000000865 -0.000000479 0.000000450 8 7 -0.000000013 0.000000077 0.000000170 9 7 -0.000000311 -0.000002146 -0.000001015 10 6 0.000000759 -0.000000748 0.000000190 11 6 0.000001017 0.000000117 0.000000612 12 6 0.000000484 0.000000024 0.000000347 13 6 0.000000134 0.000000375 0.000000259 14 6 -0.000000100 0.000000644 0.000000172 15 6 -0.000000603 0.000000729 -0.000000071 16 6 -0.000000545 0.000000381 -0.000000241 17 6 0.000000179 0.000000242 -0.000000133 18 6 -0.000000280 -0.000000412 0.000000219 19 6 -0.000000648 -0.000001589 -0.000001186 20 6 -0.000000253 -0.000000433 -0.000000415 21 6 -0.000000097 -0.000000716 -0.000000506 22 6 -0.000000012 -0.000001110 -0.000000542 23 6 -0.000000285 -0.000001353 -0.000000708 24 6 -0.000000510 -0.000001182 -0.000000765 25 6 -0.000000360 -0.000000763 -0.000000442 26 6 0.000000062 0.000000507 0.000000291 27 6 -0.000000018 0.000000386 -0.000000097 28 6 -0.000000213 0.000000632 0.000000100 29 6 -0.000000018 0.000000951 0.000000405 30 6 0.000000195 0.000001132 0.000000431 31 6 0.000000016 0.000001042 0.000000406 32 1 0.000000919 -0.000001064 0.000000226 33 1 0.000000832 0.000000232 0.000000714 34 1 -0.000000259 -0.000000100 -0.000000078 35 1 -0.000000002 0.000000935 0.000000351 36 1 0.000000049 0.000000192 0.000000031 37 1 0.000000081 -0.000000516 -0.000000171 38 1 -0.000000039 -0.000001224 -0.000000542 39 1 -0.000000640 -0.000001326 -0.000000921 40 1 -0.000000506 -0.000000655 -0.000000588 41 1 -0.000000286 0.000000134 -0.000000118 42 1 -0.000000071 0.000001128 0.000000433 43 1 0.000000240 0.000001410 0.000000748 44 1 0.000000589 0.000000440 0.000000568 45 1 0.000000464 0.000000034 0.000000403 46 1 -0.000000698 0.000000541 -0.000000282 47 1 -0.000000721 0.000000987 -0.000000104 48 1 -0.000000602 0.000001008 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002146 RMS 0.000000612 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 0.000000075 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 DE= 6.82D-12 DEPred=-2.04D-11 R=-3.34D-01 Trust test=-3.34D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00288 0.00324 0.00414 0.00670 Eigenvalues --- 0.00810 0.00961 0.01175 0.01346 0.01631 Eigenvalues --- 0.01804 0.01907 0.02053 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02186 0.02191 Eigenvalues --- 0.02194 0.02210 0.02219 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02302 0.02427 Eigenvalues --- 0.02493 0.02509 0.03252 0.04611 0.04686 Eigenvalues --- 0.04970 0.05134 0.05433 0.05551 0.05603 Eigenvalues --- 0.05807 0.05952 0.06648 0.06873 0.07253 Eigenvalues --- 0.07404 0.08566 0.08587 0.09761 0.12695 Eigenvalues --- 0.14916 0.15557 0.15748 0.15915 0.15958 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16013 0.16052 0.16139 0.16780 0.18395 Eigenvalues --- 0.18948 0.19656 0.20752 0.22022 0.22218 Eigenvalues --- 0.22630 0.22901 0.23277 0.23381 0.23962 Eigenvalues --- 0.24460 0.24655 0.24880 0.24967 0.25019 Eigenvalues --- 0.25168 0.25281 0.25774 0.25973 0.27371 Eigenvalues --- 0.27797 0.29425 0.29784 0.30623 0.31553 Eigenvalues --- 0.32788 0.33659 0.34455 0.34516 0.34556 Eigenvalues --- 0.34679 0.34772 0.34823 0.35296 0.35362 Eigenvalues --- 0.35419 0.35476 0.35478 0.35498 0.35515 Eigenvalues --- 0.35770 0.35852 0.35973 0.36505 0.36857 Eigenvalues --- 0.40282 0.40374 0.40958 0.41845 0.42434 Eigenvalues --- 0.42993 0.44481 0.45506 0.46020 0.46706 Eigenvalues --- 0.46866 0.46968 0.47520 0.47709 0.48052 Eigenvalues --- 0.48093 0.48710 0.49404 0.51875 0.52497 Eigenvalues --- 0.52953 0.54148 0.54941 0.56961 0.59561 Eigenvalues --- 0.62926 0.68371 1.26391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-9.89435722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76713291D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 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0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.725745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964497 7.976748 6.695593 2 9 0 -1.994331 10.815293 2.800161 3 9 0 2.387447 9.359520 -0.035668 4 8 0 1.081011 8.426305 4.480073 5 7 0 1.111711 11.204394 5.090345 6 7 0 2.122926 10.931871 5.939909 7 7 0 2.690408 12.624111 4.552365 8 7 0 -0.489786 7.380838 6.490486 9 7 0 3.765613 4.212178 11.970152 10 6 0 3.042687 11.808011 5.577966 11 6 0 1.467038 12.210295 4.272063 12 6 0 -0.110327 10.433966 5.116351 13 6 0 -0.055210 9.193685 4.184460 14 6 0 -1.352943 8.342983 4.379180 15 6 0 -1.366340 7.119111 3.456252 16 6 0 -1.476122 7.894288 5.808603 17 6 0 -2.183969 7.277374 8.050629 18 6 0 -0.864726 7.031729 7.769223 19 6 0 2.980436 4.692230 11.259924 20 6 0 0.122834 6.437031 8.679355 21 6 0 -0.115389 6.360137 10.059243 22 6 0 0.815473 5.786461 10.908641 23 6 0 2.015153 5.281921 10.387161 24 6 0 2.268633 5.359914 9.011450 25 6 0 1.327978 5.932956 8.170789 26 6 0 0.069231 9.646552 2.735067 27 6 0 1.185634 9.289133 1.978595 28 6 0 1.300311 9.719501 0.666069 29 6 0 0.336658 10.505371 0.054538 30 6 0 -0.781835 10.868907 0.796901 31 6 0 -0.894623 10.438574 2.108515 32 1 0 4.000341 11.863040 6.078356 33 1 0 0.811807 12.606969 3.509021 34 1 0 0.897437 7.979323 5.329608 35 1 0 -2.211480 8.977542 4.142622 36 1 0 -2.733958 7.070053 8.957437 37 1 0 -1.029256 6.766812 10.479639 38 1 0 0.623758 5.733954 11.974888 39 1 0 3.196970 4.969228 8.608644 40 1 0 1.518790 5.987015 7.104847 41 1 0 1.958428 8.674994 2.423763 42 1 0 0.460297 10.822985 -0.974641 43 1 0 -1.568513 11.481846 0.371007 44 1 0 -0.941640 11.084336 4.839502 45 1 0 -0.251106 10.109693 6.148899 46 1 0 -0.485580 6.498860 3.638242 47 1 0 -2.260915 6.517494 3.635821 48 1 0 -1.365825 7.427479 2.407919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916600 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634303 4.241120 4.792660 0.000000 5 N 5.441506 3.878639 5.595273 2.844495 0.000000 6 N 5.931751 5.179133 6.184641 3.081325 1.348549 7 N 7.626884 5.318724 5.639095 4.496328 2.190276 8 N 2.553697 5.260954 7.401644 2.757202 4.375473 9 N 9.342769 12.683328 13.135227 9.003734 10.161989 10 C 7.212068 5.837229 6.159329 4.060724 2.081057 11 C 6.590518 4.011684 5.246963 3.809313 1.344501 12 C 4.083897 3.009920 5.825513 2.419677 1.444857 13 C 4.031213 2.882029 4.878889 1.402590 2.495051 14 C 2.845523 3.002831 5.874925 2.437470 3.842909 15 C 3.712543 3.806126 5.594985 2.957448 5.049806 16 C 1.734592 4.225108 7.157484 2.930352 4.262578 17 C 1.713029 6.334055 9.519526 4.972827 5.919989 18 C 2.540625 6.346884 8.769924 4.068076 5.337960 19 C 8.183117 11.567533 12.236243 7.969787 9.163194 20 C 3.979654 7.629973 9.466839 4.744394 6.048686 21 C 4.695208 8.721990 10.824404 6.068571 7.047165 22 C 6.069209 9.946437 11.619628 6.954550 7.955772 23 C 6.759191 10.210619 11.198249 6.756734 7.996758 24 C 6.292587 9.301298 9.892488 5.598801 7.132425 25 C 4.977814 7.982393 8.955989 4.460848 6.109334 26 C 5.260943 2.372443 3.624014 2.357488 3.010145 27 C 6.418412 3.621645 2.346607 2.648172 3.654679 28 C 7.588211 4.075509 1.343088 4.033247 4.670621 29 C 7.835507 3.614969 2.350925 4.945901 5.142830 30 C 6.922657 2.342237 3.607737 4.796067 4.704437 31 C 5.602344 1.352646 4.066184 3.684650 3.674666 32 H 7.999576 6.912340 6.800760 4.784155 3.123166 33 H 6.771533 3.403968 5.058991 4.300392 2.134888 34 H 4.096395 4.775264 5.736834 0.977344 3.241025 35 H 2.843639 2.286195 6.225282 3.355329 4.111039 36 H 2.447689 7.244717 10.599358 6.036572 6.843708 37 H 4.419062 8.734756 11.356394 6.572818 7.302079 38 H 6.765844 10.809719 12.669206 7.976846 8.806857 39 H 7.118188 9.739844 9.729036 5.785651 7.456811 40 H 4.922030 7.361020 7.944515 3.609878 5.607582 41 H 6.555248 4.510750 2.588713 2.249471 3.771665 42 H 8.869204 4.502709 2.595631 5.990264 6.111781 43 H 7.364433 2.554682 4.507690 5.765478 5.434402 44 H 4.146581 2.310726 6.150211 3.359381 2.072097 45 H 3.494398 3.840671 6.765618 2.719064 2.043569 46 H 4.204352 4.648689 5.471314 2.622581 5.177064 47 H 3.462175 4.386396 6.569948 3.940152 5.954601 48 H 4.608861 3.467875 4.877597 3.358346 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442885 6.431319 0.000000 9 N 9.176956 11.266776 7.627291 0.000000 10 C 1.320828 1.357194 5.736804 9.953861 0.000000 11 C 2.201424 1.321532 5.663410 11.336397 2.085638 12 C 2.431784 3.599852 3.369544 10.035345 3.470243 13 C 3.293504 4.409263 2.965304 10.001554 4.286435 14 C 4.606504 5.891243 2.475556 10.044204 5.724079 15 C 5.734167 6.925583 3.169136 10.357301 6.776945 16 C 4.711401 6.427234 1.304398 8.888105 5.982480 17 C 6.029911 8.036479 2.305430 7.756005 7.345657 18 C 5.242476 7.366267 1.377543 6.858405 6.548462 19 C 8.244453 10.391833 6.482175 1.162487 9.106200 20 C 5.631031 7.867937 2.461142 5.389727 6.855041 21 C 6.548260 8.799748 3.730688 4.829853 7.728818 22 C 7.271380 9.522136 4.875022 3.508347 8.344797 23 C 7.191077 9.402583 5.085690 2.591201 8.171538 24 C 6.364142 8.534044 4.248326 3.508869 7.346151 25 C 5.531538 7.727921 2.867760 4.830973 6.646746 26 C 4.017552 4.363370 4.421440 11.335010 4.647087 27 C 4.389660 4.473334 5.177430 11.500564 4.769577 28 C 5.473566 5.047022 6.526686 12.813688 5.614666 29 C 6.165245 5.500878 7.201884 13.904814 6.287107 30 C 5.906956 5.407470 6.683475 13.777985 6.194148 31 C 4.901890 4.858130 5.358667 12.559367 5.423547 32 H 2.100222 2.150303 6.357769 9.659401 1.081906 33 H 3.230202 2.148954 6.155950 12.279586 3.145742 34 H 3.254509 5.039138 1.905311 8.155651 4.395752 35 H 5.082983 6.123223 3.320565 10.940957 6.138244 36 H 6.899887 8.926140 3.349439 7.712868 8.199921 37 H 6.920485 9.125592 4.072027 5.633698 8.125319 38 H 8.104740 10.336303 5.833598 3.490999 9.146912 39 H 6.620334 8.677975 4.888213 3.492307 7.481829 40 H 5.116020 7.206865 2.520825 5.645304 6.207868 41 H 4.181368 4.545577 4.920044 10.691875 4.576069 42 H 7.112467 6.226175 8.275213 14.906225 7.111657 43 H 6.703869 6.076754 7.445128 14.691532 6.962899 44 H 3.259710 3.955393 4.079929 10.964988 4.116297 45 H 2.521047 4.186135 2.760488 9.208783 3.749577 46 H 5.635029 6.959973 2.985498 9.629241 6.663204 47 H 6.634275 7.914950 3.468628 10.540143 7.738843 48 H 6.076767 6.932292 4.175760 11.318397 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380067 1.552339 0.000000 14 C 4.787471 2.541599 1.563880 0.000000 15 C 5.883345 3.914302 2.559924 1.532918 0.000000 16 C 5.445279 2.965565 2.518981 1.503247 2.479215 17 C 7.207019 4.782683 4.811562 3.912246 4.669247 18 C 6.669693 4.379733 4.263789 3.667442 4.342922 19 C 10.375061 8.959009 8.918544 8.913519 9.256431 20 C 7.386588 5.359557 5.275880 4.929713 5.473908 21 C 8.379730 6.405333 6.522706 6.142177 6.763166 22 C 9.259285 7.483785 7.588272 7.339734 7.878729 23 C 9.257279 7.670897 7.619829 7.537241 7.927626 24 C 8.368517 6.824753 6.587707 6.593364 6.867899 25 C 7.390831 5.626491 5.332577 5.231813 5.558163 26 C 3.299849 2.514513 1.523586 2.534755 2.994818 27 C 3.724564 3.582690 2.532715 3.619721 3.661289 28 C 4.385778 4.722856 3.806967 4.766734 4.653835 29 C 4.687435 5.082011 4.350901 5.121835 5.092997 30 C 4.351265 4.392920 3.848365 4.420315 4.634088 31 C 3.660243 3.108411 2.562013 3.123696 3.613551 32 H 3.130640 4.457051 5.211506 6.628398 7.627684 33 H 1.081162 2.855833 3.585868 4.860545 5.904550 34 H 4.398178 2.662018 1.921867 2.469772 3.061718 35 H 4.898872 2.735720 2.167480 1.093485 2.153864 36 H 8.125466 5.740496 5.870845 4.948535 5.668847 37 H 8.625369 6.561807 6.816727 6.309096 7.040292 38 H 10.098893 8.346767 8.551111 8.270983 8.856992 39 H 8.615780 7.279951 6.927923 7.069109 7.210613 40 H 6.837877 5.136488 4.613986 4.607244 4.787260 41 H 4.019457 3.824102 2.724671 3.859931 3.813252 42 H 5.519607 6.130019 5.434767 6.172653 6.057070 43 H 4.996343 5.073721 4.697679 5.095525 5.347249 44 H 2.718732 1.091196 2.188470 2.809997 4.220991 45 H 3.299555 1.091388 2.176342 2.732621 4.175845 46 H 6.069179 4.220270 2.783101 2.168432 1.092506 47 H 6.834503 4.706990 3.511145 2.170116 1.092910 48 H 5.863061 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607089 5.695922 0.000000 20 C 3.594645 2.534326 1.468768 4.227241 0.000000 21 C 4.719444 3.025702 2.501347 3.715869 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423367 23 C 6.322709 5.203252 4.267216 1.428714 2.798527 24 C 5.541162 4.942215 3.762451 2.451143 2.423824 25 C 4.158091 3.762402 2.485259 3.716554 1.401822 26 C 3.860722 6.240603 5.749113 10.280740 6.755624 27 C 4.868213 7.229869 6.544557 10.511703 7.359634 28 C 6.122552 8.522671 7.897234 11.845929 8.739211 29 C 6.573674 8.983930 8.545517 12.897397 9.538583 30 C 5.869204 8.214723 7.958899 12.719312 9.088071 31 C 4.527934 6.853052 6.606898 11.479758 7.760380 32 H 6.768708 7.947571 7.061832 8.905581 7.158339 33 H 5.721194 7.616132 7.214110 11.288160 8.079305 34 H 2.422901 4.170342 3.155134 7.093132 3.768219 35 H 2.118887 4.261906 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215254 6.603771 2.939270 37 H 4.825917 2.737540 2.728298 4.581524 2.162658 38 H 6.862915 5.066091 4.646227 2.674003 3.406726 39 H 6.183364 5.881617 4.632053 2.674490 3.407309 40 H 3.779872 4.033603 2.685884 4.591029 2.151809 41 H 4.884955 7.125617 6.264540 9.746007 6.892772 42 H 7.638022 10.050821 9.622082 13.914806 10.608963 43 H 6.515102 8.776843 8.662127 13.614710 9.866075 44 H 3.376572 5.132999 5.001280 9.872362 6.121684 45 H 2.554307 3.921041 3.532115 8.118765 4.475654 46 H 2.763849 4.791636 4.182428 8.565467 5.078071 47 H 2.689321 4.480388 4.393039 9.430287 5.579065 48 H 3.434345 5.703689 5.399194 10.233747 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029830 9.069978 9.021705 7.912372 6.702411 27 C 8.693018 9.599555 9.351461 8.128512 7.044675 28 C 10.075775 10.982448 10.709936 9.465149 8.405921 29 C 10.838885 11.845207 11.698926 10.508784 9.368202 30 C 10.322991 11.429346 11.445988 10.350516 9.120809 31 C 8.969667 10.099941 10.178106 9.135070 7.873482 32 H 7.941576 8.390461 8.112822 7.341152 6.832693 33 H 9.098792 10.063484 10.119939 9.215144 8.157264 34 H 5.100689 5.995079 5.839872 4.722017 3.527788 35 H 6.800794 8.069972 8.397398 7.540831 6.166311 36 H 2.928287 4.248914 5.272152 5.287099 4.290820 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243776 9.035659 8.656319 7.381302 6.398792 42 H 11.916166 12.911433 12.736228 11.525504 10.406927 43 H 11.054654 12.213211 12.312801 11.263170 10.000822 44 H 7.088473 8.245567 8.554950 7.776890 6.541052 45 H 5.419260 6.517903 6.812207 6.091279 4.901701 46 H 6.433159 7.420172 7.299487 6.144449 4.914592 47 H 6.774098 7.930479 8.086532 7.124198 5.812725 48 H 7.825955 8.928230 8.927638 7.816056 6.534588 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616407 5.599609 6.416991 7.179988 7.193836 33 H 3.148729 3.672872 4.081481 4.071356 3.593905 34 H 3.193309 3.609425 4.993909 5.875521 5.631615 35 H 2.762323 4.039862 4.996959 5.053682 4.100610 36 H 7.294801 8.306128 9.593836 10.024555 9.210670 37 H 8.335345 9.139781 10.509587 11.159089 10.518737 38 H 10.049389 10.624541 12.009650 12.843036 12.381068 39 H 8.133820 8.164840 9.447058 10.583147 10.566950 40 H 5.881191 6.106835 7.445606 8.456940 8.301562 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741849 3.991596 4.930179 4.986494 4.051490 45 H 3.459966 4.486533 5.711442 6.135411 5.431571 46 H 3.321371 3.651439 4.732415 5.437935 5.220948 47 H 4.003991 4.723037 5.635123 5.956184 5.402031 48 H 2.662836 3.187478 3.923734 4.232052 3.844458 31 32 33 34 35 31 C 0.000000 32 H 6.461379 0.000000 33 H 3.094392 4.161930 0.000000 34 H 4.431121 5.027116 4.973628 0.000000 35 H 2.829544 7.117576 4.765969 3.474296 0.000000 36 H 7.850976 8.752864 8.539036 5.212960 5.205184 37 H 9.141974 8.404741 9.278279 5.630733 6.814893 38 H 11.035590 9.150743 10.906173 7.019710 8.938894 39 H 9.429028 7.387314 9.488427 5.010050 8.078568 40 H 7.113668 6.460608 7.566610 2.739862 5.624316 41 H 3.368901 5.262043 4.237093 3.170741 4.520414 42 H 3.389606 7.959799 4.838325 6.929723 6.060564 43 H 2.135761 7.983187 4.096212 6.552579 4.572748 44 H 2.806691 5.154059 2.676410 3.641911 2.556700 45 H 4.104508 4.599349 3.786176 2.555164 3.024893 46 H 4.246025 7.406219 6.245711 2.639171 3.062188 47 H 4.424284 8.587443 6.821980 3.870536 2.512195 48 H 3.062412 7.870328 5.725524 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305443 0.000000 38 H 4.707911 2.456627 0.000000 39 H 6.301669 4.959124 4.305556 0.000000 40 H 4.763500 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801395 10.082413 7.315699 5.415816 42 H 11.087558 12.242216 13.914570 11.558339 9.475502 43 H 9.723629 11.167219 13.133711 11.531812 9.223297 44 H 6.023642 7.103509 9.054877 8.290300 6.096572 45 H 4.826163 5.525910 7.338571 6.660627 4.587247 46 H 5.803043 6.868195 8.444843 6.372272 4.036933 47 H 5.371098 6.958233 8.858630 7.544178 5.157686 48 H 6.700428 8.105704 9.917326 8.081528 5.697111 41 42 43 44 45 41 H 0.000000 42 H 4.290385 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477848 5.986484 4.529727 0.000000 45 H 4.562570 7.194422 6.082960 1.772368 0.000000 46 H 3.490515 6.393076 6.056213 4.762102 4.404145 47 H 4.891498 6.870124 5.981907 4.903609 4.822736 48 H 3.550663 5.128927 4.541804 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303223 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560315936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000053 0.000010 -0.000018 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2367 2298. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 0.000000508 0.000000399 2 9 0.000000453 0.000001017 0.000000602 3 9 -0.000000240 0.000000428 -0.000000159 4 8 -0.000000027 -0.000000052 -0.000000299 5 7 0.000000527 -0.000000107 0.000000412 6 7 0.000000602 -0.000000365 0.000000283 7 7 0.000001167 -0.000000426 0.000000506 8 7 -0.000000277 -0.000000038 -0.000000599 9 7 -0.000000613 -0.000001964 -0.000001290 10 6 0.000000904 -0.000000814 0.000000311 11 6 0.000000631 -0.000000311 0.000000638 12 6 0.000000600 0.000000171 0.000000290 13 6 0.000000030 0.000000660 0.000000018 14 6 -0.000000274 0.000000267 0.000000088 15 6 -0.000000512 0.000000967 -0.000000021 16 6 0.000000091 0.000000548 0.000000472 17 6 -0.000000402 0.000000277 0.000000047 18 6 -0.000000047 0.000000155 -0.000000319 19 6 -0.000000221 -0.000001818 -0.000000811 20 6 -0.000000130 -0.000000606 -0.000000385 21 6 -0.000000104 -0.000000693 -0.000000181 22 6 -0.000000083 -0.000001203 -0.000000628 23 6 -0.000000364 -0.000001330 -0.000000685 24 6 -0.000000461 -0.000001070 -0.000000668 25 6 -0.000000378 -0.000000756 -0.000000712 26 6 -0.000000016 0.000000570 0.000000169 27 6 -0.000000247 0.000000401 0.000000186 28 6 -0.000000293 0.000000632 0.000000204 29 6 0.000000016 0.000000997 0.000000275 30 6 0.000000076 0.000001110 0.000000696 31 6 0.000000100 0.000000889 0.000000545 32 1 0.000000930 -0.000001045 0.000000219 33 1 0.000000858 0.000000283 0.000000651 34 1 -0.000000113 -0.000000324 0.000000150 35 1 -0.000000029 0.000000894 0.000000335 36 1 -0.000000088 0.000000088 0.000000094 37 1 0.000000013 -0.000000598 -0.000000176 38 1 -0.000000090 -0.000001278 -0.000000551 39 1 -0.000000572 -0.000001279 -0.000000964 40 1 -0.000000469 -0.000000553 -0.000000600 41 1 -0.000000293 0.000000136 -0.000000143 42 1 -0.000000068 0.000001133 0.000000381 43 1 0.000000232 0.000001421 0.000000703 44 1 0.000000614 0.000000472 0.000000630 45 1 0.000000515 0.000000055 0.000000317 46 1 -0.000000719 0.000000567 -0.000000288 47 1 -0.000000695 0.000001000 -0.000000108 48 1 -0.000000588 0.000000987 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001964 RMS 0.000000613 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 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 DE= -4.82D-11 DEPred=-3.73D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00172 0.00313 0.00320 0.00420 0.00592 Eigenvalues --- 0.00790 0.00952 0.01129 0.01390 0.01631 Eigenvalues --- 0.01805 0.01906 0.02049 0.02070 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02185 0.02193 Eigenvalues --- 0.02201 0.02210 0.02221 0.02225 0.02237 Eigenvalues --- 0.02244 0.02262 0.02270 0.02304 0.02421 Eigenvalues --- 0.02493 0.02510 0.03247 0.04606 0.04687 Eigenvalues --- 0.04925 0.05176 0.05438 0.05559 0.05605 Eigenvalues --- 0.05792 0.05938 0.06654 0.06920 0.07189 Eigenvalues --- 0.07415 0.08565 0.08590 0.09745 0.12702 Eigenvalues --- 0.15012 0.15562 0.15759 0.15891 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16015 0.16054 0.16144 0.16788 0.18287 Eigenvalues --- 0.18910 0.19620 0.21068 0.22028 0.22126 Eigenvalues --- 0.22533 0.22924 0.23306 0.23425 0.24001 Eigenvalues --- 0.24417 0.24691 0.24887 0.24964 0.25038 Eigenvalues --- 0.25166 0.25453 0.25780 0.25918 0.27564 Eigenvalues --- 0.28004 0.29460 0.29812 0.30700 0.31606 Eigenvalues --- 0.32897 0.33809 0.34450 0.34525 0.34558 Eigenvalues --- 0.34663 0.34768 0.34816 0.35331 0.35416 Eigenvalues --- 0.35430 0.35481 0.35484 0.35498 0.35554 Eigenvalues --- 0.35830 0.35902 0.35999 0.36528 0.36923 Eigenvalues --- 0.40261 0.40417 0.40937 0.41859 0.42437 Eigenvalues --- 0.43019 0.44387 0.45522 0.46057 0.46709 Eigenvalues --- 0.46905 0.46968 0.47547 0.47738 0.48050 Eigenvalues --- 0.48107 0.48858 0.49374 0.51848 0.52402 Eigenvalues --- 0.53399 0.54133 0.55194 0.57076 0.59599 Eigenvalues --- 0.63181 0.68328 1.26492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.34943134D-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= 1.71734573D-03 Quartic linear search produced a step of -0.20823. Iteration 1 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 -0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 -0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 -0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 -0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 -0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 -0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 0.00000 2.60318 R15 2.19678 -0.00000 -0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 -0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 -0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 -0.00000 0.00000 0.00000 2.06206 R20 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 -0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 -0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 -0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 -0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 -0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 -0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 -0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 0.00000 -0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04891 R43 2.63639 -0.00000 -0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 -0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 -0.00000 -0.00000 -0.00000 2.61861 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 -0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 -0.00000 0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 -0.00000 0.00000 2.25675 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 -0.00000 -0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 -0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 -0.00000 -0.00000 -0.00000 1.96622 A16 1.89861 0.00000 0.00000 -0.00000 0.00000 1.89861 A17 1.85934 -0.00000 -0.00000 0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 0.00000 -0.00000 0.00000 0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 -0.00000 0.00000 0.00000 1.91705 A22 1.92663 -0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 0.00000 -0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 -0.00000 -0.00000 -0.00000 1.94613 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 -0.00000 0.00000 0.00000 1.89652 A37 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 -0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 0.00000 -0.00000 0.00000 0.00000 2.14404 A41 2.15630 -0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 -0.00000 0.00000 0.00000 2.10622 A44 2.24920 0.00000 0.00000 -0.00000 0.00000 2.24920 A45 1.98996 0.00000 -0.00000 0.00000 0.00000 1.98996 A46 2.08842 -0.00000 -0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 -0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07520 0.00000 -0.00000 0.00000 0.00000 2.07520 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 0.00000 -0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 0.00000 2.09000 A55 2.09937 -0.00000 -0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 -0.00000 0.00000 0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 -0.00000 -0.00000 0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 0.00000 -0.00000 0.00000 0.00000 2.09165 A66 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 -0.00000 -0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 -0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 -0.00000 -0.00000 0.00000 0.00000 2.13704 A75 2.06230 -0.00000 -0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 -0.00000 0.00000 0.00000 2.11981 A78 2.08261 -0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 -0.00000 -0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 -0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 0.00000 -0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 A85 3.14192 0.00000 -0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11756 -0.00000 -0.00000 -0.00001 -0.00001 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 -0.00000 0.00000 0.00000 -3.11308 D5 1.28033 0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 -0.00000 -0.00000 -0.00001 -0.00001 -0.82428 D7 -2.92361 0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.384153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964508 7.976719 6.695585 2 9 0 -1.994329 10.815301 2.800166 3 9 0 2.387440 9.359512 -0.035669 4 8 0 1.081008 8.426302 4.480074 5 7 0 1.111718 11.204390 5.090347 6 7 0 2.122933 10.931862 5.939910 7 7 0 2.690425 12.624096 4.552363 8 7 0 -0.489788 7.380847 6.490488 9 7 0 3.765623 4.212205 11.970155 10 6 0 3.042700 11.807995 5.577964 11 6 0 1.467051 12.210288 4.272063 12 6 0 -0.110323 10.433968 5.116353 13 6 0 -0.055211 9.193687 4.184463 14 6 0 -1.352948 8.342989 4.379182 15 6 0 -1.366347 7.119119 3.456251 16 6 0 -1.476127 7.894289 5.808604 17 6 0 -2.183980 7.277345 8.050620 18 6 0 -0.864732 7.031723 7.769220 19 6 0 2.980443 4.692250 11.259926 20 6 0 0.122831 6.437032 8.679353 21 6 0 -0.115395 6.360131 10.059240 22 6 0 0.815470 5.786461 10.908640 23 6 0 2.015156 5.281935 10.387162 24 6 0 2.268640 5.359935 9.011452 25 6 0 1.327982 5.932969 8.170789 26 6 0 0.069230 9.646554 2.735069 27 6 0 1.185630 9.289130 1.978596 28 6 0 1.300307 9.719497 0.666070 29 6 0 0.336655 10.505370 0.054540 30 6 0 -0.781835 10.868911 0.796904 31 6 0 -0.894622 10.438578 2.108518 32 1 0 4.000355 11.863018 6.078353 33 1 0 0.811822 12.606965 3.509021 34 1 0 0.897434 7.979323 5.329611 35 1 0 -2.211482 8.977550 4.142626 36 1 0 -2.733973 7.070005 8.957422 37 1 0 -1.029267 6.766796 10.479635 38 1 0 0.623751 5.733947 11.974885 39 1 0 3.196983 4.969260 8.608648 40 1 0 1.518797 5.987034 7.104848 41 1 0 1.958423 8.674989 2.423763 42 1 0 0.460294 10.822984 -0.974639 43 1 0 -1.568512 11.481852 0.371012 44 1 0 -0.941634 11.084342 4.839505 45 1 0 -0.251103 10.109696 6.148902 46 1 0 -0.485588 6.498867 3.638239 47 1 0 -2.260923 6.517503 3.635818 48 1 0 -1.365832 7.427490 2.407919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916613 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634308 4.241120 4.792659 0.000000 5 N 5.441532 3.878640 5.595274 2.844495 0.000000 6 N 5.931776 5.179133 6.184642 3.081324 1.348549 7 N 7.626911 5.318726 5.639091 4.496323 2.190276 8 N 2.553697 5.260950 7.401641 2.757198 4.375465 9 N 9.342768 12.683320 13.135219 9.003726 10.161969 10 C 7.212094 5.837230 6.159327 4.060720 2.081057 11 C 6.590545 4.011685 5.246960 3.809310 1.344501 12 C 4.083922 3.009920 5.825514 2.419678 1.444856 13 C 4.031223 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874924 2.437470 3.842909 15 C 3.712531 3.806123 5.594979 2.957446 5.049804 16 C 1.734592 4.225108 7.157482 2.930353 4.262582 17 C 1.713029 6.334064 9.519526 4.972831 5.920010 18 C 2.540625 6.346885 8.769921 4.068075 5.337964 19 C 8.183116 11.567525 12.236236 7.969780 9.163176 20 C 3.979653 7.629970 9.466835 4.744391 6.048683 21 C 4.695208 8.721989 10.824402 6.068570 7.047166 22 C 6.069209 9.946434 11.619625 6.954547 7.955768 23 C 6.759191 10.210612 11.198242 6.756727 7.996744 24 C 6.292586 9.301290 9.892479 5.598792 7.132404 25 C 4.977813 7.982387 8.955981 4.460839 6.109318 26 C 5.260951 2.372442 3.624015 2.357488 3.010145 27 C 6.418415 3.621645 2.346607 2.648171 3.654679 28 C 7.588213 4.075509 1.343088 4.033246 4.670621 29 C 7.835511 3.614970 2.350925 4.945901 5.142831 30 C 6.922663 2.342237 3.607737 4.796067 4.704439 31 C 5.602353 1.352646 4.066185 3.684650 3.674666 32 H 7.999601 6.912341 6.800758 4.784151 3.123167 33 H 6.771561 3.403971 5.058988 4.300389 2.134888 34 H 4.096400 4.775264 5.736835 0.977345 3.241021 35 H 2.843644 2.286194 6.225282 3.355329 4.111040 36 H 2.447689 7.244730 10.599358 6.036577 6.843737 37 H 4.419062 8.734757 11.356394 6.572819 7.302087 38 H 6.765844 10.809716 12.669204 7.976845 8.806856 39 H 7.118187 9.739834 9.729023 5.785639 7.456783 40 H 4.922029 7.361012 7.944504 3.609865 5.607560 41 H 6.555249 4.510749 2.588713 2.249470 3.771664 42 H 8.869207 4.502709 2.595631 5.990264 6.111783 43 H 7.364441 2.554682 4.507690 5.765478 5.434404 44 H 4.146610 2.310725 6.150210 3.359382 2.072097 45 H 3.494427 3.840670 6.765619 2.719066 2.043569 46 H 4.204339 4.648685 5.471305 2.622578 5.177060 47 H 3.462155 4.386394 6.569940 3.940150 5.954601 48 H 4.608850 3.467871 4.877590 3.358345 5.253442 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442876 6.431309 0.000000 9 N 9.176931 11.266747 7.627290 0.000000 10 C 1.320828 1.357194 5.736794 9.953831 0.000000 11 C 2.201424 1.321532 5.663403 11.336374 2.085638 12 C 2.431784 3.599852 3.369538 10.035332 3.470243 13 C 3.293502 4.409260 2.965299 10.001547 4.286433 14 C 4.606504 5.891242 2.475556 10.044202 5.724077 15 C 5.734165 6.925578 3.169141 10.357308 6.776940 16 C 4.711403 6.427236 1.304398 8.888104 5.982481 17 C 6.029932 8.036502 2.305430 7.756005 7.345679 18 C 5.242480 7.366270 1.377543 6.858405 6.548465 19 C 8.244431 10.391809 6.482175 1.162487 9.106173 20 C 5.631026 7.867932 2.461142 5.389727 6.855034 21 C 6.548260 8.799749 3.730687 4.829853 7.728818 22 C 7.271374 9.522130 4.875021 3.508347 8.344791 23 C 7.191059 9.402563 5.085690 2.591201 8.171517 24 C 6.364116 8.534015 4.248326 3.508869 7.346121 25 C 5.531518 7.727899 2.867760 4.830973 6.646723 26 C 4.017551 4.363367 4.421436 11.335002 4.647085 27 C 4.389660 4.473329 5.177426 11.500556 4.769574 28 C 5.473567 5.047018 6.526682 12.813680 5.614664 29 C 6.165247 5.500876 7.201881 13.904806 6.287107 30 C 5.906958 5.407470 6.683471 13.777976 6.194148 31 C 4.901890 4.858130 5.358663 12.559358 5.423547 32 H 2.100222 2.150303 6.357759 9.659367 1.081906 33 H 3.230202 2.148954 6.155944 12.279565 3.145742 34 H 3.254504 5.039131 1.905307 8.155643 4.395744 35 H 5.082983 6.123224 3.320564 10.940955 6.138244 36 H 6.899916 8.926172 3.349440 7.712868 8.199953 37 H 6.920494 9.125602 4.072025 5.633698 8.125329 38 H 8.104738 10.336301 5.833597 3.491000 9.146911 39 H 6.620299 8.677935 4.888213 3.492307 7.481787 40 H 5.115992 7.206836 2.520827 5.645304 6.207837 41 H 4.181367 4.545570 4.920040 10.691866 4.576064 42 H 7.112469 6.226174 8.275210 14.906216 7.111657 43 H 6.703871 6.076755 7.445125 14.691524 6.962901 44 H 3.259710 3.955394 4.079925 10.964976 4.116298 45 H 2.521047 4.186135 2.760483 9.208771 3.749577 46 H 5.635026 6.959965 2.985504 9.629249 6.663196 47 H 6.634274 7.914946 3.468634 10.540153 7.738840 48 H 6.076764 6.932285 4.175764 11.318403 6.976615 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380065 1.552339 0.000000 14 C 4.787470 2.541600 1.563881 0.000000 15 C 5.883341 3.914302 2.559922 1.532918 0.000000 16 C 5.445282 2.965569 2.518982 1.503247 2.479215 17 C 7.207042 4.782703 4.811569 3.912246 4.669238 18 C 6.669697 4.379738 4.263789 3.667442 4.342921 19 C 10.375041 8.958998 8.918537 8.913518 9.256437 20 C 7.386584 5.359555 5.275878 4.929713 5.473910 21 C 8.379731 6.405334 6.522705 6.142176 6.763166 22 C 9.259280 7.483782 7.588269 7.339734 7.878731 23 C 9.257263 7.670888 7.619823 7.537240 7.927631 24 C 8.368494 6.824740 6.587698 6.593363 6.867905 25 C 7.390814 5.626481 5.332570 5.231812 5.558168 26 C 3.299847 2.514513 1.523586 2.534754 2.994814 27 C 3.724560 3.582690 2.532715 3.619720 3.661284 28 C 4.385776 4.722856 3.806966 4.766732 4.653829 29 C 4.687434 5.082011 4.350900 5.121834 5.092991 30 C 4.351265 4.392920 3.848365 4.420313 4.634082 31 C 3.660243 3.108411 2.562013 3.123695 3.613547 32 H 3.130640 4.457050 5.211503 6.628396 7.627679 33 H 1.081162 2.855833 3.585866 4.860546 5.904546 34 H 4.398174 2.662016 1.921868 2.469774 3.061721 35 H 4.898873 2.735721 2.167480 1.093485 2.153864 36 H 8.125496 5.740522 5.870854 4.948535 5.668835 37 H 8.625378 6.561814 6.816728 6.309095 7.040290 38 H 10.098892 8.346767 8.551110 8.270982 8.856993 39 H 8.615748 7.279933 6.927912 7.069108 7.210622 40 H 6.837853 5.136474 4.613976 4.607244 4.787268 41 H 4.019452 3.824102 2.724671 3.859930 3.813248 42 H 5.519607 6.130019 5.434767 6.172651 6.057064 43 H 4.996345 5.073721 4.697679 5.095524 5.347244 44 H 2.718732 1.091196 2.188470 2.809999 4.220991 45 H 3.299555 1.091388 2.176343 2.732622 4.175846 46 H 6.069173 4.220269 2.783099 2.168432 1.092506 47 H 6.834500 4.706991 3.511144 2.170116 1.092910 48 H 5.863055 4.236842 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607089 5.695922 0.000000 20 C 3.594644 2.534326 1.468768 4.227240 0.000000 21 C 4.719443 3.025703 2.501347 3.715869 1.402410 22 C 5.975343 4.403148 3.772229 2.451083 2.423367 23 C 6.322708 5.203252 4.267216 1.428714 2.798527 24 C 5.541161 4.942214 3.762450 2.451143 2.423824 25 C 4.158091 3.762402 2.485259 3.716555 1.401822 26 C 3.860722 6.240608 5.749113 10.280733 6.755621 27 C 4.868212 7.229870 6.544555 10.511696 7.359630 28 C 6.122551 8.522672 7.897232 11.845922 8.739207 29 C 6.573673 8.983933 8.545516 12.897389 9.538580 30 C 5.869204 8.214727 7.958899 12.719304 9.088068 31 C 4.527934 6.853058 6.606898 11.479751 7.760377 32 H 6.768710 7.947593 7.061835 8.905550 7.158332 33 H 5.721198 7.616154 7.214115 11.288142 8.079302 34 H 2.422902 4.170345 3.155133 7.093124 3.768215 35 H 2.118887 4.261909 4.330377 9.796726 5.699574 36 H 3.489509 1.080635 2.215255 6.603772 2.939270 37 H 4.825915 2.737542 2.728298 4.581525 2.162658 38 H 6.862914 5.066092 4.646227 2.674004 3.406726 39 H 6.183364 5.881616 4.632053 2.674490 3.407309 40 H 3.779873 4.033602 2.685884 4.591029 2.151809 41 H 4.884953 7.125617 6.264538 9.745999 6.892768 42 H 7.638021 10.050823 9.622080 13.914799 10.608960 43 H 6.515102 8.776848 8.662127 13.614703 9.866073 44 H 3.376578 5.133022 5.001287 9.872352 6.121684 45 H 2.554313 3.921066 3.532122 8.118754 4.475653 46 H 2.763848 4.791625 4.182427 8.565474 5.078073 47 H 2.689320 4.480374 4.393038 9.430296 5.579068 48 H 3.434345 5.703682 5.399193 10.233752 6.521351 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029828 9.069975 9.021698 7.912363 6.702404 27 C 8.693016 9.599552 9.351455 8.128503 7.044667 28 C 10.075773 10.982444 10.709930 9.465140 8.405913 29 C 10.838883 11.845204 11.698919 10.508775 9.368195 30 C 10.322989 11.429343 11.445982 10.350508 9.120802 31 C 8.969666 10.099938 10.178100 9.135061 7.873475 32 H 7.941576 8.390453 8.112798 7.341117 6.832667 33 H 9.098793 10.063481 10.119926 9.215124 8.157250 34 H 5.100686 5.995075 5.839865 4.722008 3.527780 35 H 6.800793 8.069971 8.397396 7.540829 6.166310 36 H 2.928289 4.248916 5.272152 5.287097 4.290819 37 H 1.085021 2.132641 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243773 9.035655 8.656313 7.381292 6.398784 42 H 11.916164 12.911430 12.736221 11.525495 10.406920 43 H 11.054653 12.213208 12.312795 11.263162 10.000815 44 H 7.088475 8.245566 8.554942 7.776879 6.541044 45 H 5.419262 6.517902 6.812199 6.091267 4.901692 46 H 6.433160 7.420175 7.299493 6.144458 4.914599 47 H 6.774098 7.930482 8.086540 7.124209 5.812735 48 H 7.825955 8.928231 8.927643 7.816062 6.534593 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616405 5.599606 6.416989 7.179988 7.193837 33 H 3.148727 3.672869 4.081478 4.071354 3.593905 34 H 3.193310 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039861 4.996958 5.053681 4.100609 36 H 7.294808 8.306131 9.593839 10.024559 9.210677 37 H 8.335346 9.139781 10.509587 11.159090 10.518738 38 H 10.049387 10.624539 12.009648 12.843035 12.381066 39 H 8.133808 8.164828 9.447046 10.583135 10.566940 40 H 5.881181 6.106824 7.445595 8.456930 8.301553 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930178 4.986493 4.051489 45 H 3.459966 4.486533 5.711443 6.135411 5.431571 46 H 3.321366 3.651432 4.732406 5.437927 5.220942 47 H 4.003988 4.723032 5.635116 5.956178 5.402026 48 H 2.662832 3.187473 3.923727 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461379 0.000000 33 H 3.094392 4.161930 0.000000 34 H 4.431122 5.027108 4.973625 0.000000 35 H 2.829544 7.117576 4.765971 3.474298 0.000000 36 H 7.850985 8.752896 8.539066 5.212963 5.205188 37 H 9.141975 8.404752 9.278288 5.630732 6.814892 38 H 11.035588 9.150741 10.906173 7.019707 8.938892 39 H 9.429017 7.387266 9.488399 5.010039 8.078566 40 H 7.113659 6.460573 7.566589 2.739849 5.624316 41 H 3.368901 5.262038 4.237089 3.170741 4.520414 42 H 3.389606 7.959799 4.838324 6.929724 6.060563 43 H 2.135761 7.983189 4.096214 6.552580 4.572747 44 H 2.806690 5.154060 2.676410 3.641911 2.556703 45 H 4.104507 4.599349 3.786177 2.555164 3.024894 46 H 4.246020 7.406211 6.245706 2.639174 3.062187 47 H 4.424280 8.587439 6.821978 3.870539 2.512196 48 H 3.062406 7.870321 5.725519 3.736734 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707914 2.456628 0.000000 39 H 6.301667 4.959124 4.305556 0.000000 40 H 4.763497 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801395 10.082411 7.315686 5.415803 42 H 11.087562 12.242216 13.914568 11.558328 9.475492 43 H 9.723637 11.167220 13.133709 11.531802 9.223289 44 H 6.023672 7.103517 9.054878 8.290284 6.096560 45 H 4.826194 5.525918 7.338571 6.660610 4.587234 46 H 5.803029 6.868193 8.444845 6.372283 4.036943 47 H 5.371080 6.958229 8.858631 7.544192 5.157698 48 H 6.700417 8.105702 9.917327 8.081536 5.697117 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986483 4.529726 0.000000 45 H 4.562570 7.194422 6.082959 1.772368 0.000000 46 H 3.490508 6.393069 6.056207 4.762101 4.404146 47 H 4.891493 6.870117 5.981902 4.903611 4.822739 48 H 3.550658 5.128919 4.541797 4.411930 4.736223 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303219 0.0724277 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562395373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000011 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2598. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3634 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2598. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3045 2474. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 0.000000645 0.000000180 2 9 0.000000305 0.000001089 0.000000653 3 9 -0.000000369 0.000000476 -0.000000044 4 8 -0.000000106 -0.000000004 -0.000000046 5 7 0.000000703 0.000000029 0.000000406 6 7 0.000000688 -0.000000579 0.000000340 7 7 0.000000867 -0.000000410 0.000000443 8 7 -0.000000257 -0.000000050 -0.000000023 9 7 -0.000000425 -0.000002084 -0.000001110 10 6 0.000000821 -0.000000772 0.000000358 11 6 0.000000902 -0.000000121 0.000000457 12 6 0.000000438 0.000000076 0.000000372 13 6 0.000000026 0.000000345 0.000000148 14 6 -0.000000140 0.000000653 0.000000180 15 6 -0.000000589 0.000000751 -0.000000092 16 6 -0.000000190 0.000000404 -0.000000036 17 6 0.000000121 0.000000271 0.000000065 18 6 -0.000000123 -0.000000253 -0.000000057 19 6 -0.000000335 -0.000001763 -0.000000907 20 6 -0.000000238 -0.000000471 -0.000000387 21 6 -0.000000125 -0.000000821 -0.000000446 22 6 -0.000000233 -0.000001036 -0.000000523 23 6 -0.000000330 -0.000001324 -0.000000823 24 6 -0.000000472 -0.000001149 -0.000000851 25 6 -0.000000376 -0.000000609 -0.000000495 26 6 0.000000025 0.000000550 0.000000239 27 6 -0.000000139 0.000000409 0.000000019 28 6 -0.000000167 0.000000606 0.000000111 29 6 -0.000000050 0.000000977 0.000000366 30 6 0.000000132 0.000001135 0.000000509 31 6 0.000000135 0.000000950 0.000000474 32 1 0.000000938 -0.000001052 0.000000236 33 1 0.000000875 0.000000224 0.000000718 34 1 -0.000000181 -0.000000063 -0.000000211 35 1 0.000000002 0.000000912 0.000000361 36 1 -0.000000011 0.000000202 0.000000060 37 1 0.000000060 -0.000000569 -0.000000169 38 1 -0.000000049 -0.000001261 -0.000000514 39 1 -0.000000587 -0.000001316 -0.000000935 40 1 -0.000000481 -0.000000632 -0.000000567 41 1 -0.000000272 0.000000137 -0.000000142 42 1 -0.000000068 0.000001131 0.000000409 43 1 0.000000244 0.000001409 0.000000729 44 1 0.000000617 0.000000466 0.000000612 45 1 0.000000472 -0.000000035 0.000000344 46 1 -0.000000718 0.000000544 -0.000000293 47 1 -0.000000710 0.000000993 -0.000000096 48 1 -0.000000605 0.000000989 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000034 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 DE= 7.46D-11 DEPred=-9.38D-12 R=-7.95D+00 Trust test=-7.95D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00289 0.00320 0.00422 0.00606 Eigenvalues --- 0.00802 0.00958 0.01152 0.01375 0.01632 Eigenvalues --- 0.01804 0.01911 0.02050 0.02072 0.02079 Eigenvalues --- 0.02138 0.02149 0.02182 0.02186 0.02193 Eigenvalues --- 0.02199 0.02210 0.02221 0.02224 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02303 0.02425 Eigenvalues --- 0.02494 0.02511 0.03255 0.04618 0.04685 Eigenvalues --- 0.04943 0.05172 0.05442 0.05555 0.05601 Eigenvalues --- 0.05797 0.05937 0.06659 0.06930 0.07211 Eigenvalues --- 0.07411 0.08579 0.08586 0.09730 0.12678 Eigenvalues --- 0.14882 0.15587 0.15775 0.15904 0.15958 Eigenvalues --- 0.15996 0.16000 0.16000 0.16006 0.16014 Eigenvalues --- 0.16016 0.16054 0.16147 0.16752 0.18350 Eigenvalues --- 0.18956 0.19639 0.21024 0.22027 0.22195 Eigenvalues --- 0.22570 0.22932 0.23293 0.23409 0.23971 Eigenvalues --- 0.24449 0.24673 0.24903 0.24963 0.25035 Eigenvalues --- 0.25139 0.25406 0.25789 0.26005 0.27413 Eigenvalues --- 0.27829 0.29476 0.29809 0.30665 0.31640 Eigenvalues --- 0.32861 0.33806 0.34456 0.34529 0.34559 Eigenvalues --- 0.34685 0.34769 0.34819 0.35333 0.35415 Eigenvalues --- 0.35425 0.35479 0.35484 0.35502 0.35549 Eigenvalues --- 0.35824 0.35894 0.35995 0.36559 0.36989 Eigenvalues --- 0.40231 0.40374 0.40971 0.41864 0.42430 Eigenvalues --- 0.42995 0.44402 0.45519 0.45949 0.46702 Eigenvalues --- 0.46879 0.46970 0.47546 0.47740 0.48064 Eigenvalues --- 0.48105 0.48796 0.49393 0.51895 0.52435 Eigenvalues --- 0.53189 0.54088 0.55019 0.56853 0.59587 Eigenvalues --- 0.63026 0.68351 1.26481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.22626943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77530426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 -0.00000 0.00000 0.00000 0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 -0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 0.00000 0.00000 -0.00000 -0.00000 1.96622 A16 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 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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 0.000025 0.000004 NO Predicted change in Energy=-1.503890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964497 7.976758 6.695601 2 9 0 -1.994333 10.815295 2.800158 3 9 0 2.387438 9.359504 -0.035672 4 8 0 1.081009 8.426310 4.480076 5 7 0 1.111717 11.204396 5.090343 6 7 0 2.122922 10.931878 5.939919 7 7 0 2.690431 12.624092 4.552355 8 7 0 -0.489788 7.380848 6.490491 9 7 0 3.765617 4.212174 11.970145 10 6 0 3.042694 11.808005 5.577971 11 6 0 1.467060 12.210282 4.272048 12 6 0 -0.110325 10.433976 5.116347 13 6 0 -0.055211 9.193691 4.184461 14 6 0 -1.352946 8.342991 4.379186 15 6 0 -1.366345 7.119117 3.456261 16 6 0 -1.476123 7.894300 5.808610 17 6 0 -2.183970 7.277381 8.050635 18 6 0 -0.864728 7.031736 7.769227 19 6 0 2.980439 4.692227 11.259919 20 6 0 0.122833 6.437034 8.679357 21 6 0 -0.115410 6.360091 10.059239 22 6 0 0.815453 5.786413 10.908635 23 6 0 2.015154 5.281920 10.387158 24 6 0 2.268654 5.359961 9.011454 25 6 0 1.327998 5.933004 8.170795 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185629 9.289128 1.978594 28 6 0 1.300305 9.719490 0.666066 29 6 0 0.336651 10.505358 0.054533 30 6 0 -0.781840 10.868899 0.796896 31 6 0 -0.894626 10.438572 2.108512 32 1 0 4.000344 11.863034 6.078369 33 1 0 0.811839 12.606950 3.508994 34 1 0 0.897434 7.979331 5.329612 35 1 0 -2.211482 8.977550 4.142628 36 1 0 -2.733960 7.070060 8.957442 37 1 0 -1.029295 6.766727 10.479634 38 1 0 0.623721 5.733866 11.974876 39 1 0 3.197008 4.969312 8.608651 40 1 0 1.518825 5.987100 7.104858 41 1 0 1.958423 8.674990 2.423763 42 1 0 0.460289 10.822967 -0.974648 43 1 0 -1.568518 11.481837 0.371001 44 1 0 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6.334059 9.519526 4.972828 5.919994 18 C 2.540625 6.346887 8.769923 4.068076 5.337963 19 C 8.183118 11.567535 12.236238 7.969786 9.163196 20 C 3.979654 7.629976 9.466836 4.744394 6.048690 21 C 4.695207 8.722009 10.824415 6.068586 7.047203 22 C 6.069209 9.946454 11.619637 6.954563 7.955805 23 C 6.759192 10.210622 11.198244 6.756733 7.996761 24 C 6.292589 9.301286 9.892469 5.598784 7.132394 25 C 4.977815 7.982379 8.955971 4.460828 6.109299 26 C 5.260945 2.372442 3.624015 2.357488 3.010148 27 C 6.418412 3.621645 2.346607 2.648172 3.654682 28 C 7.588211 4.075509 1.343088 4.033247 4.670625 29 C 7.835508 3.614970 2.350925 4.945901 5.142836 30 C 6.922658 2.342237 3.607737 4.796067 4.704445 31 C 5.602346 1.352646 4.066185 3.684650 3.674672 32 H 7.999571 6.912350 6.800781 4.784153 3.123167 33 H 6.771548 3.403980 5.058960 4.300372 2.134888 34 H 4.096395 4.775264 5.736834 0.977344 3.241021 35 H 2.843640 2.286194 6.225283 3.355329 4.111041 36 H 2.447688 7.244721 10.599358 6.036573 6.843715 37 H 4.419060 8.734790 11.356418 6.572845 7.302144 38 H 6.765842 10.809744 12.669223 7.976866 8.806909 39 H 7.118191 9.739821 9.729003 5.785622 7.456756 40 H 4.922034 7.360991 7.944480 3.609835 5.607512 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869204 4.502709 2.595631 5.990265 6.111788 43 H 7.364435 2.554682 4.507690 5.765478 5.434411 44 H 4.146593 2.310726 6.150208 3.359381 2.072097 45 H 3.494401 3.840668 6.765620 2.719066 2.043569 46 H 4.204351 4.648685 5.471308 2.622580 5.177060 47 H 3.462172 4.386394 6.569944 3.940151 5.954600 48 H 4.608859 3.467871 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442882 6.431312 0.000000 9 N 9.176954 11.266766 7.627291 0.000000 10 C 1.320828 1.357194 5.736797 9.953851 0.000000 11 C 2.201424 1.321532 5.663407 11.336393 2.085638 12 C 2.431784 3.599852 3.369548 10.035352 3.470243 13 C 3.293508 4.409257 2.965305 10.001556 4.286435 14 C 4.606504 5.891240 2.475555 10.044203 5.724077 15 C 5.734169 6.925576 3.169134 10.357296 6.776943 16 C 4.711396 6.427230 1.304397 8.888105 5.982474 17 C 6.029908 8.036484 2.305430 7.756007 7.345655 18 C 5.242473 7.366266 1.377543 6.858406 6.548458 19 C 8.244451 10.391824 6.482176 1.162487 9.106191 20 C 5.631029 7.867934 2.461142 5.389728 6.855035 21 C 6.548294 8.799786 3.730692 4.829853 7.728852 22 C 7.271411 9.522169 4.875025 3.508347 8.344828 23 C 7.191076 9.402575 5.085690 2.591201 8.171530 24 C 6.364104 8.533995 4.248322 3.508869 7.346102 25 C 5.531496 7.727871 2.867755 4.830974 6.646695 26 C 4.017563 4.363369 4.421440 11.335010 4.647095 27 C 4.389675 4.473328 5.177429 11.500561 4.769586 28 C 5.473584 5.047020 6.526684 12.813684 5.614680 29 C 6.165262 5.500883 7.201883 13.904812 6.287124 30 C 5.906970 5.407480 6.683474 13.777984 6.194163 31 C 4.901901 4.858138 5.358667 12.559367 5.423558 32 H 2.100222 2.150303 6.357761 9.659388 1.081906 33 H 3.230202 2.148954 6.155949 12.279583 3.145742 34 H 3.254509 5.039124 1.905310 8.155649 4.395744 35 H 5.082983 6.123226 3.320565 10.940958 6.138245 36 H 6.899883 8.926147 3.349440 7.712872 8.199920 37 H 6.920547 9.125663 4.072035 5.633697 8.125385 38 H 8.104791 10.336360 5.833603 3.491000 9.146966 39 H 6.620270 8.677893 4.888207 3.492308 7.481748 40 H 5.115940 7.206775 2.520815 5.645304 6.207777 41 H 4.181382 4.545563 4.920042 10.691870 4.576074 42 H 7.112486 6.226182 8.275212 14.906222 7.111675 43 H 6.703883 6.076769 7.445128 14.691533 6.962916 44 H 3.259707 3.955396 4.079937 10.964999 4.116297 45 H 2.521043 4.186136 2.760494 9.208796 3.749574 46 H 5.635031 6.959960 2.985496 9.629234 6.663198 47 H 6.634275 7.914944 3.468624 10.540135 7.738841 48 H 6.076772 6.932286 4.175758 11.318392 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965567 2.518982 1.503247 2.479215 17 C 7.207028 4.782692 4.811565 3.912246 4.669243 18 C 6.669696 4.379742 4.263791 3.667442 4.342918 19 C 10.375058 8.959017 8.918546 8.913518 9.256426 20 C 7.386590 5.359566 5.275883 4.929713 5.473903 21 C 8.379769 6.405369 6.522724 6.142182 6.763156 22 C 9.259318 7.483816 7.588288 7.339738 7.878719 23 C 9.257277 7.670906 7.619831 7.537241 7.927621 24 C 8.368478 6.824737 6.587693 6.593358 6.867898 25 C 7.390791 5.626471 5.332561 5.231807 5.558163 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724551 3.582690 2.532715 3.619721 3.661286 28 C 4.385768 4.722856 3.806966 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121834 5.092993 30 C 4.351269 4.392920 3.848364 4.420313 4.634084 31 C 3.660247 3.108411 2.562013 3.123695 3.613548 32 H 3.130640 4.457050 5.211507 6.628397 7.627683 33 H 1.081162 2.855834 3.585857 4.860543 5.904539 34 H 4.398166 2.662019 1.921868 2.469772 3.061717 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125477 5.740506 5.870848 4.948534 5.668843 37 H 8.625440 6.561865 6.816759 6.309107 7.040281 38 H 10.098948 8.346813 8.551135 8.270989 8.856980 39 H 8.615712 7.279917 6.927897 7.069100 7.210615 40 H 6.837799 5.136440 4.613950 4.607232 4.787268 41 H 4.019438 3.824102 2.724671 3.859931 3.813250 42 H 5.519606 6.130019 5.434766 6.172652 6.057066 43 H 4.996352 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176342 2.732619 4.175843 46 H 6.069167 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267217 1.428714 2.798528 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749115 10.280740 6.755625 27 C 4.868213 7.229869 6.544556 10.511701 7.359633 28 C 6.122551 8.522671 7.897233 11.845926 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869204 8.214725 7.958901 12.719311 9.088072 31 C 4.527934 6.853055 6.606900 11.479759 7.760382 32 H 6.768701 7.947565 7.061824 8.905568 7.158331 33 H 5.721196 7.616146 7.214117 11.288158 8.079310 34 H 2.422900 4.170342 3.155134 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603776 2.939272 37 H 4.825924 2.737532 2.728299 4.581524 2.162659 38 H 6.862919 5.066087 4.646227 2.674004 3.406726 39 H 6.183359 5.881623 4.632053 2.674491 3.407309 40 H 3.779866 4.033611 2.685885 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746003 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608962 43 H 6.515102 8.776845 8.662129 13.614711 9.866077 44 H 3.376579 5.133014 5.001293 9.872374 6.121698 45 H 2.554308 3.921050 3.532125 8.118778 4.475666 46 H 2.763849 4.791631 4.182424 8.565460 5.078065 47 H 2.689320 4.480382 4.393034 9.430280 5.579058 48 H 3.434345 5.703686 5.399191 10.233741 6.521345 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029846 9.069992 9.021705 7.912357 6.702394 27 C 8.693031 9.599566 9.351459 8.128495 7.044657 28 C 10.075788 10.982458 10.709933 9.465131 8.405902 29 C 10.838899 11.845219 11.698924 10.508767 9.368185 30 C 10.323007 11.429360 11.445988 10.350501 9.120793 31 C 8.969685 10.099956 10.178107 9.135056 7.873466 32 H 7.941608 8.390490 8.112811 7.341096 6.832637 33 H 9.098833 10.063520 10.119940 9.215109 8.157228 34 H 5.100702 5.995090 5.839871 4.722002 3.527769 35 H 6.800802 8.069978 8.397399 7.540825 6.166305 36 H 2.928279 4.248910 5.272156 5.287107 4.290829 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243787 9.035668 8.656316 7.381283 6.398773 42 H 11.916180 12.911445 12.736226 11.525487 10.406910 43 H 11.054671 12.213226 12.312802 11.263156 10.000807 44 H 7.088513 8.245603 8.554962 7.776878 6.541037 45 H 5.419301 6.517940 6.812220 6.091267 4.901683 46 H 6.433147 7.420160 7.299480 6.144449 4.914594 47 H 6.774079 7.930461 8.086524 7.124202 5.812732 48 H 7.825947 8.928222 8.927633 7.816054 6.534587 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616417 5.599623 6.417011 7.180010 7.193855 33 H 3.148713 3.672845 4.081454 4.071338 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294803 8.306128 9.593836 10.024556 9.210672 37 H 8.335375 9.139808 10.509613 11.159118 10.518768 38 H 10.049411 10.624561 12.009669 12.843057 12.381091 39 H 8.133792 8.164809 9.447028 10.583118 10.566923 40 H 5.881157 6.106799 7.445571 8.456907 8.301531 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651434 4.732409 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923730 4.232047 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461392 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027110 4.973614 0.000000 35 H 2.829544 7.117576 4.765974 3.474297 0.000000 36 H 7.850979 8.752858 8.539054 5.212960 5.205184 37 H 9.142006 8.404805 9.278352 5.630756 6.814907 38 H 11.035614 9.150796 10.906229 7.019727 8.938903 39 H 9.429002 7.387224 9.488364 5.010024 8.078558 40 H 7.113637 6.460512 7.566537 2.739819 5.624304 41 H 3.368901 5.262054 4.237062 3.170741 4.520414 42 H 3.389606 7.959823 4.838308 6.929723 6.060564 43 H 2.135761 7.983207 4.096216 6.552579 4.572748 44 H 2.806688 5.154058 2.676418 3.641913 2.556705 45 H 4.104506 4.599345 3.786181 2.555167 3.024890 46 H 4.246021 7.406215 6.245695 2.639170 3.062187 47 H 4.424281 8.587441 6.821974 3.870535 2.512196 48 H 3.062408 7.870330 5.725512 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305421 0.000000 38 H 4.707902 2.456626 0.000000 39 H 6.301681 4.959124 4.305556 0.000000 40 H 4.763513 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801419 10.082430 7.315666 5.415778 42 H 11.087559 12.242243 13.914590 11.558310 9.475470 43 H 9.723631 11.167251 13.133735 11.531786 9.223267 44 H 6.023658 7.103572 9.054927 8.290271 6.096532 45 H 4.826172 5.525974 7.338621 6.660598 4.587202 46 H 5.803039 6.868180 8.444827 6.372276 4.036946 47 H 5.371091 6.958206 8.858605 7.544189 5.157707 48 H 6.700424 8.105696 9.917317 8.081527 5.697114 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490511 6.393071 6.056208 4.762103 4.404145 47 H 4.891495 6.870119 5.981904 4.903613 4.822735 48 H 3.550661 5.128922 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561539641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000050 0.000002 0.000004 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 50. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 0.000000621 0.000000273 2 9 0.000000350 0.000001079 0.000000639 3 9 -0.000000332 0.000000452 -0.000000070 4 8 -0.000000101 0.000000011 -0.000000161 5 7 0.000000649 -0.000000208 0.000000456 6 7 0.000000579 -0.000000509 0.000000184 7 7 0.000001045 -0.000000432 0.000000498 8 7 -0.000000165 -0.000000001 -0.000000013 9 7 -0.000000502 -0.000002019 -0.000001186 10 6 0.000000895 -0.000000701 0.000000289 11 6 0.000000799 -0.000000140 0.000000640 12 6 0.000000517 0.000000261 0.000000365 13 6 0.000000072 0.000000320 0.000000175 14 6 -0.000000187 0.000000603 0.000000064 15 6 -0.000000578 0.000000822 -0.000000083 16 6 -0.000000049 0.000000388 0.000000199 17 6 -0.000000096 0.000000175 0.000000024 18 6 -0.000000115 -0.000000006 -0.000000407 19 6 -0.000000158 -0.000001889 -0.000000758 20 6 -0.000000225 -0.000000530 -0.000000325 21 6 -0.000000100 -0.000000727 -0.000000299 22 6 -0.000000207 -0.000001071 -0.000000489 23 6 -0.000000490 -0.000001234 -0.000000830 24 6 -0.000000430 -0.000001148 -0.000000900 25 6 -0.000000366 -0.000000758 -0.000000616 26 6 -0.000000029 0.000000575 0.000000203 27 6 -0.000000162 0.000000405 0.000000059 28 6 -0.000000181 0.000000624 0.000000113 29 6 -0.000000058 0.000000985 0.000000365 30 6 0.000000119 0.000001132 0.000000582 31 6 0.000000127 0.000000929 0.000000452 32 1 0.000000927 -0.000001067 0.000000217 33 1 0.000000841 0.000000243 0.000000690 34 1 -0.000000177 -0.000000165 -0.000000093 35 1 -0.000000019 0.000000916 0.000000343 36 1 -0.000000017 0.000000152 0.000000035 37 1 0.000000084 -0.000000554 -0.000000184 38 1 -0.000000028 -0.000001245 -0.000000525 39 1 -0.000000578 -0.000001332 -0.000000924 40 1 -0.000000502 -0.000000621 -0.000000559 41 1 -0.000000270 0.000000115 -0.000000135 42 1 -0.000000062 0.000001132 0.000000397 43 1 0.000000251 0.000001414 0.000000732 44 1 0.000000570 0.000000425 0.000000620 45 1 0.000000480 0.000000041 0.000000336 46 1 -0.000000697 0.000000538 -0.000000274 47 1 -0.000000707 0.000001002 -0.000000094 48 1 -0.000000601 0.000000998 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000606 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 0.000000033 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 34 DE= -2.91D-11 DEPred=-1.50D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00287 0.00320 0.00421 0.00597 Eigenvalues --- 0.00807 0.00957 0.01153 0.01374 0.01632 Eigenvalues --- 0.01805 0.01915 0.02052 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02186 0.02193 Eigenvalues --- 0.02196 0.02210 0.02220 0.02224 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02301 0.02422 Eigenvalues --- 0.02494 0.02513 0.03255 0.04613 0.04684 Eigenvalues --- 0.04948 0.05176 0.05439 0.05555 0.05599 Eigenvalues --- 0.05823 0.05939 0.06663 0.06920 0.07221 Eigenvalues --- 0.07413 0.08589 0.08593 0.09743 0.12693 Eigenvalues --- 0.14937 0.15578 0.15765 0.15907 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16016 0.16055 0.16148 0.16796 0.18362 Eigenvalues --- 0.18960 0.19631 0.20875 0.22028 0.22184 Eigenvalues --- 0.22532 0.22915 0.23291 0.23394 0.23963 Eigenvalues --- 0.24442 0.24672 0.24901 0.24956 0.25038 Eigenvalues --- 0.25133 0.25345 0.25795 0.26034 0.27425 Eigenvalues --- 0.27794 0.29481 0.29816 0.30686 0.31627 Eigenvalues --- 0.32840 0.33840 0.34456 0.34530 0.34557 Eigenvalues --- 0.34681 0.34769 0.34824 0.35330 0.35407 Eigenvalues --- 0.35421 0.35480 0.35483 0.35503 0.35544 Eigenvalues --- 0.35816 0.35879 0.35989 0.36555 0.36995 Eigenvalues --- 0.40220 0.40372 0.41031 0.41867 0.42432 Eigenvalues --- 0.42995 0.44407 0.45522 0.45865 0.46693 Eigenvalues --- 0.46881 0.46972 0.47554 0.47752 0.48084 Eigenvalues --- 0.48105 0.48797 0.49448 0.51889 0.52410 Eigenvalues --- 0.53224 0.54074 0.55012 0.56802 0.59591 Eigenvalues --- 0.63048 0.68349 1.26471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.35506751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77312905D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 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2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25675 0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96622 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 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3.13960 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11743 0.00000 0.00000 0.00000 0.00000 -3.11743 D88 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D91 0.00627 0.00000 0.00000 0.00000 0.00000 0.00628 D92 -3.13187 0.00000 0.00000 0.00000 0.00000 -3.13187 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D96 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13298 -0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D100 0.00487 0.00000 0.00000 -0.00000 -0.00000 0.00487 D101 -3.12679 0.00000 0.00000 0.00000 0.00000 -3.12679 D102 0.01503 0.00000 0.00000 0.00000 0.00000 0.01503 D103 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.683685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964505 7.976732 6.695589 2 9 0 -1.994331 10.815300 2.800164 3 9 0 2.387437 9.359513 -0.035672 4 8 0 1.081007 8.426303 4.480072 5 7 0 1.111718 11.204387 5.090349 6 7 0 2.122925 10.931861 5.939921 7 7 0 2.690433 12.624084 4.552367 8 7 0 -0.489789 7.380844 6.490486 9 7 0 3.765625 4.212206 11.970154 10 6 0 3.042698 11.807989 5.577976 11 6 0 1.467060 12.210278 4.272061 12 6 0 -0.110325 10.433967 5.116351 13 6 0 -0.055213 9.193686 4.184460 14 6 0 -1.352948 8.342987 4.379181 15 6 0 -1.366349 7.119117 3.456250 16 6 0 -1.476127 7.894289 5.808603 17 6 0 -2.183976 7.277358 8.050624 18 6 0 -0.864730 7.031726 7.769220 19 6 0 2.980445 4.692252 11.259926 20 6 0 0.122832 6.437033 8.679353 21 6 0 -0.115400 6.360120 10.059239 22 6 0 0.815466 5.786450 10.908638 23 6 0 2.015158 5.281936 10.387161 24 6 0 2.268646 5.359947 9.011453 25 6 0 1.327989 5.932983 8.170790 26 6 0 0.069228 9.646553 2.735067 27 6 0 1.185627 9.289130 1.978593 28 6 0 1.300304 9.719498 0.666067 29 6 0 0.336652 10.505371 0.054538 30 6 0 -0.781838 10.868911 0.796902 31 6 0 -0.894625 10.438578 2.108516 32 1 0 4.000349 11.863013 6.078372 33 1 0 0.811837 12.606953 3.509012 34 1 0 0.897433 7.979323 5.329608 35 1 0 -2.211483 8.977548 4.142625 36 1 0 -2.733967 7.070028 8.957428 37 1 0 -1.029276 6.766775 10.479633 38 1 0 0.623743 5.733927 11.974882 39 1 0 3.196993 4.969282 8.608650 40 1 0 1.518807 5.987056 7.104851 41 1 0 1.958420 8.674988 2.423760 42 1 0 0.460292 10.822985 -0.974641 43 1 0 -1.568515 11.481853 0.371010 44 1 0 -0.941634 11.084343 4.839501 45 1 0 -0.251108 10.109694 6.148899 46 1 0 -0.485588 6.498865 3.638238 47 1 0 -2.260924 6.517501 3.635819 48 1 0 -1.365835 7.427487 2.407918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916608 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634307 4.241120 4.792659 0.000000 5 N 5.441520 3.878643 5.595276 2.844491 0.000000 6 N 5.931759 5.179137 6.184655 3.081327 1.348549 7 N 7.626900 5.318733 5.639090 4.496315 2.190276 8 N 2.553697 5.260952 7.401642 2.757200 4.375464 9 N 9.342769 12.683322 13.135221 9.003728 10.161965 10 C 7.212078 5.837236 6.159338 4.060717 2.081057 11 C 6.590536 4.011692 5.246954 3.809301 1.344500 12 C 4.083913 3.009920 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002831 5.874924 2.437470 3.842909 15 C 3.712536 3.806124 5.594980 2.957447 5.049804 16 C 1.734592 4.225109 7.157483 2.930353 4.262578 17 C 1.713029 6.334061 9.519526 4.972829 5.919998 18 C 2.540625 6.346885 8.769922 4.068075 5.337957 19 C 8.183118 11.567527 12.236238 7.969782 9.163172 20 C 3.979654 7.629971 9.466836 4.744392 6.048677 21 C 4.695208 8.721994 10.824407 6.068575 7.047170 22 C 6.069209 9.946438 11.619630 6.954552 7.955770 23 C 6.759192 10.210614 11.198244 6.756729 7.996739 24 C 6.292588 9.301288 9.892478 5.598789 7.132391 25 C 4.977814 7.982384 8.955979 4.460835 6.109303 26 C 5.260948 2.372442 3.624015 2.357488 3.010147 27 C 6.418414 3.621645 2.346607 2.648171 3.654682 28 C 7.588212 4.075509 1.343088 4.033246 4.670625 29 C 7.835510 3.614969 2.350925 4.945901 5.142834 30 C 6.922661 2.342237 3.607737 4.796067 4.704443 31 C 5.602350 1.352646 4.066185 3.684650 3.674670 32 H 7.999583 6.912347 6.800774 4.784151 3.123167 33 H 6.771556 3.403978 5.058969 4.300377 2.134888 34 H 4.096398 4.775264 5.736834 0.977345 3.241018 35 H 2.843642 2.286195 6.225282 3.355329 4.111041 36 H 2.447688 7.244724 10.599358 6.036575 6.843721 37 H 4.419061 8.734765 11.356402 6.572828 7.302098 38 H 6.765843 10.809723 12.669211 7.976852 8.806863 39 H 7.118189 9.739830 9.729019 5.785633 7.456765 40 H 4.922032 7.361006 7.944498 3.609856 5.607537 41 H 6.555248 4.510749 2.588713 2.249470 3.771666 42 H 8.869206 4.502709 2.595631 5.990264 6.111787 43 H 7.364438 2.554682 4.507690 5.765478 5.434408 44 H 4.146603 2.310725 6.150209 3.359381 2.072098 45 H 3.494413 3.840668 6.765620 2.719066 2.043568 46 H 4.204345 4.648686 5.471306 2.622579 5.177060 47 H 3.462163 4.386396 6.569942 3.940151 5.954600 48 H 4.608854 3.467873 4.877592 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442873 6.431305 0.000000 9 N 9.176924 11.266734 7.627291 0.000000 10 C 1.320828 1.357194 5.736789 9.953818 0.000000 11 C 2.201424 1.321532 5.663400 11.336366 2.085638 12 C 2.431784 3.599852 3.369540 10.035333 3.470243 13 C 3.293506 4.409258 2.965301 10.001549 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734167 6.925577 3.169140 10.357308 6.776941 16 C 4.711397 6.427232 1.304398 8.888105 5.982475 17 C 6.029913 8.036488 2.305430 7.756006 7.345660 18 C 5.242468 7.366261 1.377543 6.858406 6.548453 19 C 8.244423 10.391796 6.482176 1.162487 9.106160 20 C 5.631015 7.867921 2.461142 5.389728 6.855021 21 C 6.548259 8.799749 3.730689 4.829853 7.728815 22 C 7.271372 9.522128 4.875022 3.508347 8.344786 23 C 7.191050 9.402551 5.085690 2.591201 8.171503 24 C 6.364099 8.533993 4.248325 3.508870 7.346098 25 C 5.531499 7.727877 2.867759 4.830974 6.646699 26 C 4.017559 4.363369 4.421438 11.335004 4.647092 27 C 4.389671 4.473329 5.177428 11.500558 4.769583 28 C 5.473579 5.047020 6.526683 12.813682 5.614675 29 C 6.165258 5.500881 7.201882 13.904808 6.287119 30 C 5.906966 5.407477 6.683472 13.777978 6.194159 31 C 4.901898 4.858135 5.358665 12.559360 5.423555 32 H 2.100222 2.150303 6.357753 9.659350 1.081906 33 H 3.230202 2.148954 6.155943 12.279558 3.145742 34 H 3.254503 5.039123 1.905308 8.155645 4.395740 35 H 5.082982 6.123226 3.320565 10.940956 6.138245 36 H 6.899892 8.926154 3.349440 7.712870 8.199929 37 H 6.920499 9.125612 4.072029 5.633698 8.125334 38 H 8.104740 10.336305 5.833600 3.491000 9.146911 39 H 6.620278 8.677905 4.888211 3.492308 7.481758 40 H 5.115966 7.206804 2.520823 5.645304 6.207805 41 H 4.181378 4.545566 4.920041 10.691869 4.576071 42 H 7.112481 6.226180 8.275211 14.906219 7.111670 43 H 6.703879 6.076764 7.445127 14.691526 6.962911 44 H 3.259708 3.955396 4.079929 10.964979 4.116298 45 H 2.521044 4.186136 2.760485 9.208774 3.749575 46 H 5.635028 6.959961 2.985503 9.629250 6.663196 47 H 6.634274 7.914945 3.468631 10.540152 7.738840 48 H 6.076769 6.932286 4.175763 11.318404 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552339 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965568 2.518982 1.503247 2.479215 17 C 7.207031 4.782695 4.811566 3.912246 4.669242 18 C 6.669690 4.379736 4.263789 3.667442 4.342921 19 C 10.375033 8.958999 8.918539 8.913519 9.256438 20 C 7.386577 5.359554 5.275879 4.929713 5.473910 21 C 8.379735 6.405341 6.522710 6.142178 6.763165 22 C 9.259281 7.483788 7.588274 7.339735 7.878730 23 C 9.257256 7.670889 7.619824 7.537241 7.927631 24 C 8.368477 6.824734 6.587696 6.593362 6.867907 25 C 7.390796 5.626474 5.332566 5.231811 5.558170 26 C 3.299844 2.514513 1.523586 2.534754 2.994815 27 C 3.724554 3.582690 2.532715 3.619720 3.661285 28 C 4.385771 4.722856 3.806966 4.766733 4.653831 29 C 4.687433 5.082012 4.350900 5.121835 5.092993 30 C 4.351268 4.392920 3.848365 4.420314 4.634085 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211505 6.628395 7.627681 33 H 1.081162 2.855834 3.585860 4.860544 5.904542 34 H 4.398166 2.662017 1.921868 2.469773 3.061720 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125483 5.740511 5.870850 4.948534 5.668840 37 H 8.625391 6.561826 6.816737 6.309099 7.040289 38 H 10.098899 8.346777 8.551116 8.270985 8.856992 39 H 8.615724 7.279924 6.927907 7.069107 7.210624 40 H 6.837826 5.136460 4.613968 4.607241 4.787272 41 H 4.019443 3.824103 2.724671 3.859930 3.813248 42 H 5.519606 6.130019 5.434767 6.172652 6.057066 43 H 4.996350 5.073721 4.697679 5.095525 5.347246 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299556 1.091388 2.176342 2.732620 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834499 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719444 3.025701 2.501347 3.715870 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541161 4.942216 3.762451 2.451143 2.423824 25 C 4.158090 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749113 10.280735 6.755622 27 C 4.868213 7.229869 6.544555 10.511698 7.359631 28 C 6.122551 8.522672 7.897232 11.845924 8.739208 29 C 6.573674 8.983931 8.545516 12.897392 9.538581 30 C 5.869204 8.214726 7.958899 12.719306 9.088069 31 C 4.527935 6.853056 6.606898 11.479753 7.760378 32 H 6.768702 7.947571 7.061820 8.905533 7.158316 33 H 5.721197 7.616148 7.214111 11.288136 8.079298 34 H 2.422902 4.170343 3.155133 7.093127 3.768216 35 H 2.118887 4.261908 4.330376 9.796727 5.699574 36 H 3.489509 1.080635 2.215255 6.603773 2.939271 37 H 4.825918 2.737538 2.728298 4.581525 2.162659 38 H 6.862916 5.066090 4.646227 2.674004 3.406726 39 H 6.183363 5.881619 4.632053 2.674491 3.407309 40 H 3.779871 4.033605 2.685884 4.591029 2.151809 41 H 4.884953 7.125617 6.264538 9.746002 6.892769 42 H 7.638022 10.050822 9.622081 13.914801 10.608961 43 H 6.515103 8.776846 8.662127 13.614705 9.866074 44 H 3.376579 5.133016 5.001287 9.872355 6.121686 45 H 2.554309 3.921054 3.532118 8.118757 4.475653 46 H 2.763849 4.791630 4.182428 8.565475 5.078074 47 H 2.689320 4.480379 4.393039 9.430296 5.579068 48 H 3.434345 5.703685 5.399194 10.233753 6.521351 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427540 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029834 9.069980 9.021700 7.912361 6.702401 27 C 8.693021 9.599557 9.351457 8.128501 7.044665 28 C 10.075778 10.982449 10.709932 9.465138 8.405911 29 C 10.838888 11.845208 11.698921 10.508773 9.368193 30 C 10.322994 11.429347 11.445983 10.350506 9.120799 31 C 8.969671 10.099943 10.178101 9.135059 7.873472 32 H 7.941569 8.390445 8.112781 7.341091 6.832641 33 H 9.098800 10.063485 10.119920 9.215109 8.157234 34 H 5.100692 5.995080 5.839867 4.722006 3.527776 35 H 6.800795 8.069973 8.397397 7.540828 6.166308 36 H 2.928285 4.248913 5.272153 5.287101 4.290823 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243778 9.035660 8.656314 7.381290 6.398781 42 H 11.916169 12.911435 12.736223 11.525494 10.406918 43 H 11.054658 12.213213 12.312796 11.263160 10.000813 44 H 7.088484 8.245574 8.554944 7.776875 6.541039 45 H 5.419269 6.517908 6.812200 6.091262 4.901684 46 H 6.433160 7.420175 7.299494 6.144460 4.914602 47 H 6.774095 7.930479 8.086539 7.124211 5.812738 48 H 7.825955 8.928231 8.927643 7.816064 6.534594 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616413 5.599618 6.417004 7.180003 7.193849 33 H 3.148718 3.672853 4.081462 4.071344 3.593901 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039861 4.996959 5.053681 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210674 37 H 8.335355 9.139790 10.509595 11.159098 10.518746 38 H 10.049394 10.624546 12.009655 12.843041 12.381072 39 H 8.133804 8.164823 9.447042 10.583131 10.566935 40 H 5.881174 6.106817 7.445589 8.456924 8.301547 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991595 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135410 5.431570 46 H 3.321367 3.651433 4.732408 5.437929 5.220944 47 H 4.003989 4.723033 5.635118 5.956180 5.402029 48 H 2.662834 3.187474 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461388 0.000000 33 H 3.094390 4.161930 0.000000 34 H 4.431121 5.027105 4.973616 0.000000 35 H 2.829545 7.117576 4.765974 3.474298 0.000000 36 H 7.850981 8.752868 8.539058 5.212962 5.205185 37 H 9.141984 8.404753 9.278304 5.630741 6.814896 38 H 11.035595 9.150737 10.906182 7.019713 8.938895 39 H 9.429012 7.387233 9.488376 5.010034 8.078564 40 H 7.113653 6.460540 7.566564 2.739839 5.624313 41 H 3.368901 5.262049 4.237071 3.170741 4.520413 42 H 3.389606 7.959815 4.838313 6.929723 6.060564 43 H 2.135761 7.983201 4.096215 6.552580 4.572748 44 H 2.806689 5.154059 2.676416 3.641912 2.556705 45 H 4.104506 4.599346 3.786179 2.555165 3.024891 46 H 4.246021 7.406212 6.245698 2.639173 3.062187 47 H 4.424282 8.587438 6.821976 3.870538 2.512196 48 H 3.062409 7.870327 5.725515 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305437 0.000000 38 H 4.707909 2.456627 0.000000 39 H 6.301672 4.959124 4.305557 0.000000 40 H 4.763503 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801403 10.082417 7.315681 5.415796 42 H 11.087560 12.242224 13.914574 11.558324 9.475487 43 H 9.723634 11.167228 13.133715 11.531797 9.223283 44 H 6.023663 7.103532 9.054889 8.290277 6.096549 45 H 4.826179 5.525931 7.338582 6.660602 4.587220 46 H 5.803036 6.868192 8.444844 6.372286 4.036949 47 H 5.371087 6.958224 8.858626 7.544196 5.157705 48 H 6.700422 8.105701 9.917327 8.081538 5.697120 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986482 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490508 6.393071 6.056209 4.762103 4.404145 47 H 4.891493 6.870120 5.981906 4.903613 4.822736 48 H 3.550659 5.128923 4.541801 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564440370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000037 -0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2840 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2840 2412. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000141 0.000000620 0.000000206 2 9 0.000000297 0.000001083 0.000000666 3 9 -0.000000356 0.000000469 -0.000000059 4 8 -0.000000154 -0.000000030 -0.000000085 5 7 0.000000662 -0.000000070 0.000000396 6 7 0.000000761 -0.000000547 0.000000367 7 7 0.000000916 -0.000000455 0.000000456 8 7 -0.000000222 0.000000074 -0.000000229 9 7 -0.000000401 -0.000002102 -0.000001097 10 6 0.000000818 -0.000000789 0.000000339 11 6 0.000000846 -0.000000012 0.000000454 12 6 0.000000415 0.000000095 0.000000374 13 6 0.000000072 0.000000338 0.000000154 14 6 -0.000000185 0.000000568 0.000000201 15 6 -0.000000564 0.000000813 -0.000000078 16 6 -0.000000246 0.000000513 -0.000000108 17 6 -0.000000042 0.000000226 0.000000060 18 6 -0.000000154 -0.000000247 0.000000140 19 6 -0.000000549 -0.000001627 -0.000001099 20 6 -0.000000176 -0.000000541 -0.000000351 21 6 -0.000000076 -0.000000695 -0.000000455 22 6 -0.000000149 -0.000001137 -0.000000565 23 6 -0.000000232 -0.000001388 -0.000000720 24 6 -0.000000442 -0.000001121 -0.000000725 25 6 -0.000000466 -0.000000705 -0.000000507 26 6 0.000000052 0.000000534 0.000000256 27 6 -0.000000173 0.000000423 0.000000052 28 6 -0.000000201 0.000000618 0.000000131 29 6 -0.000000018 0.000000961 0.000000345 30 6 0.000000125 0.000001143 0.000000497 31 6 0.000000171 0.000000915 0.000000507 32 1 0.000000922 -0.000001053 0.000000235 33 1 0.000000866 0.000000223 0.000000702 34 1 -0.000000140 -0.000000095 -0.000000169 35 1 -0.000000005 0.000000885 0.000000354 36 1 -0.000000015 0.000000155 0.000000056 37 1 0.000000053 -0.000000587 -0.000000169 38 1 -0.000000065 -0.000001277 -0.000000531 39 1 -0.000000593 -0.000001295 -0.000000934 40 1 -0.000000461 -0.000000593 -0.000000592 41 1 -0.000000281 0.000000143 -0.000000143 42 1 -0.000000073 0.000001133 0.000000407 43 1 0.000000232 0.000001417 0.000000724 44 1 0.000000626 0.000000456 0.000000596 45 1 0.000000484 0.000000033 0.000000348 46 1 -0.000000720 0.000000545 -0.000000291 47 1 -0.000000700 0.000000999 -0.000000102 48 1 -0.000000598 0.000000984 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002102 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000038 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 DE= -4.55D-11 DEPred=-5.68D-12 R= 8.00D+00 Trust test= 8.00D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00172 0.00295 0.00321 0.00421 0.00607 Eigenvalues --- 0.00800 0.00957 0.01140 0.01381 0.01631 Eigenvalues --- 0.01804 0.01912 0.02048 0.02075 0.02079 Eigenvalues --- 0.02138 0.02149 0.02182 0.02186 0.02193 Eigenvalues --- 0.02198 0.02210 0.02220 0.02225 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02300 0.02421 Eigenvalues --- 0.02495 0.02510 0.03254 0.04617 0.04685 Eigenvalues --- 0.04926 0.05170 0.05440 0.05556 0.05597 Eigenvalues --- 0.05783 0.05936 0.06670 0.06921 0.07209 Eigenvalues --- 0.07419 0.08564 0.08589 0.09743 0.12702 Eigenvalues --- 0.14989 0.15570 0.15758 0.15894 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16016 0.16056 0.16150 0.16809 0.18302 Eigenvalues --- 0.18953 0.19603 0.20832 0.22021 0.22165 Eigenvalues --- 0.22485 0.22903 0.23296 0.23394 0.23958 Eigenvalues --- 0.24432 0.24665 0.24905 0.24950 0.25037 Eigenvalues --- 0.25136 0.25313 0.25802 0.26033 0.27403 Eigenvalues --- 0.27775 0.29481 0.29819 0.30687 0.31632 Eigenvalues --- 0.32877 0.33861 0.34455 0.34527 0.34560 Eigenvalues --- 0.34680 0.34771 0.34829 0.35328 0.35404 Eigenvalues --- 0.35421 0.35483 0.35484 0.35506 0.35546 Eigenvalues --- 0.35811 0.35876 0.35988 0.36550 0.36995 Eigenvalues --- 0.40221 0.40355 0.41004 0.41870 0.42432 Eigenvalues --- 0.43004 0.44403 0.45519 0.45909 0.46700 Eigenvalues --- 0.46882 0.46966 0.47564 0.47751 0.48104 Eigenvalues --- 0.48108 0.48822 0.49378 0.51847 0.52385 Eigenvalues --- 0.53239 0.54055 0.55007 0.56768 0.59605 Eigenvalues --- 0.62976 0.68335 1.26410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.75346009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72097011D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 -0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 -0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 -0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 -0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D12 -3.10857 0.00000 0.00000 0.00000 0.00000 -3.10857 D13 0.04390 0.00000 0.00000 0.00000 0.00000 0.04390 D14 -1.56028 -0.00000 0.00000 -0.00001 -0.00001 -1.56029 D15 2.57734 -0.00000 0.00000 -0.00001 -0.00001 2.57733 D16 0.53725 -0.00000 0.00000 -0.00001 -0.00001 0.53724 D17 1.54141 -0.00000 0.00000 -0.00001 -0.00001 1.54140 D18 -0.60414 -0.00000 0.00000 -0.00001 -0.00001 -0.60415 D19 -2.64423 -0.00000 0.00000 -0.00001 -0.00001 -2.64424 D20 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D23 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D24 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D25 3.13275 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01365 -0.00000 0.00000 -0.00000 -0.00000 0.01365 D29 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D30 0.92798 0.00000 0.00000 -0.00000 -0.00000 0.92798 D31 3.04409 0.00000 0.00000 -0.00000 -0.00000 3.04409 D32 -1.12550 -0.00000 0.00000 -0.00000 -0.00000 -1.12550 D33 3.05624 -0.00000 0.00000 -0.00000 -0.00000 3.05624 D34 -1.11084 0.00000 0.00000 -0.00000 -0.00000 -1.11084 D35 1.00276 -0.00000 0.00000 -0.00000 -0.00000 1.00275 D36 -1.13863 -0.00000 0.00000 -0.00000 -0.00000 -1.13863 D37 0.97748 0.00000 0.00000 -0.00000 -0.00000 0.97748 D38 3.09107 -0.00000 0.00000 -0.00000 -0.00000 3.09107 D39 -1.05447 -0.00000 0.00000 -0.00000 -0.00000 -1.05447 D40 1.07383 -0.00000 0.00000 -0.00000 -0.00000 1.07383 D41 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03645 -0.00000 0.00000 -0.00000 -0.00000 -1.03646 D44 1.02793 -0.00000 0.00000 -0.00000 -0.00000 1.02793 D45 1.01223 -0.00000 0.00000 -0.00000 -0.00000 1.01223 D46 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D47 -1.07826 0.00000 0.00000 -0.00000 -0.00000 -1.07826 D48 -0.01180 -0.00000 0.00000 0.00000 0.00000 -0.01180 D49 -3.13816 -0.00000 0.00000 -0.00000 -0.00000 -3.13816 D50 2.06941 -0.00000 0.00000 -0.00000 -0.00000 2.06941 D51 -1.05695 -0.00000 0.00000 -0.00000 -0.00000 -1.05695 D52 -2.11145 0.00000 0.00000 0.00000 0.00000 -2.11145 D53 1.04538 0.00000 0.00000 -0.00000 -0.00000 1.04538 D54 1.00736 0.00000 0.00000 -0.00000 -0.00000 1.00736 D55 3.10232 0.00000 0.00000 -0.00000 -0.00000 3.10232 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13030 -0.00000 0.00000 -0.00000 -0.00000 -1.13030 D58 0.96465 -0.00000 0.00000 -0.00000 -0.00000 0.96465 D59 3.05525 -0.00000 0.00000 -0.00000 -0.00000 3.05525 D60 3.08705 -0.00000 0.00000 -0.00000 -0.00000 3.08705 D61 -1.10118 0.00000 0.00000 -0.00000 -0.00000 -1.10118 D62 0.98942 -0.00000 0.00000 -0.00000 -0.00000 0.98942 D63 2.36326 0.00000 0.00000 -0.00001 -0.00001 2.36325 D64 -0.80570 0.00000 0.00000 -0.00001 -0.00001 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-0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.406343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976758 6.695602 2 9 0 -1.994332 10.815298 2.800159 3 9 0 2.387432 9.359496 -0.035675 4 8 0 1.081008 8.426312 4.480077 5 7 0 1.111721 11.204396 5.090341 6 7 0 2.122923 10.931879 5.939923 7 7 0 2.690443 12.624082 4.552349 8 7 0 -0.489788 7.380853 6.490494 9 7 0 3.765619 4.212177 11.970145 10 6 0 3.042699 11.808000 5.577971 11 6 0 1.467071 12.210275 4.272041 12 6 0 -0.110323 10.433979 5.116346 13 6 0 -0.055212 9.193693 4.184462 14 6 0 -1.352947 8.342995 4.379188 15 6 0 -1.366349 7.119120 3.456264 16 6 0 -1.476124 7.894304 5.808613 17 6 0 -2.183972 7.277379 8.050635 18 6 0 -0.864728 7.031737 7.769229 19 6 0 2.980441 4.692230 11.259920 20 6 0 0.122832 6.437035 8.679358 21 6 0 -0.115421 6.360069 10.059237 22 6 0 0.815443 5.786392 10.908632 23 6 0 2.015155 5.281922 10.387159 24 6 0 2.268664 5.359985 9.011458 25 6 0 1.328008 5.933027 8.170799 26 6 0 0.069227 9.646552 2.735065 27 6 0 1.185626 9.289125 1.978592 28 6 0 1.300301 9.719485 0.666064 29 6 0 0.336647 10.505354 0.054531 30 6 0 -0.781842 10.868898 0.796895 31 6 0 -0.894627 10.438573 2.108512 32 1 0 4.000348 11.863028 6.078373 33 1 0 0.811854 12.606941 3.508982 34 1 0 0.897434 7.979334 5.329613 35 1 0 -2.211483 8.977555 4.142631 36 1 0 -2.733963 7.070056 8.957442 37 1 0 -1.029314 6.766686 10.479631 38 1 0 0.623703 5.733827 11.974872 39 1 0 3.197026 4.969353 8.608657 40 1 0 1.518843 5.987139 7.104864 41 1 0 1.958419 8.674986 2.423762 42 1 0 0.460285 10.822961 -0.974650 43 1 0 -1.568520 11.481837 0.371000 44 1 0 -0.941631 11.084355 4.839492 45 1 0 -0.251108 10.109712 6.148895 46 1 0 -0.485588 6.498870 3.638252 47 1 0 -2.260924 6.517505 3.635837 48 1 0 -1.365837 7.427486 2.407930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441514 3.878646 5.595278 2.844489 0.000000 6 N 5.931749 5.179141 6.184668 3.081331 1.348549 7 N 7.626894 5.318739 5.639087 4.496307 2.190275 8 N 2.553697 5.260954 7.401642 2.757202 4.375471 9 N 9.342771 12.683331 13.135220 9.003732 10.161988 10 C 7.212069 5.837242 6.159348 4.060717 2.081057 11 C 6.590533 4.011697 5.246944 3.809291 1.344500 12 C 4.083908 3.009919 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712538 3.806122 5.594979 2.957448 5.049803 16 C 1.734592 4.225108 7.157482 2.930352 4.262577 17 C 1.713029 6.334062 9.519525 4.972829 5.920000 18 C 2.540625 6.346889 8.769922 4.068077 5.337966 19 C 8.183119 11.567536 12.236237 7.969786 9.163194 20 C 3.979654 7.629977 9.466836 4.744395 6.048692 21 C 4.695207 8.722017 10.824421 6.068594 7.047220 22 C 6.069208 9.946461 11.619642 6.954569 7.955820 23 C 6.759193 10.210622 11.198244 6.756733 7.996760 24 C 6.292590 9.301281 9.892462 5.598777 7.132378 25 C 4.977816 7.982374 8.955964 4.460819 6.109283 26 C 5.260946 2.372442 3.624014 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648172 3.654683 28 C 7.588211 4.075509 1.343088 4.033247 4.670627 29 C 7.835508 3.614970 2.350925 4.945901 5.142838 30 C 6.922659 2.342237 3.607737 4.796067 4.704446 31 C 5.602348 1.352646 4.066185 3.684650 3.674673 32 H 7.999572 6.912352 6.800790 4.784152 3.123167 33 H 6.771557 3.403983 5.058946 4.300363 2.134888 34 H 4.096395 4.775264 5.736834 0.977344 3.241018 35 H 2.843641 2.286194 6.225282 3.355329 4.111041 36 H 2.447687 7.244724 10.599357 6.036575 6.843721 37 H 4.419059 8.734804 11.356429 6.572859 7.302174 38 H 6.765842 10.809755 12.669232 7.976876 8.806932 39 H 7.118192 9.739811 9.728991 5.785609 7.456729 40 H 4.922036 7.360979 7.944466 3.609817 5.607480 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990265 6.111790 43 H 7.364436 2.554682 4.507690 5.765478 5.434413 44 H 4.146601 2.310725 6.150208 3.359381 2.072098 45 H 3.494406 3.840667 6.765621 2.719067 2.043568 46 H 4.204348 4.648684 5.471304 2.622580 5.177059 47 H 3.462167 4.386394 6.569941 3.940151 5.954600 48 H 4.608856 3.467870 4.877591 3.358347 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442879 6.431308 0.000000 9 N 9.176951 11.266759 7.627291 0.000000 10 C 1.320828 1.357194 5.736793 9.953845 0.000000 11 C 2.201424 1.321532 5.663405 11.336389 2.085638 12 C 2.431783 3.599852 3.369549 10.035353 3.470243 13 C 3.293509 4.409255 2.965305 10.001556 4.286435 14 C 4.606505 5.891239 2.475556 10.044203 5.724076 15 C 5.734170 6.925573 3.169135 10.357297 6.776942 16 C 4.711395 6.427229 1.304398 8.888105 5.982473 17 C 6.029910 8.036489 2.305430 7.756008 7.345658 18 C 5.242474 7.366267 1.377543 6.858406 6.548457 19 C 8.244448 10.391818 6.482176 1.162487 9.106185 20 C 5.631029 7.867934 2.461142 5.389728 6.855034 21 C 6.548311 8.799804 3.730694 4.829853 7.728869 22 C 7.271425 9.522183 4.875026 3.508347 8.344842 23 C 7.191073 9.402571 5.085691 2.591201 8.171525 24 C 6.364085 8.533971 4.248320 3.508870 7.346078 25 C 5.531476 7.727848 2.867753 4.830974 6.646671 26 C 4.017567 4.363368 4.421440 11.335010 4.647097 27 C 4.389681 4.473325 5.177429 11.500560 4.769589 28 C 5.473591 5.047018 6.526684 12.813684 5.614685 29 C 6.165269 5.500884 7.201883 13.904811 6.287129 30 C 5.906975 5.407482 6.683474 13.777984 6.194168 31 C 4.901904 4.858139 5.358667 12.559367 5.423562 32 H 2.100222 2.150303 6.357756 9.659379 1.081906 33 H 3.230202 2.148954 6.155947 12.279579 3.145742 34 H 3.254508 5.039118 1.905310 8.155649 4.395740 35 H 5.082983 6.123226 3.320565 10.940958 6.138245 36 H 6.899887 8.926154 3.349440 7.712874 8.199925 37 H 6.920576 9.125697 4.072039 5.633696 8.125417 38 H 8.104814 10.336386 5.833605 3.491000 9.146991 39 H 6.620238 8.677853 4.888205 3.492309 7.481708 40 H 5.115902 7.206733 2.520811 5.645303 6.207735 41 H 4.181389 4.545558 4.920042 10.691869 4.576076 42 H 7.112492 6.226183 8.275212 14.906221 7.111682 43 H 6.703887 6.076772 7.445128 14.691533 6.962921 44 H 3.259707 3.955398 4.079939 10.965001 4.116297 45 H 2.521041 4.186136 2.760495 9.208798 3.749573 46 H 5.635032 6.959955 2.985497 9.629235 6.663196 47 H 6.634276 7.914942 3.468625 10.540135 7.738840 48 H 6.076774 6.932283 4.175759 11.318393 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380056 1.552338 0.000000 14 C 4.787467 2.541600 1.563881 0.000000 15 C 5.883333 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965568 2.518982 1.503247 2.479215 17 C 7.207035 4.782698 4.811567 3.912246 4.669240 18 C 6.669698 4.379746 4.263793 3.667442 4.342917 19 C 10.375054 8.959019 8.918547 8.913519 9.256426 20 C 7.386591 5.359569 5.275884 4.929713 5.473903 21 C 8.379787 6.405384 6.522732 6.142184 6.763153 22 C 9.259333 7.483829 7.588295 7.339740 7.878717 23 C 9.257275 7.670908 7.619831 7.537241 7.927621 24 C 8.368459 6.824727 6.587687 6.593357 6.867901 25 C 7.390771 5.626460 5.332554 5.231805 5.558167 26 C 3.299839 2.514513 1.523586 2.534754 2.994814 27 C 3.724545 3.582690 2.532715 3.619720 3.661285 28 C 4.385763 4.722856 3.806967 4.766732 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092991 30 C 4.351268 4.392920 3.848364 4.420313 4.634083 31 C 3.660246 3.108411 2.562013 3.123695 3.613547 32 H 3.130640 4.457050 5.211508 6.628396 7.627683 33 H 1.081162 2.855834 3.585852 4.860541 5.904534 34 H 4.398160 2.662019 1.921868 2.469772 3.061718 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125486 5.740513 5.870850 4.948534 5.668839 37 H 8.625472 6.561891 6.816773 6.309112 7.040276 38 H 10.098973 8.346832 8.551145 8.270992 8.856976 39 H 8.615679 7.279900 6.927886 7.069097 7.210620 40 H 6.837763 5.136417 4.613935 4.607228 4.787275 41 H 4.019431 3.824103 2.724671 3.859930 3.813248 42 H 5.519604 6.130019 5.434766 6.172651 6.057064 43 H 4.996353 5.073721 4.697679 5.095524 5.347244 44 H 2.718739 1.091196 2.188471 2.810003 4.220994 45 H 3.299558 1.091388 2.176342 2.732619 4.175843 46 H 6.069161 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511144 2.170116 1.092910 48 H 5.863049 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403144 3.772229 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749116 10.280740 6.755626 27 C 4.868212 7.229869 6.544557 10.511700 7.359633 28 C 6.122551 8.522672 7.897233 11.845925 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869204 8.214726 7.958902 12.719312 9.088073 31 C 4.527934 6.853057 6.606901 11.479759 7.760383 32 H 6.768699 7.947566 7.061823 8.905560 7.158328 33 H 5.721197 7.616155 7.214120 11.288155 8.079311 34 H 2.422900 4.170343 3.155135 7.093131 3.768220 35 H 2.118887 4.261908 4.330378 9.796729 5.699576 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881625 4.632053 2.674491 3.407310 40 H 3.779864 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746002 6.892771 42 H 7.638021 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776847 8.662130 13.614712 9.866078 44 H 3.376582 5.133022 5.001299 9.872376 6.121702 45 H 2.554309 3.921057 3.532130 8.118780 4.475671 46 H 2.763849 4.791629 4.182423 8.565461 5.078065 47 H 2.689319 4.480377 4.393031 9.430280 5.579056 48 H 3.434345 5.703683 5.399190 10.233742 6.521345 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029854 9.069998 9.021705 7.912350 6.702387 27 C 8.693038 9.599572 9.351459 8.128488 7.044649 28 C 10.075795 10.982464 10.709933 9.465124 8.405895 29 C 10.838906 11.845225 11.698924 10.508761 9.368179 30 C 10.323015 11.429367 11.445989 10.350496 9.120786 31 C 8.969693 10.099963 10.178108 9.135050 7.873460 32 H 7.941624 8.390503 8.112804 7.341069 6.832611 33 H 9.098851 10.063534 10.119938 9.215091 8.157210 34 H 5.100709 5.995095 5.839871 4.721996 3.527761 35 H 6.800805 8.069980 8.397399 7.540823 6.166302 36 H 2.928276 4.248909 5.272157 5.287111 4.290833 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243794 9.035674 8.656315 7.381275 6.398765 42 H 11.916187 12.911451 12.736226 11.525481 10.406903 43 H 11.054679 12.213233 12.312802 11.263151 10.000801 44 H 7.088529 8.245617 8.554965 7.776871 6.541028 45 H 5.419318 6.517954 6.812223 6.091258 4.901673 46 H 6.433143 7.420157 7.299481 6.144453 4.914599 47 H 6.774071 7.930455 8.086524 7.124207 5.812738 48 H 7.825946 8.928220 8.927634 7.816057 6.534590 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616421 5.599628 6.417018 7.180017 7.193861 33 H 3.148705 3.672833 4.081442 4.071329 3.593894 34 H 3.193309 3.609425 4.993909 5.875521 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335389 9.139820 10.509625 11.159130 10.518781 38 H 10.049422 10.624570 12.009679 12.843067 12.381101 39 H 8.133781 8.164797 9.447015 10.583106 10.566912 40 H 5.881142 6.106784 7.445557 8.456894 8.301518 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486535 5.711444 6.135411 5.431570 46 H 3.321366 3.651431 4.732406 5.437926 5.220941 47 H 4.003988 4.723032 5.635117 5.956178 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461397 0.000000 33 H 3.094384 4.161931 0.000000 34 H 4.431121 5.027107 4.973607 0.000000 35 H 2.829544 7.117576 4.765975 3.474296 0.000000 36 H 7.850981 8.752860 8.539065 5.212961 5.205184 37 H 9.142020 8.404837 9.278385 5.630768 6.814913 38 H 11.035625 9.150821 10.906254 7.019735 8.938906 39 H 9.428991 7.387179 9.488333 5.010013 8.078555 40 H 7.113624 6.460467 7.566504 2.739800 5.624300 41 H 3.368901 5.262059 4.237049 3.170741 4.520414 42 H 3.389606 7.959831 4.838300 6.929723 6.060563 43 H 2.135762 7.983213 4.096214 6.552579 4.572748 44 H 2.806688 5.154058 2.676422 3.641914 2.556706 45 H 4.104506 4.599344 3.786183 2.555168 3.024888 46 H 4.246019 7.406214 6.245686 2.639171 3.062187 47 H 4.424280 8.587439 6.821970 3.870535 2.512196 48 H 3.062407 7.870332 5.725505 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305411 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959124 4.305557 0.000000 40 H 4.763519 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801431 10.082439 7.315653 5.415761 42 H 11.087559 12.242256 13.914600 11.558298 9.475457 43 H 9.723633 11.167265 13.133746 11.531776 9.223255 44 H 6.023667 7.103599 9.054947 8.290256 6.096512 45 H 4.826180 5.526002 7.338642 6.660581 4.587179 46 H 5.803035 6.868175 8.444823 6.372283 4.036955 47 H 5.371085 6.958194 8.858596 7.544198 5.157720 48 H 6.700420 8.105693 9.917314 8.081531 5.697119 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562573 7.194422 6.082958 1.772368 0.000000 46 H 3.490507 6.393068 6.056206 4.762103 4.404145 47 H 4.891493 6.870118 5.981903 4.903615 4.822735 48 H 3.550660 5.128920 4.541797 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561715518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000051 -0.000001 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 2854 2395. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000268 0.000000652 0.000000293 2 9 0.000000336 0.000001082 0.000000635 3 9 -0.000000345 0.000000465 -0.000000057 4 8 -0.000000087 0.000000020 -0.000000211 5 7 0.000000640 -0.000000197 0.000000399 6 7 0.000000579 -0.000000501 0.000000209 7 7 0.000001015 -0.000000427 0.000000497 8 7 -0.000000186 -0.000000046 0.000000102 9 7 -0.000000413 -0.000002077 -0.000001104 10 6 0.000000891 -0.000000722 0.000000271 11 6 0.000000811 -0.000000129 0.000000697 12 6 0.000000560 0.000000192 0.000000372 13 6 0.000000064 0.000000390 0.000000189 14 6 -0.000000119 0.000000684 0.000000036 15 6 -0.000000578 0.000000764 -0.000000080 16 6 0.000000051 0.000000252 0.000000251 17 6 -0.000000005 0.000000168 -0.000000028 18 6 -0.000000140 0.000000006 -0.000000482 19 6 -0.000000584 -0.000001630 -0.000001140 20 6 -0.000000271 -0.000000479 -0.000000380 21 6 -0.000000089 -0.000000759 -0.000000235 22 6 0.000000124 -0.000001193 -0.000000585 23 6 -0.000000360 -0.000001313 -0.000000697 24 6 -0.000000501 -0.000001193 -0.000000599 25 6 -0.000000245 -0.000000816 -0.000000589 26 6 -0.000000045 0.000000570 0.000000237 27 6 -0.000000097 0.000000385 0.000000005 28 6 -0.000000198 0.000000627 0.000000112 29 6 -0.000000070 0.000000994 0.000000385 30 6 0.000000157 0.000001110 0.000000555 31 6 0.000000083 0.000000984 0.000000410 32 1 0.000000937 -0.000001059 0.000000218 33 1 0.000000836 0.000000247 0.000000685 34 1 -0.000000214 -0.000000171 -0.000000049 35 1 -0.000000039 0.000000940 0.000000336 36 1 -0.000000001 0.000000175 0.000000049 37 1 0.000000051 -0.000000506 -0.000000185 38 1 -0.000000046 -0.000001214 -0.000000584 39 1 -0.000000651 -0.000001306 -0.000000934 40 1 -0.000000531 -0.000000620 -0.000000584 41 1 -0.000000261 0.000000114 -0.000000130 42 1 -0.000000061 0.000001128 0.000000412 43 1 0.000000255 0.000001406 0.000000745 44 1 0.000000581 0.000000430 0.000000574 45 1 0.000000467 0.000000026 0.000000370 46 1 -0.000000703 0.000000545 -0.000000270 47 1 -0.000000729 0.000000992 -0.000000091 48 1 -0.000000601 0.000001011 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000608 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 0.000000055 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 36 DE= 8.91D-11 DEPred=-1.41D-11 R=-6.34D+00 Trust test=-6.34D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00289 0.00321 0.00418 0.00591 Eigenvalues --- 0.00805 0.00959 0.01153 0.01372 0.01632 Eigenvalues --- 0.01805 0.01915 0.02052 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02187 0.02193 Eigenvalues --- 0.02196 0.02210 0.02220 0.02224 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02299 0.02420 Eigenvalues --- 0.02494 0.02514 0.03255 0.04618 0.04683 Eigenvalues --- 0.04961 0.05175 0.05440 0.05554 0.05596 Eigenvalues --- 0.05831 0.05945 0.06673 0.06919 0.07217 Eigenvalues --- 0.07420 0.08582 0.08592 0.09752 0.12700 Eigenvalues --- 0.14947 0.15575 0.15759 0.15896 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16016 0.16057 0.16152 0.16811 0.18363 Eigenvalues --- 0.18963 0.19602 0.20776 0.22025 0.22190 Eigenvalues --- 0.22495 0.22905 0.23288 0.23388 0.23948 Eigenvalues --- 0.24451 0.24669 0.24898 0.24941 0.25039 Eigenvalues --- 0.25125 0.25286 0.25800 0.26050 0.27365 Eigenvalues --- 0.27759 0.29474 0.29815 0.30707 0.31604 Eigenvalues --- 0.32849 0.33873 0.34457 0.34523 0.34556 Eigenvalues --- 0.34680 0.34777 0.34831 0.35329 0.35401 Eigenvalues --- 0.35421 0.35482 0.35485 0.35508 0.35545 Eigenvalues --- 0.35805 0.35876 0.35987 0.36544 0.36983 Eigenvalues --- 0.40219 0.40370 0.40960 0.41875 0.42435 Eigenvalues --- 0.42986 0.44428 0.45519 0.45943 0.46701 Eigenvalues --- 0.46873 0.46968 0.47566 0.47758 0.48105 Eigenvalues --- 0.48122 0.48838 0.49522 0.51842 0.52371 Eigenvalues --- 0.53228 0.54051 0.54952 0.56721 0.59592 Eigenvalues --- 0.62958 0.68333 1.26389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.91083520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77306934D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.030479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976738 6.695590 2 9 0 -1.994332 10.815297 2.800162 3 9 0 2.387441 9.359517 -0.035670 4 8 0 1.081008 8.426304 4.480072 5 7 0 1.111714 11.204388 5.090349 6 7 0 2.122923 10.931864 5.939920 7 7 0 2.690424 12.624092 4.552370 8 7 0 -0.489788 7.380841 6.490485 9 7 0 3.765621 4.212197 11.970153 10 6 0 3.042692 11.807996 5.577977 11 6 0 1.467053 12.210283 4.272063 12 6 0 -0.110327 10.433967 5.116351 13 6 0 -0.055212 9.193686 4.184460 14 6 0 -1.352947 8.342985 4.379180 15 6 0 -1.366345 7.119114 3.456250 16 6 0 -1.476125 7.894288 5.808603 17 6 0 -2.183973 7.277364 8.050625 18 6 0 -0.864728 7.031727 7.769220 19 6 0 2.980442 4.692245 11.259924 20 6 0 0.122833 6.437033 8.679353 21 6 0 -0.115393 6.360130 10.059240 22 6 0 0.815471 5.786459 10.908639 23 6 0 2.015157 5.281931 10.387160 24 6 0 2.268640 5.359932 9.011451 25 6 0 1.327984 5.932969 8.170788 26 6 0 0.069229 9.646553 2.735066 27 6 0 1.185630 9.289132 1.978594 28 6 0 1.300307 9.719500 0.666068 29 6 0 0.336654 10.505372 0.054538 30 6 0 -0.781837 10.868910 0.796902 31 6 0 -0.894624 10.438576 2.108515 32 1 0 4.000344 11.863022 6.078373 33 1 0 0.811829 12.606957 3.509015 34 1 0 0.897434 7.979323 5.329608 35 1 0 -2.211483 8.977545 4.142624 36 1 0 -2.733963 7.070037 8.957432 37 1 0 -1.029265 6.766796 10.479636 38 1 0 0.623753 5.733945 11.974884 39 1 0 3.196982 4.969256 8.608647 40 1 0 1.518798 5.987035 7.104848 41 1 0 1.958423 8.674991 2.423761 42 1 0 0.460294 10.822986 -0.974641 43 1 0 -1.568514 11.481850 0.371009 44 1 0 -0.941637 11.084341 4.839500 45 1 0 -0.251110 10.109694 6.148899 46 1 0 -0.485585 6.498863 3.638238 47 1 0 -2.260921 6.517498 3.635819 48 1 0 -1.365831 7.427484 2.407918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441513 3.878643 5.595276 2.844492 0.000000 6 N 5.931753 5.179136 6.184653 3.081326 1.348549 7 N 7.626893 5.318732 5.639092 4.496318 2.190276 8 N 2.553697 5.260953 7.401643 2.757201 4.375467 9 N 9.342769 12.683324 13.135222 9.003729 10.161971 10 C 7.212072 5.837235 6.159338 4.060719 2.081057 11 C 6.590529 4.011691 5.246956 3.809303 1.344500 12 C 4.083906 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002831 5.874925 2.437470 3.842908 15 C 3.712539 3.806125 5.594982 2.957448 5.049805 16 C 1.734592 4.225109 7.157483 2.930352 4.262577 17 C 1.713029 6.334058 9.519526 4.972828 5.919992 18 C 2.540625 6.346884 8.769922 4.068075 5.337956 19 C 8.183117 11.567529 12.236239 7.969783 9.163177 20 C 3.979654 7.629972 9.466836 4.744392 6.048679 21 C 4.695208 8.721991 10.824404 6.068572 7.047163 22 C 6.069209 9.946436 11.619627 6.954550 7.955766 23 C 6.759191 10.210615 11.198245 6.756730 7.996744 24 C 6.292588 9.301293 9.892482 5.598795 7.132404 25 C 4.977814 7.982389 8.955984 4.460841 6.109316 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648171 3.654681 28 C 7.588212 4.075509 1.343088 4.033246 4.670624 29 C 7.835509 3.614969 2.350925 4.945901 5.142834 30 C 6.922660 2.342237 3.607737 4.796067 4.704442 31 C 5.602348 1.352646 4.066185 3.684650 3.674670 32 H 7.999577 6.912346 6.800773 4.784152 3.123167 33 H 6.771548 3.403977 5.058973 4.300380 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241020 35 H 2.843641 2.286195 6.225283 3.355329 4.111040 36 H 2.447689 7.244721 10.599358 6.036573 6.843714 37 H 4.419061 8.734760 11.356397 6.572821 7.302084 38 H 6.765844 10.809719 12.669207 7.976847 8.806855 39 H 7.118189 9.739837 9.729027 5.785642 7.456785 40 H 4.922031 7.361013 7.944506 3.609867 5.607558 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111786 43 H 7.364437 2.554682 4.507690 5.765478 5.434407 44 H 4.146595 2.310725 6.150209 3.359381 2.072097 45 H 3.494406 3.840668 6.765620 2.719066 2.043569 46 H 4.204348 4.648687 5.471309 2.622580 5.177061 47 H 3.462168 4.386396 6.569945 3.940151 5.954600 48 H 4.608857 3.467873 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442876 6.431309 0.000000 9 N 9.176932 11.266744 7.627291 0.000000 10 C 1.320828 1.357194 5.736793 9.953828 0.000000 11 C 2.201424 1.321532 5.663403 11.336374 2.085638 12 C 2.431784 3.599852 3.369542 10.035337 3.470243 13 C 3.293505 4.409259 2.965302 10.001550 4.286434 14 C 4.606504 5.891241 2.475556 10.044203 5.724077 15 C 5.734167 6.925579 3.169138 10.357306 6.776943 16 C 4.711397 6.427232 1.304398 8.888104 5.982475 17 C 6.029909 8.036482 2.305430 7.756005 7.345655 18 C 5.242467 7.366260 1.377543 6.858405 6.548452 19 C 8.244430 10.391805 6.482175 1.162487 9.106169 20 C 5.631017 7.867923 2.461142 5.389727 6.855024 21 C 6.548252 8.799742 3.730688 4.829853 7.728808 22 C 7.271368 9.522124 4.875022 3.508347 8.344782 23 C 7.191057 9.402558 5.085690 2.591201 8.171511 24 C 6.364115 8.534011 4.248325 3.508869 7.346117 25 C 5.531514 7.727893 2.867759 4.830973 6.646716 26 C 4.017558 4.363370 4.421439 11.335006 4.647092 27 C 4.389669 4.473331 5.177428 11.500559 4.769583 28 C 5.473577 5.047021 6.526684 12.813683 5.614675 29 C 6.165256 5.500882 7.201883 13.904809 6.287118 30 C 5.906965 5.407477 6.683473 13.777980 6.194157 31 C 4.901896 4.858135 5.358666 12.559362 5.423554 32 H 2.100222 2.150303 6.357756 9.659362 1.081906 33 H 3.230202 2.148954 6.155945 12.279565 3.145742 34 H 3.254505 5.039127 1.905309 8.155647 4.395744 35 H 5.082982 6.123226 3.320565 10.940956 6.138245 36 H 6.899886 8.926146 3.349440 7.712868 8.199922 37 H 6.920484 9.125595 4.072027 5.633697 8.125318 38 H 8.104731 10.336295 5.833599 3.490999 9.146901 39 H 6.620302 8.677932 4.888212 3.492307 7.481787 40 H 5.115991 7.206829 2.520824 5.645304 6.207832 41 H 4.181377 4.545569 4.920042 10.691870 4.576072 42 H 7.112478 6.226180 8.275212 14.906220 7.111668 43 H 6.703877 6.076763 7.445127 14.691528 6.962910 44 H 3.259708 3.955395 4.079930 10.964982 4.116297 45 H 2.521045 4.186135 2.760487 9.208778 3.749575 46 H 5.635029 6.959965 2.985501 9.629246 6.663199 47 H 6.634274 7.914946 3.468630 10.540149 7.738841 48 H 6.076769 6.932288 4.175762 11.318401 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380063 1.552339 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883340 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207025 4.782689 4.811564 3.912246 4.669244 18 C 6.669689 4.379734 4.263788 3.667442 4.342922 19 C 10.375040 8.959002 8.918541 8.913519 9.256435 20 C 7.386579 5.359555 5.275879 4.929713 5.473910 21 C 8.379728 6.405336 6.522707 6.142177 6.763166 22 C 9.259277 7.483785 7.588272 7.339735 7.878730 23 C 9.257261 7.670892 7.619825 7.537241 7.927630 24 C 8.368492 6.824743 6.587701 6.593363 6.867904 25 C 7.390809 5.626482 5.332571 5.231813 5.558167 26 C 3.299846 2.514513 1.523586 2.534754 2.994816 27 C 3.724557 3.582690 2.532715 3.619721 3.661287 28 C 4.385773 4.722856 3.806967 4.766733 4.653833 29 C 4.687434 5.082011 4.350900 5.121835 5.092995 30 C 4.351268 4.392920 3.848365 4.420314 4.634086 31 C 3.660246 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585862 4.860545 5.904544 34 H 4.398169 2.662017 1.921868 2.469772 3.061719 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125475 5.740504 5.870847 4.948535 5.668843 37 H 8.625376 6.561815 6.816730 6.309097 7.040291 38 H 10.098890 8.346770 8.551112 8.270983 8.856993 39 H 8.615746 7.279937 6.927915 7.069108 7.210620 40 H 6.837848 5.136475 4.613977 4.607243 4.787267 41 H 4.019446 3.824103 2.724671 3.859930 3.813250 42 H 5.519607 6.130018 5.434767 6.172653 6.057068 43 H 4.996349 5.073720 4.697679 5.095525 5.347247 44 H 2.718735 1.091196 2.188471 2.810000 4.220993 45 H 3.299556 1.091388 2.176342 2.732619 4.175844 46 H 6.069172 4.220270 2.783101 2.168432 1.092506 47 H 6.834500 4.706990 3.511145 2.170116 1.092910 48 H 5.863057 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227518 1.371106 0.000000 19 C 7.735049 6.607089 5.695922 0.000000 20 C 3.594644 2.534326 1.468769 4.227241 0.000000 21 C 4.719444 3.025702 2.501347 3.715869 1.402410 22 C 5.975343 4.403147 3.772229 2.451083 2.423368 23 C 6.322709 5.203252 4.267216 1.428714 2.798527 24 C 5.541161 4.942215 3.762451 2.451143 2.423824 25 C 4.158091 3.762403 2.485259 3.716554 1.401822 26 C 3.860722 6.240604 5.749112 10.280736 6.755622 27 C 4.868213 7.229869 6.544555 10.511699 7.359632 28 C 6.122552 8.522671 7.897232 11.845925 8.739209 29 C 6.573674 8.983931 8.545516 12.897393 9.538581 30 C 5.869204 8.214724 7.958899 12.719307 9.088069 31 C 4.527935 6.853054 6.606898 11.479754 7.760379 32 H 6.768703 7.947566 7.061820 8.905544 7.158319 33 H 5.721196 7.616142 7.214110 11.288142 8.079299 34 H 2.422901 4.170342 3.155133 7.093128 3.768217 35 H 2.118887 4.261907 4.330376 9.796727 5.699574 36 H 3.489509 1.080635 2.215255 6.603772 2.939270 37 H 4.825917 2.737539 2.728298 4.581524 2.162659 38 H 6.862915 5.066091 4.646227 2.674003 3.406726 39 H 6.183364 5.881617 4.632053 2.674490 3.407309 40 H 3.779872 4.033604 2.685884 4.591029 2.151809 41 H 4.884954 7.125616 6.264538 9.746003 6.892770 42 H 7.638022 10.050822 9.622081 13.914802 10.608961 43 H 6.515103 8.776845 8.662127 13.614706 9.866074 44 H 3.376577 5.133010 5.001285 9.872357 6.121686 45 H 2.554307 3.921048 3.532116 8.118760 4.475653 46 H 2.763849 4.791633 4.182428 8.565472 5.078073 47 H 2.689320 4.480383 4.393039 9.430293 5.579068 48 H 3.434345 5.703687 5.399194 10.233750 6.521351 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029831 9.069977 9.021701 7.912366 6.702406 27 C 8.693018 9.599554 9.351458 8.128506 7.044669 28 C 10.075776 10.982447 10.709933 9.465142 8.405915 29 C 10.838885 11.845206 11.698922 10.508778 9.368197 30 C 10.322992 11.429345 11.445984 10.350511 9.120804 31 C 8.969668 10.099941 10.178103 9.135064 7.873477 32 H 7.941562 8.390441 8.112790 7.341112 6.832659 33 H 9.098793 10.063481 10.119925 9.215122 8.157245 34 H 5.100689 5.995078 5.839868 4.722011 3.527782 35 H 6.800794 8.069972 8.397397 7.540829 6.166310 36 H 2.928286 4.248914 5.272152 5.287099 4.290821 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158144 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243776 9.035658 8.656315 7.381295 6.398786 42 H 11.916167 12.911433 12.736224 11.525498 10.406922 43 H 11.054655 12.213211 12.312797 11.263165 10.000817 44 H 7.088478 8.245570 8.554947 7.776883 6.541046 45 H 5.419263 6.517905 6.812203 6.091271 4.901693 46 H 6.433160 7.420175 7.299491 6.144456 4.914598 47 H 6.774097 7.930480 8.086537 7.124205 5.812733 48 H 7.825955 8.928231 8.927642 7.816061 6.534592 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616413 5.599617 6.417003 7.180001 7.193848 33 H 3.148721 3.672857 4.081466 4.071346 3.593903 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294803 8.306128 9.593837 10.024556 9.210672 37 H 8.335349 9.139784 10.509590 11.159092 10.518740 38 H 10.049390 10.624542 12.009651 12.843037 12.381068 39 H 8.133811 8.164831 9.447050 10.583139 10.566942 40 H 5.881183 6.106826 7.445597 8.456932 8.301555 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991595 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135410 5.431570 46 H 3.321369 3.651435 4.732411 5.437931 5.220945 47 H 4.003990 4.723035 5.635120 5.956182 5.402030 48 H 2.662835 3.187476 3.923732 4.232050 3.844455 31 32 33 34 35 31 C 0.000000 32 H 6.461387 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027108 4.973619 0.000000 35 H 2.829545 7.117576 4.765973 3.474297 0.000000 36 H 7.850979 8.752861 8.539049 5.212960 5.205185 37 H 9.141978 8.404736 9.278290 5.630735 6.814893 38 H 11.035591 9.150727 10.906173 7.019710 8.938893 39 H 9.429020 7.387265 9.488396 5.010042 8.078566 40 H 7.113661 6.460568 7.566584 2.739851 5.624315 41 H 3.368901 5.262049 4.237075 3.170741 4.520414 42 H 3.389606 7.959814 4.838316 6.929723 6.060564 43 H 2.135761 7.983200 4.096215 6.552580 4.572749 44 H 2.806689 5.154059 2.676415 3.641912 2.556704 45 H 4.104506 4.599347 3.786179 2.555165 3.024890 46 H 4.246023 7.406214 6.245702 2.639172 3.062188 47 H 4.424283 8.587440 6.821977 3.870537 2.512196 48 H 3.062410 7.870328 5.725518 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305441 0.000000 38 H 4.707911 2.456627 0.000000 39 H 6.301670 4.959124 4.305556 0.000000 40 H 4.763501 4.299982 4.958066 2.472567 0.000000 41 H 8.202635 8.801398 10.082413 7.315689 5.415806 42 H 11.087559 12.242219 13.914570 11.558331 9.475494 43 H 9.723632 11.167223 13.133712 11.531804 9.223290 44 H 6.023655 7.103520 9.054882 8.290289 6.096562 45 H 4.826171 5.525918 7.338574 6.660615 4.587235 46 H 5.803039 6.868194 8.444844 6.372280 4.036942 47 H 5.371092 6.958229 8.858629 7.544188 5.157696 48 H 6.700424 8.105703 9.917327 8.081534 5.697116 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986481 4.529725 0.000000 45 H 4.562571 7.194421 6.082958 1.772368 0.000000 46 H 3.490511 6.393073 6.056211 4.762103 4.404145 47 H 4.891495 6.870122 5.981906 4.903612 4.822736 48 H 3.550661 5.128925 4.541802 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563762508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000054 0.000004 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2042 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2599 478. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 0.000000544 0.000000240 2 9 0.000000335 0.000001066 0.000000648 3 9 -0.000000319 0.000000455 -0.000000098 4 8 -0.000000120 -0.000000056 -0.000000143 5 7 0.000000618 -0.000000067 0.000000406 6 7 0.000000793 -0.000000515 0.000000414 7 7 0.000000962 -0.000000467 0.000000461 8 7 -0.000000235 0.000000141 -0.000000508 9 7 -0.000000481 -0.000002050 -0.000001172 10 6 0.000000796 -0.000000813 0.000000315 11 6 0.000000807 -0.000000035 0.000000463 12 6 0.000000437 0.000000089 0.000000335 13 6 0.000000057 0.000000413 0.000000096 14 6 -0.000000246 0.000000412 0.000000255 15 6 -0.000000552 0.000000894 -0.000000042 16 6 -0.000000310 0.000000638 -0.000000107 17 6 -0.000000204 0.000000275 0.000000048 18 6 -0.000000144 -0.000000265 0.000000338 19 6 -0.000000277 -0.000001789 -0.000000854 20 6 -0.000000117 -0.000000590 -0.000000332 21 6 -0.000000112 -0.000000656 -0.000000473 22 6 -0.000000324 -0.000001073 -0.000000558 23 6 -0.000000255 -0.000001382 -0.000000705 24 6 -0.000000436 -0.000001071 -0.000000896 25 6 -0.000000531 -0.000000676 -0.000000570 26 6 0.000000087 0.000000534 0.000000213 27 6 -0.000000216 0.000000425 0.000000103 28 6 -0.000000247 0.000000622 0.000000184 29 6 0.000000039 0.000000957 0.000000297 30 6 0.000000095 0.000001151 0.000000549 31 6 0.000000155 0.000000887 0.000000555 32 1 0.000000916 -0.000001055 0.000000227 33 1 0.000000870 0.000000239 0.000000695 34 1 -0.000000109 -0.000000151 -0.000000082 35 1 0.000000015 0.000000871 0.000000357 36 1 -0.000000028 0.000000122 0.000000069 37 1 0.000000066 -0.000000612 -0.000000171 38 1 -0.000000075 -0.000001288 -0.000000493 39 1 -0.000000546 -0.000001307 -0.000000951 40 1 -0.000000446 -0.000000586 -0.000000592 41 1 -0.000000305 0.000000152 -0.000000148 42 1 -0.000000076 0.000001135 0.000000395 43 1 0.000000219 0.000001427 0.000000709 44 1 0.000000620 0.000000466 0.000000616 45 1 0.000000503 0.000000060 0.000000341 46 1 -0.000000719 0.000000551 -0.000000298 47 1 -0.000000682 0.000001004 -0.000000113 48 1 -0.000000592 0.000000974 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000064 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 DE= -4.82D-11 DEPred=-2.03D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00172 0.00297 0.00322 0.00421 0.00610 Eigenvalues --- 0.00800 0.00955 0.01133 0.01386 0.01631 Eigenvalues --- 0.01805 0.01913 0.02048 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02186 0.02193 Eigenvalues --- 0.02198 0.02210 0.02220 0.02226 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02299 0.02419 Eigenvalues --- 0.02495 0.02509 0.03252 0.04617 0.04683 Eigenvalues --- 0.04924 0.05169 0.05445 0.05556 0.05596 Eigenvalues --- 0.05779 0.05937 0.06678 0.06918 0.07209 Eigenvalues --- 0.07428 0.08554 0.08591 0.09751 0.12711 Eigenvalues --- 0.15018 0.15573 0.15755 0.15877 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16017 0.16057 0.16157 0.16828 0.18263 Eigenvalues --- 0.18937 0.19549 0.20776 0.22018 0.22149 Eigenvalues --- 0.22453 0.22904 0.23291 0.23390 0.23957 Eigenvalues --- 0.24422 0.24666 0.24909 0.24937 0.25037 Eigenvalues --- 0.25137 0.25270 0.25806 0.26011 0.27385 Eigenvalues --- 0.27765 0.29485 0.29827 0.30702 0.31627 Eigenvalues --- 0.32894 0.33876 0.34454 0.34522 0.34560 Eigenvalues --- 0.34675 0.34775 0.34833 0.35328 0.35402 Eigenvalues --- 0.35421 0.35482 0.35486 0.35505 0.35551 Eigenvalues --- 0.35802 0.35877 0.35985 0.36552 0.36963 Eigenvalues --- 0.40228 0.40364 0.40970 0.41886 0.42436 Eigenvalues --- 0.43017 0.44400 0.45518 0.45946 0.46709 Eigenvalues --- 0.46894 0.46965 0.47575 0.47755 0.48104 Eigenvalues --- 0.48149 0.48863 0.49381 0.51781 0.52342 Eigenvalues --- 0.53218 0.54040 0.54935 0.56709 0.59616 Eigenvalues --- 0.62961 0.68314 1.26352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.95245698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72090587D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 -0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 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0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.749233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976756 6.695602 2 9 0 -1.994332 10.815300 2.800160 3 9 0 2.387430 9.359492 -0.035676 4 8 0 1.081007 8.426312 4.480076 5 7 0 1.111723 11.204395 5.090341 6 7 0 2.122923 10.931877 5.939925 7 7 0 2.690449 12.624076 4.552348 8 7 0 -0.489789 7.380854 6.490494 9 7 0 3.765622 4.212183 11.970145 10 6 0 3.042702 11.807996 5.577973 11 6 0 1.467077 12.210270 4.272039 12 6 0 -0.110323 10.433980 5.116346 13 6 0 -0.055213 9.193694 4.184462 14 6 0 -1.352949 8.342997 4.379189 15 6 0 -1.366351 7.119122 3.456264 16 6 0 -1.476125 7.894305 5.808613 17 6 0 -2.183974 7.277376 8.050635 18 6 0 -0.864729 7.031736 7.769229 19 6 0 2.980443 4.692234 11.259920 20 6 0 0.122832 6.437035 8.679358 21 6 0 -0.115425 6.360061 10.059236 22 6 0 0.815440 5.786385 10.908631 23 6 0 2.015157 5.281925 10.387159 24 6 0 2.268669 5.359996 9.011459 25 6 0 1.328012 5.933036 8.170800 26 6 0 0.069226 9.646552 2.735065 27 6 0 1.185624 9.289123 1.978592 28 6 0 1.300299 9.719483 0.666063 29 6 0 0.336646 10.505353 0.054531 30 6 0 -0.781842 10.868899 0.796895 31 6 0 -0.894627 10.438574 2.108512 32 1 0 4.000350 11.863023 6.078376 33 1 0 0.811863 12.606936 3.508978 34 1 0 0.897433 7.979334 5.329613 35 1 0 -2.211484 8.977557 4.142632 36 1 0 -2.733966 7.070051 8.957440 37 1 0 -1.029322 6.766670 10.479629 38 1 0 0.623696 5.733814 11.974870 39 1 0 3.197035 4.969372 8.608659 40 1 0 1.518850 5.987155 7.104866 41 1 0 1.958417 8.674984 2.423761 42 1 0 0.460283 10.822960 -0.974651 43 1 0 -1.568520 11.481838 0.371001 44 1 0 -0.941630 11.084357 4.839492 45 1 0 -0.251107 10.109714 6.148895 46 1 0 -0.485591 6.498871 3.638252 47 1 0 -2.260926 6.517508 3.635838 48 1 0 -1.365840 7.427488 2.407930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916608 0.000000 3 F 8.710064 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441518 3.878647 5.595279 2.844488 0.000000 6 N 5.931751 5.179141 6.184672 3.081332 1.348549 7 N 7.626898 5.318741 5.639086 4.496304 2.190275 8 N 2.553697 5.260954 7.401641 2.757202 4.375469 9 N 9.342771 12.683330 13.135218 9.003731 10.161983 10 C 7.212072 5.837243 6.159351 4.060715 2.081057 11 C 6.590537 4.011698 5.246941 3.809287 1.344500 12 C 4.083912 3.009919 5.825514 2.419677 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874923 2.437470 3.842908 15 C 3.712536 3.806122 5.594978 2.957448 5.049803 16 C 1.734592 4.225109 7.157482 2.930352 4.262577 17 C 1.713029 6.334063 9.519525 4.972830 5.920002 18 C 2.540625 6.346889 8.769922 4.068077 5.337966 19 C 8.183119 11.567535 12.236235 7.969785 9.163190 20 C 3.979654 7.629978 9.466836 4.744395 6.048691 21 C 4.695207 8.722020 10.824422 6.068597 7.047225 22 C 6.069208 9.946463 11.619643 6.954571 7.955823 23 C 6.759193 10.210622 11.198242 6.756732 7.996757 24 C 6.292590 9.301278 9.892458 5.598774 7.132369 25 C 4.977817 7.982371 8.955960 4.460815 6.109274 26 C 5.260947 2.372442 3.624014 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648172 3.654683 28 C 7.588211 4.075509 1.343088 4.033247 4.670627 29 C 7.835509 3.614970 2.350925 4.945901 5.142839 30 C 6.922660 2.342237 3.607737 4.796067 4.704447 31 C 5.602349 1.352646 4.066185 3.684650 3.674674 32 H 7.999574 6.912354 6.800795 4.784151 3.123167 33 H 6.771562 3.403984 5.058940 4.300359 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241017 35 H 2.843641 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244726 10.599357 6.036576 6.843725 37 H 4.419059 8.734810 11.356433 6.572863 7.302184 38 H 6.765841 10.809758 12.669235 7.976879 8.806938 39 H 7.118192 9.739806 9.728985 5.785603 7.456714 40 H 4.922036 7.360974 7.944460 3.609808 5.607464 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595632 5.990264 6.111791 43 H 7.364438 2.554682 4.507690 5.765478 5.434413 44 H 4.146606 2.310725 6.150208 3.359381 2.072098 45 H 3.494410 3.840666 6.765621 2.719067 2.043568 46 H 4.204346 4.648684 5.471302 2.622580 5.177058 47 H 3.462164 4.386394 6.569939 3.940151 5.954599 48 H 4.608854 3.467870 4.877590 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442877 6.431306 0.000000 9 N 9.176944 11.266750 7.627291 0.000000 10 C 1.320828 1.357194 5.736791 9.953836 0.000000 11 C 2.201424 1.321532 5.663403 11.336382 2.085638 12 C 2.431783 3.599852 3.369549 10.035352 3.470243 13 C 3.293510 4.409254 2.965304 10.001555 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925571 3.169135 10.357298 6.776941 16 C 4.711394 6.427229 1.304398 8.888105 5.982472 17 C 6.029911 8.036492 2.305430 7.756008 7.345659 18 C 5.242472 7.366266 1.377543 6.858406 6.548456 19 C 8.244442 10.391810 6.482176 1.162487 9.106177 20 C 5.631027 7.867931 2.461142 5.389728 6.855031 21 C 6.548315 8.799808 3.730695 4.829853 7.728873 22 C 7.271427 9.522185 4.875027 3.508347 8.344843 23 C 7.191068 9.402564 5.085691 2.591201 8.171519 24 C 6.364073 8.533957 4.248320 3.508869 7.346064 25 C 5.531464 7.727835 2.867752 4.830974 6.646658 26 C 4.017569 4.363367 4.421440 11.335008 4.647099 27 C 4.389685 4.473324 5.177428 11.500559 4.769591 28 C 5.473594 5.047018 6.526683 12.813682 5.614688 29 C 6.165272 5.500885 7.201883 13.904810 6.287132 30 C 5.906977 5.407484 6.683474 13.777983 6.194171 31 C 4.901906 4.858140 5.358667 12.559366 5.423563 32 H 2.100222 2.150303 6.357753 9.659368 1.081906 33 H 3.230202 2.148954 6.155945 12.279573 3.145742 34 H 3.254508 5.039114 1.905310 8.155648 4.395738 35 H 5.082982 6.123227 3.320565 10.940958 6.138245 36 H 6.899888 8.926158 3.349440 7.712875 8.199927 37 H 6.920586 9.125709 4.072041 5.633696 8.125428 38 H 8.104819 10.336392 5.833606 3.491000 9.146997 39 H 6.620221 8.677832 4.888204 3.492309 7.481687 40 H 5.115885 7.206713 2.520810 5.645303 6.207714 41 H 4.181392 4.545556 4.920041 10.691868 4.576078 42 H 7.112496 6.226184 8.275211 14.906220 7.111685 43 H 6.703889 6.076774 7.445128 14.691532 6.962924 44 H 3.259706 3.955399 4.079939 10.965000 4.116298 45 H 2.521040 4.186136 2.760495 9.208797 3.749573 46 H 5.635032 6.959952 2.985498 9.629237 6.663195 47 H 6.634276 7.914940 3.468625 10.540137 7.738839 48 H 6.076775 6.932282 4.175760 11.318394 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559922 1.532918 0.000000 16 C 5.445278 2.965569 2.518982 1.503247 2.479215 17 C 7.207039 4.782701 4.811568 3.912246 4.669239 18 C 6.669698 4.379747 4.263793 3.667443 4.342917 19 C 10.375049 8.959017 8.918545 8.913518 9.256427 20 C 7.386589 5.359570 5.275884 4.929713 5.473903 21 C 8.379792 6.405389 6.522735 6.142185 6.763152 22 C 9.259336 7.483833 7.588297 7.339741 7.878717 23 C 9.257271 7.670907 7.619831 7.537241 7.927622 24 C 8.368448 6.824722 6.587683 6.593356 6.867903 25 C 7.390761 5.626455 5.332550 5.231804 5.558169 26 C 3.299837 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582691 2.532715 3.619720 3.661283 28 C 4.385761 4.722857 3.806967 4.766732 4.653828 29 C 4.687429 5.082012 4.350900 5.121834 5.092990 30 C 4.351268 4.392920 3.848364 4.420313 4.634082 31 C 3.660246 3.108411 2.562013 3.123695 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855835 3.585850 4.860540 5.904531 34 H 4.398157 2.662019 1.921868 2.469772 3.061719 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125491 5.740516 5.870851 4.948534 5.668837 37 H 8.625484 6.561900 6.816778 6.309114 7.040275 38 H 10.098979 8.346838 8.551148 8.270993 8.856975 39 H 8.615662 7.279891 6.927880 7.069095 7.210623 40 H 6.837746 5.136407 4.613928 4.607227 4.787278 41 H 4.019427 3.824103 2.724671 3.859929 3.813247 42 H 5.519602 6.130019 5.434766 6.172651 6.057063 43 H 4.996354 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188472 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732619 4.175843 46 H 6.069158 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719450 3.025697 2.501347 3.715869 1.402411 22 C 5.975348 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158086 3.762410 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749116 10.280739 6.755626 27 C 4.868212 7.229870 6.544556 10.511699 7.359633 28 C 6.122550 8.522672 7.897233 11.845924 8.739209 29 C 6.573673 8.983932 8.545518 12.897393 9.538583 30 C 5.869204 8.214727 7.958902 12.719310 9.088073 31 C 4.527934 6.853058 6.606902 11.479758 7.760383 32 H 6.768698 7.947567 7.061820 8.905550 7.158323 33 H 5.721197 7.616160 7.214121 11.288151 8.079311 34 H 2.422901 4.170344 3.155136 7.093130 3.768220 35 H 2.118887 4.261908 4.330378 9.796728 5.699576 36 H 3.489508 1.080635 2.215256 6.603778 2.939274 37 H 4.825928 2.737527 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183357 5.881626 4.632053 2.674491 3.407310 40 H 3.779864 4.033615 2.685885 4.591029 2.151809 41 H 4.884952 7.125617 6.264538 9.746001 6.892770 42 H 7.638021 10.050823 9.622082 13.914802 10.608963 43 H 6.515102 8.776848 8.662131 13.614710 9.866078 44 H 3.376584 5.133027 5.001301 9.872375 6.121703 45 H 2.554309 3.921061 3.532132 8.118779 4.475672 46 H 2.763849 4.791627 4.182423 8.565462 5.078065 47 H 2.689319 4.480374 4.393031 9.430281 5.579056 48 H 3.434345 5.703682 5.399190 10.233743 6.521345 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029856 9.070000 9.021704 7.912347 6.702384 27 C 8.693040 9.599574 9.351458 8.128484 7.044646 28 C 10.075797 10.982466 10.709932 9.465120 8.405892 29 C 10.838909 11.845227 11.698923 10.508757 9.368175 30 C 10.323017 11.429368 11.445988 10.350492 9.120783 31 C 8.969695 10.099965 10.178107 9.135047 7.873457 32 H 7.941627 8.390503 8.112796 7.341053 6.832596 33 H 9.098856 10.063538 10.119935 9.215081 8.157201 34 H 5.100711 5.995097 5.839871 4.721992 3.527757 35 H 6.800806 8.069981 8.397399 7.540822 6.166301 36 H 2.928275 4.248908 5.272158 5.287113 4.290835 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243796 9.035675 8.656314 7.381271 6.398761 42 H 11.916189 12.911453 12.736225 11.525477 10.406900 43 H 11.054682 12.213235 12.312802 11.263148 10.000798 44 H 7.088534 8.245621 8.554965 7.776866 6.541024 45 H 5.419324 6.517958 6.812223 6.091253 4.901668 46 H 6.433143 7.420157 7.299482 6.144456 4.914602 47 H 6.774069 7.930453 8.086525 7.124210 5.812741 48 H 7.825945 8.928220 8.927635 7.816059 6.534592 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616423 5.599631 6.417022 7.180021 7.193864 33 H 3.148701 3.672827 4.081436 4.071324 3.593892 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335394 9.139824 10.509630 11.159135 10.518786 38 H 10.049425 10.624573 12.009681 12.843070 12.381104 39 H 8.133775 8.164791 9.447009 10.583100 10.566907 40 H 5.881136 6.106777 7.445551 8.456888 8.301512 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321365 3.651430 4.732404 5.437925 5.220940 47 H 4.003988 4.723031 5.635116 5.956178 5.402026 48 H 2.662832 3.187473 3.923727 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461399 0.000000 33 H 3.094383 4.161931 0.000000 34 H 4.431121 5.027104 4.973604 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850982 8.752862 8.539071 5.212962 5.205185 37 H 9.142025 8.404846 9.278397 5.630773 6.814915 38 H 11.035628 9.150826 10.906261 7.019738 8.938907 39 H 9.428986 7.387155 9.488317 5.010008 8.078553 40 H 7.113618 6.460445 7.566488 2.739792 5.624298 41 H 3.368901 5.262062 4.237042 3.170740 4.520414 42 H 3.389606 7.959836 4.838295 6.929723 6.060564 43 H 2.135762 7.983216 4.096213 6.552580 4.572748 44 H 2.806688 5.154058 2.676424 3.641915 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024888 46 H 4.246018 7.406213 6.245682 2.639172 3.062187 47 H 4.424280 8.587439 6.821969 3.870535 2.512196 48 H 3.062406 7.870333 5.725502 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305408 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301688 4.959123 4.305557 0.000000 40 H 4.763521 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801435 10.082442 7.315647 5.415754 42 H 11.087560 12.242260 13.914603 11.558292 9.475451 43 H 9.723635 11.167270 13.133749 11.531771 9.223250 44 H 6.023672 7.103609 9.054953 8.290248 6.096504 45 H 4.826184 5.526012 7.338648 6.660573 4.587169 46 H 5.803034 6.868173 8.444822 6.372287 4.036960 47 H 5.371082 6.958190 8.858593 7.544204 5.157726 48 H 6.700419 8.105692 9.917314 8.081534 5.697122 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490505 6.393066 6.056206 4.762104 4.404145 47 H 4.891492 6.870117 5.981903 4.903616 4.822735 48 H 3.550659 5.128919 4.541797 4.411932 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562566108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000058 -0.000006 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2360 1273. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000219 0.000000661 0.000000245 2 9 0.000000332 0.000001083 0.000000631 3 9 -0.000000341 0.000000470 -0.000000064 4 8 -0.000000096 0.000000022 -0.000000243 5 7 0.000000648 -0.000000125 0.000000325 6 7 0.000000642 -0.000000511 0.000000306 7 7 0.000000936 -0.000000422 0.000000441 8 7 -0.000000206 0.000000023 0.000000051 9 7 -0.000000463 -0.000002050 -0.000001150 10 6 0.000000858 -0.000000779 0.000000275 11 6 0.000000853 -0.000000078 0.000000706 12 6 0.000000543 0.000000076 0.000000374 13 6 0.000000069 0.000000432 0.000000182 14 6 -0.000000108 0.000000688 0.000000126 15 6 -0.000000581 0.000000743 -0.000000083 16 6 -0.000000030 0.000000241 0.000000175 17 6 0.000000045 0.000000214 -0.000000100 18 6 -0.000000165 -0.000000132 -0.000000266 19 6 -0.000000376 -0.000001758 -0.000000949 20 6 -0.000000259 -0.000000453 -0.000000386 21 6 -0.000000075 -0.000000764 -0.000000313 22 6 0.000000060 -0.000001155 -0.000000581 23 6 -0.000000491 -0.000001237 -0.000000803 24 6 -0.000000515 -0.000001179 -0.000000700 25 6 -0.000000252 -0.000000812 -0.000000537 26 6 -0.000000019 0.000000556 0.000000251 27 6 -0.000000096 0.000000393 -0.000000005 28 6 -0.000000206 0.000000612 0.000000144 29 6 -0.000000072 0.000001001 0.000000367 30 6 0.000000151 0.000001114 0.000000539 31 6 0.000000086 0.000000987 0.000000427 32 1 0.000000941 -0.000001049 0.000000226 33 1 0.000000851 0.000000236 0.000000704 34 1 -0.000000242 -0.000000144 -0.000000035 35 1 -0.000000019 0.000000934 0.000000336 36 1 0.000000015 0.000000176 0.000000070 37 1 0.000000044 -0.000000514 -0.000000182 38 1 -0.000000033 -0.000001242 -0.000000568 39 1 -0.000000632 -0.000001306 -0.000000910 40 1 -0.000000523 -0.000000616 -0.000000586 41 1 -0.000000258 0.000000124 -0.000000135 42 1 -0.000000063 0.000001127 0.000000414 43 1 0.000000253 0.000001403 0.000000745 44 1 0.000000598 0.000000438 0.000000557 45 1 0.000000465 0.000000039 0.000000380 46 1 -0.000000710 0.000000546 -0.000000279 47 1 -0.000000734 0.000000980 -0.000000100 48 1 -0.000000603 0.000001006 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000045 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= -4.09D-12 DEPred=-2.75D-11 R= 1.49D-01 Trust test= 1.49D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00292 0.00321 0.00418 0.00596 Eigenvalues --- 0.00803 0.00959 0.01145 0.01378 0.01632 Eigenvalues --- 0.01804 0.01915 0.02050 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02187 0.02193 Eigenvalues --- 0.02197 0.02210 0.02220 0.02226 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02298 0.02419 Eigenvalues --- 0.02495 0.02511 0.03254 0.04624 0.04682 Eigenvalues --- 0.04953 0.05173 0.05446 0.05554 0.05595 Eigenvalues --- 0.05814 0.05942 0.06681 0.06916 0.07212 Eigenvalues --- 0.07430 0.08568 0.08594 0.09760 0.12707 Eigenvalues --- 0.14964 0.15581 0.15757 0.15884 0.15957 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16017 0.16059 0.16159 0.16812 0.18326 Eigenvalues --- 0.18964 0.19560 0.20770 0.22023 0.22179 Eigenvalues --- 0.22458 0.22908 0.23288 0.23389 0.23951 Eigenvalues --- 0.24449 0.24669 0.24905 0.24928 0.25036 Eigenvalues --- 0.25128 0.25255 0.25802 0.26034 0.27348 Eigenvalues --- 0.27752 0.29473 0.29816 0.30714 0.31596 Eigenvalues --- 0.32869 0.33872 0.34457 0.34519 0.34557 Eigenvalues --- 0.34679 0.34778 0.34831 0.35329 0.35400 Eigenvalues --- 0.35421 0.35481 0.35487 0.35506 0.35552 Eigenvalues --- 0.35798 0.35876 0.35984 0.36551 0.36942 Eigenvalues --- 0.40237 0.40376 0.40974 0.41895 0.42438 Eigenvalues --- 0.42994 0.44424 0.45519 0.45979 0.46704 Eigenvalues --- 0.46882 0.46967 0.47573 0.47754 0.48105 Eigenvalues --- 0.48161 0.48861 0.49473 0.51797 0.52342 Eigenvalues --- 0.53206 0.54034 0.54879 0.56665 0.59604 Eigenvalues --- 0.62921 0.68319 1.26360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.23613801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76571243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91704 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 -0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 -0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 -0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 -0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D11 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D12 -3.10857 0.00000 0.00000 -0.00000 -0.00000 -3.10857 D13 0.04390 0.00000 0.00000 -0.00000 -0.00000 0.04390 D14 -1.56030 0.00000 0.00000 0.00001 0.00001 -1.56029 D15 2.57733 0.00000 0.00000 0.00001 0.00001 2.57734 D16 0.53724 0.00000 0.00000 0.00001 0.00001 0.53725 D17 1.54140 0.00000 0.00000 0.00001 0.00001 1.54141 D18 -0.60416 0.00000 0.00000 0.00001 0.00001 -0.60415 D19 -2.64425 0.00000 0.00000 0.00001 0.00001 -2.64424 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D23 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D24 0.00253 -0.00000 0.00000 -0.00000 -0.00000 0.00253 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D26 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D27 -3.12468 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01365 -0.00000 0.00000 0.00000 0.00000 0.01365 D29 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D30 0.92798 0.00000 0.00000 0.00000 0.00000 0.92798 D31 3.04409 -0.00000 0.00000 0.00000 0.00000 3.04409 D32 -1.12551 0.00000 0.00000 0.00000 0.00000 -1.12550 D33 3.05624 0.00000 0.00000 0.00000 0.00000 3.05624 D34 -1.11084 -0.00000 0.00000 0.00000 0.00000 -1.11084 D35 1.00275 0.00000 0.00000 0.00000 0.00000 1.00276 D36 -1.13863 0.00000 0.00000 0.00000 0.00000 -1.13863 D37 0.97747 -0.00000 0.00000 0.00000 0.00000 0.97748 D38 3.09107 -0.00000 0.00000 0.00000 0.00000 3.09107 D39 -1.05447 -0.00000 0.00000 0.00000 0.00000 -1.05447 D40 1.07383 0.00000 0.00000 0.00000 0.00000 1.07383 D41 3.13822 -0.00000 0.00000 0.00000 0.00000 3.13822 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03646 0.00000 0.00000 0.00000 0.00000 -1.03645 D44 1.02793 0.00000 0.00000 0.00000 0.00000 1.02793 D45 1.01223 0.00000 0.00000 0.00000 0.00000 1.01223 D46 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D47 -1.07827 -0.00000 0.00000 0.00000 0.00000 -1.07826 D48 -0.01180 -0.00000 0.00000 -0.00000 -0.00000 -0.01180 D49 -3.13816 -0.00000 0.00000 -0.00000 -0.00000 -3.13816 D50 2.06941 0.00000 0.00000 -0.00000 -0.00000 2.06941 D51 -1.05695 0.00000 0.00000 -0.00000 -0.00000 -1.05695 D52 -2.11145 -0.00000 0.00000 -0.00000 -0.00000 -2.11145 D53 1.04538 -0.00000 0.00000 -0.00000 -0.00000 1.04538 D54 1.00736 -0.00000 0.00000 0.00000 0.00000 1.00736 D55 3.10232 -0.00000 0.00000 0.00000 0.00000 3.10232 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13030 0.00000 0.00000 0.00000 0.00000 -1.13030 D58 0.96465 0.00000 0.00000 0.00000 0.00000 0.96465 D59 3.05525 0.00000 0.00000 0.00000 0.00000 3.05525 D60 3.08705 -0.00000 0.00000 0.00000 0.00000 3.08705 D61 -1.10118 -0.00000 0.00000 0.00000 0.00000 -1.10118 D62 0.98942 -0.00000 0.00000 0.00000 0.00000 0.98942 D63 2.36326 -0.00000 0.00000 -0.00000 -0.00000 2.36325 D64 -0.80571 -0.00000 0.00000 0.00000 0.00000 -0.80571 D65 -1.77092 -0.00000 0.00000 -0.00000 -0.00000 -1.77092 D66 1.34330 0.00000 0.00000 0.00000 0.00000 1.34330 D67 0.30253 -0.00000 0.00000 -0.00000 -0.00000 0.30252 D68 -2.86644 0.00000 0.00000 0.00000 0.00000 -2.86644 D69 -0.01275 0.00000 0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13951 0.00000 0.00000 -0.00000 -0.00000 -3.13951 D71 3.10473 0.00000 0.00000 -0.00000 -0.00000 3.10473 D72 -0.02204 -0.00000 0.00000 -0.00000 -0.00000 -0.02204 D73 2.87564 -0.00000 0.00000 -0.00004 -0.00004 2.87560 D74 -0.26701 -0.00000 0.00000 -0.00004 -0.00004 -0.26705 D75 -0.28154 -0.00000 0.00000 -0.00004 -0.00004 -0.28157 D76 2.85900 -0.00000 0.00000 -0.00004 -0.00004 2.85896 D77 3.13083 0.00000 0.00000 -0.00000 -0.00000 3.13082 D78 -0.02897 -0.00000 0.00000 -0.00000 -0.00000 -0.02898 D79 -0.00973 0.00000 0.00000 -0.00000 -0.00000 -0.00973 D80 3.11366 -0.00000 0.00000 -0.00000 -0.00000 3.11366 D81 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D82 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D83 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D84 3.13959 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0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.125543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976746 6.695595 2 9 0 -1.994332 10.815297 2.800161 3 9 0 2.387438 9.359509 -0.035672 4 8 0 1.081008 8.426307 4.480074 5 7 0 1.111717 11.204391 5.090346 6 7 0 2.122924 10.931870 5.939920 7 7 0 2.690431 12.624088 4.552360 8 7 0 -0.489788 7.380845 6.490489 9 7 0 3.765620 4.212189 11.970150 10 6 0 3.042696 11.807997 5.577973 11 6 0 1.467060 12.210280 4.272054 12 6 0 -0.110325 10.433971 5.116349 13 6 0 -0.055212 9.193688 4.184460 14 6 0 -1.352947 8.342989 4.379183 15 6 0 -1.366347 7.119117 3.456255 16 6 0 -1.476125 7.894294 5.808607 17 6 0 -2.183972 7.277371 8.050629 18 6 0 -0.864728 7.031731 7.769224 19 6 0 2.980442 4.692239 11.259923 20 6 0 0.122833 6.437034 8.679355 21 6 0 -0.115405 6.360105 10.059239 22 6 0 0.815459 5.786431 10.908636 23 6 0 2.015156 5.281928 10.387160 24 6 0 2.268650 5.359954 9.011454 25 6 0 1.327994 5.932993 8.170793 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289129 1.978593 28 6 0 1.300305 9.719494 0.666066 29 6 0 0.336652 10.505365 0.054535 30 6 0 -0.781839 10.868905 0.796899 31 6 0 -0.894625 10.438575 2.108514 32 1 0 4.000347 11.863024 6.078370 33 1 0 0.811838 12.606951 3.509003 34 1 0 0.897433 7.979327 5.329610 35 1 0 -2.211482 8.977549 4.142627 36 1 0 -2.733963 7.070046 8.957436 37 1 0 -1.029286 6.766750 10.479633 38 1 0 0.623731 5.733896 11.974879 39 1 0 3.197001 4.969297 8.608651 40 1 0 1.518817 5.987078 7.104855 41 1 0 1.958422 8.674989 2.423761 42 1 0 0.460291 10.822976 -0.974645 43 1 0 -1.568516 11.481845 0.371006 44 1 0 -0.941634 11.084346 4.839497 45 1 0 -0.251108 10.109701 6.148898 46 1 0 -0.485587 6.498865 3.638243 47 1 0 -2.260922 6.517501 3.635826 48 1 0 -1.365834 7.427485 2.407922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441513 3.878644 5.595276 2.844491 0.000000 6 N 5.931752 5.179138 6.184658 3.081329 1.348549 7 N 7.626893 5.318734 5.639089 4.496314 2.190276 8 N 2.553697 5.260953 7.401643 2.757201 4.375468 9 N 9.342770 12.683327 13.135222 9.003731 10.161978 10 C 7.212071 5.837238 6.159340 4.060718 2.081057 11 C 6.590530 4.011693 5.246951 3.809299 1.344500 12 C 4.083906 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002831 5.874925 2.437470 3.842908 15 C 3.712539 3.806123 5.594982 2.957448 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972828 5.919995 18 C 2.540625 6.346886 8.769923 4.068076 5.337960 19 C 8.183118 11.567531 12.236239 7.969784 9.163184 20 C 3.979654 7.629974 9.466837 4.744393 6.048684 21 C 4.695208 8.722002 10.824411 6.068581 7.047187 22 C 6.069209 9.946446 11.619634 6.954558 7.955788 23 C 6.759192 10.210618 11.198245 6.756731 7.996751 24 C 6.292589 9.301288 9.892475 5.598788 7.132393 25 C 4.977815 7.982382 8.955976 4.460832 6.109302 26 C 5.260946 2.372442 3.624015 2.357488 3.010148 27 C 6.418413 3.621645 2.346607 2.648172 3.654682 28 C 7.588211 4.075509 1.343088 4.033247 4.670625 29 C 7.835509 3.614969 2.350925 4.945901 5.142835 30 C 6.922659 2.342237 3.607737 4.796067 4.704444 31 C 5.602347 1.352646 4.066185 3.684650 3.674671 32 H 7.999576 6.912348 6.800778 4.784152 3.123167 33 H 6.771551 3.403978 5.058964 4.300374 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241019 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036574 6.843716 37 H 4.419060 8.734778 11.356410 6.572837 7.302121 38 H 6.765843 10.809734 12.669218 7.976859 8.806887 39 H 7.118190 9.739826 9.729013 5.785628 7.456761 40 H 4.922033 7.360999 7.944490 3.609846 5.607525 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990265 6.111787 43 H 7.364436 2.554682 4.507690 5.765478 5.434409 44 H 4.146597 2.310725 6.150208 3.359381 2.072097 45 H 3.494406 3.840668 6.765620 2.719066 2.043569 46 H 4.204348 4.648685 5.471308 2.622580 5.177061 47 H 3.462168 4.386395 6.569944 3.940151 5.954601 48 H 4.608857 3.467871 4.877594 3.358347 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442878 6.431309 0.000000 9 N 9.176940 11.266751 7.627291 0.000000 10 C 1.320828 1.357194 5.736794 9.953836 0.000000 11 C 2.201424 1.321532 5.663404 11.336380 2.085638 12 C 2.431784 3.599852 3.369545 10.035343 3.470243 13 C 3.293507 4.409257 2.965303 10.001553 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734169 6.925577 3.169137 10.357303 6.776942 16 C 4.711397 6.427231 1.304398 8.888105 5.982475 17 C 6.029909 8.036485 2.305430 7.756006 7.345656 18 C 5.242470 7.366263 1.377543 6.858405 6.548455 19 C 8.244438 10.391811 6.482176 1.162487 9.106176 20 C 5.631022 7.867928 2.461142 5.389728 6.855029 21 C 6.548277 8.799768 3.730691 4.829853 7.728834 22 C 7.271392 9.522149 4.875024 3.508347 8.344808 23 C 7.191064 9.402564 5.085690 2.591201 8.171518 24 C 6.364103 8.533995 4.248323 3.508869 7.346101 25 C 5.531498 7.727874 2.867757 4.830973 6.646698 26 C 4.017561 4.363369 4.421439 11.335007 4.647093 27 C 4.389673 4.473328 5.177429 11.500560 4.769584 28 C 5.473581 5.047019 6.526684 12.813684 5.614677 29 C 6.165260 5.500882 7.201883 13.904811 6.287121 30 C 5.906968 5.407478 6.683474 13.777982 6.194161 31 C 4.901899 4.858136 5.358666 12.559364 5.423556 32 H 2.100222 2.150303 6.357757 9.659370 1.081906 33 H 3.230202 2.148954 6.155946 12.279571 3.145742 34 H 3.254507 5.039124 1.905309 8.155648 4.395743 35 H 5.082982 6.123225 3.320565 10.940957 6.138244 36 H 6.899886 8.926149 3.349440 7.712871 8.199923 37 H 6.920523 9.125638 4.072032 5.633697 8.125361 38 H 8.104766 10.336333 5.833602 3.490999 9.146940 39 H 6.620275 8.677900 4.888209 3.492308 7.481754 40 H 5.115953 7.206789 2.520819 5.645303 6.207791 41 H 4.181381 4.545564 4.920042 10.691870 4.576072 42 H 7.112483 6.226180 8.275212 14.906221 7.111672 43 H 6.703880 6.076766 7.445128 14.691530 6.962913 44 H 3.259708 3.955396 4.079933 10.964989 4.116297 45 H 2.521044 4.186136 2.760490 9.208785 3.749575 46 H 5.635031 6.959961 2.985500 9.629243 6.663198 47 H 6.634275 7.914945 3.468628 10.540144 7.738841 48 H 6.076772 6.932286 4.175761 11.318399 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207028 4.782692 4.811565 3.912246 4.669243 18 C 6.669693 4.379738 4.263790 3.667442 4.342920 19 C 10.375046 8.959008 8.918543 8.913519 9.256432 20 C 7.386584 5.359560 5.275881 4.929713 5.473908 21 C 8.379753 6.405355 6.522717 6.142180 6.763161 22 C 9.259300 7.483803 7.588281 7.339737 7.878725 23 C 9.257267 7.670898 7.619828 7.537241 7.927627 24 C 8.368478 6.824736 6.587695 6.593361 6.867903 25 C 7.390794 5.626472 5.332564 5.231809 5.558168 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724552 3.582690 2.532715 3.619721 3.661287 28 C 4.385769 4.722856 3.806967 4.766733 4.653832 29 C 4.687432 5.082012 4.350900 5.121835 5.092993 30 C 4.351268 4.392920 3.848365 4.420314 4.634085 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211507 6.628396 7.627683 33 H 1.081162 2.855834 3.585858 4.860543 5.904540 34 H 4.398166 2.662017 1.921867 2.469772 3.061719 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125478 5.740507 5.870848 4.948534 5.668842 37 H 8.625416 6.561846 6.816748 6.309103 7.040285 38 H 10.098924 8.346795 8.551126 8.270987 8.856986 39 H 8.615719 7.279921 6.927903 7.069104 7.210621 40 H 6.837812 5.136450 4.613959 4.607237 4.787271 41 H 4.019440 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434767 6.172652 6.057067 43 H 4.996350 5.073721 4.697679 5.095525 5.347246 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732619 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170117 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715869 1.402411 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511700 7.359633 28 C 6.122551 8.522671 7.897233 11.845926 8.739209 29 C 6.573674 8.983931 8.545517 12.897394 9.538582 30 C 5.869204 8.214725 7.958900 12.719309 9.088071 31 C 4.527934 6.853055 6.606899 11.479756 7.760380 32 H 6.768702 7.947567 7.061822 8.905552 7.158324 33 H 5.721196 7.616146 7.214114 11.288147 8.079304 34 H 2.422901 4.170342 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796727 5.699575 36 H 3.489508 1.080635 2.215255 6.603774 2.939271 37 H 4.825921 2.737534 2.728299 4.581524 2.162659 38 H 6.862917 5.066088 4.646227 2.674003 3.406726 39 H 6.183362 5.881621 4.632053 2.674490 3.407309 40 H 3.779869 4.033608 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746003 6.892771 42 H 7.638022 10.050822 9.622082 13.914803 10.608962 43 H 6.515102 8.776845 8.662128 13.614709 9.866076 44 H 3.376579 5.133014 5.001290 9.872364 6.121692 45 H 2.554308 3.921051 3.532122 8.118768 4.475660 46 H 2.763849 4.791632 4.182427 8.565468 5.078071 47 H 2.689320 4.480381 4.393036 9.430288 5.579064 48 H 3.434345 5.703685 5.399193 10.233748 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029840 9.069986 9.021703 7.912360 6.702398 27 C 8.693026 9.599562 9.351459 8.128499 7.044661 28 C 10.075784 10.982454 10.709933 9.465135 8.405907 29 C 10.838894 11.845214 11.698923 10.508771 9.368190 30 C 10.323001 11.429354 11.445986 10.350505 9.120797 31 C 8.969678 10.099950 10.178105 9.135058 7.873470 32 H 7.941590 8.390468 8.112797 7.341095 6.832639 33 H 9.098816 10.063503 10.119930 9.215109 8.157231 34 H 5.100697 5.995085 5.839870 4.722005 3.527773 35 H 6.800798 8.069975 8.397398 7.540827 6.166307 36 H 2.928281 4.248911 5.272154 5.287104 4.290826 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243784 9.035665 8.656316 7.381287 6.398778 42 H 11.916175 12.911441 12.736225 11.525491 10.406915 43 H 11.054665 12.213220 12.312799 11.263159 10.000810 44 H 7.088499 8.245589 8.554953 7.776877 6.541038 45 H 5.419285 6.517925 6.812211 6.091265 4.901684 46 H 6.433154 7.420168 7.299488 6.144456 4.914600 47 H 6.774087 7.930470 8.086532 7.124207 5.812736 48 H 7.825952 8.928227 8.927639 7.816060 6.534592 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616415 5.599620 6.417007 7.180006 7.193852 33 H 3.148715 3.672848 4.081457 4.071340 3.593900 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335366 9.139799 10.509605 11.159108 10.518757 38 H 10.049403 10.624554 12.009663 12.843050 12.381082 39 H 8.133799 8.164817 9.447036 10.583126 10.566930 40 H 5.881166 6.106809 7.445581 8.456916 8.301540 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651434 4.732409 5.437930 5.220943 47 H 4.003989 4.723035 5.635119 5.956181 5.402029 48 H 2.662834 3.187476 3.923731 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461390 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027108 4.973615 0.000000 35 H 2.829544 7.117576 4.765973 3.474296 0.000000 36 H 7.850980 8.752861 8.539054 5.212960 5.205184 37 H 9.141995 8.404780 9.278328 5.630749 6.814901 38 H 11.035605 9.150768 10.906206 7.019721 8.938899 39 H 9.429008 7.387229 9.488371 5.010030 8.078562 40 H 7.113645 6.460526 7.566551 2.739830 5.624309 41 H 3.368901 5.262052 4.237066 3.170741 4.520414 42 H 3.389606 7.959819 4.838310 6.929723 6.060564 43 H 2.135761 7.983204 4.096215 6.552579 4.572748 44 H 2.806688 5.154059 2.676417 3.641912 2.556704 45 H 4.104506 4.599346 3.786180 2.555166 3.024890 46 H 4.246021 7.406214 6.245696 2.639172 3.062187 47 H 4.424282 8.587440 6.821975 3.870536 2.512196 48 H 3.062408 7.870330 5.725513 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305428 0.000000 38 H 4.707905 2.456626 0.000000 39 H 6.301677 4.959124 4.305556 0.000000 40 H 4.763509 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801412 10.082425 7.315675 5.415788 42 H 11.087559 12.242234 13.914583 11.558318 9.475479 43 H 9.723632 11.167240 13.133726 11.531793 9.223276 44 H 6.023659 7.103552 9.054908 8.290274 6.096541 45 H 4.826174 5.525953 7.338602 6.660600 4.587211 46 H 5.803038 6.868187 8.444836 6.372283 4.036949 47 H 5.371090 6.958215 8.858616 7.544193 5.157707 48 H 6.700423 8.105699 9.917322 8.081534 5.697119 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529724 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762103 4.404145 47 H 4.891495 6.870121 5.981905 4.903613 4.822736 48 H 3.550662 5.128923 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562835859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000036 0.000004 -0.000009 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2267 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2414 589. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000103 0.000000578 0.000000280 2 9 0.000000310 0.000001083 0.000000659 3 9 -0.000000338 0.000000458 -0.000000075 4 8 -0.000000112 -0.000000057 -0.000000091 5 7 0.000000617 -0.000000163 0.000000454 6 7 0.000000707 -0.000000508 0.000000265 7 7 0.000001041 -0.000000460 0.000000535 8 7 -0.000000221 0.000000037 -0.000000321 9 7 -0.000000472 -0.000002051 -0.000001161 10 6 0.000000847 -0.000000736 0.000000320 11 6 0.000000784 -0.000000092 0.000000497 12 6 0.000000445 0.000000204 0.000000372 13 6 0.000000042 0.000000354 0.000000125 14 6 -0.000000219 0.000000525 0.000000140 15 6 -0.000000550 0.000000862 -0.000000061 16 6 -0.000000094 0.000000528 0.000000050 17 6 -0.000000165 0.000000192 0.000000092 18 6 -0.000000129 -0.000000093 -0.000000007 19 6 -0.000000313 -0.000001776 -0.000000890 20 6 -0.000000155 -0.000000595 -0.000000318 21 6 -0.000000124 -0.000000667 -0.000000442 22 6 -0.000000299 -0.000001081 -0.000000520 23 6 -0.000000256 -0.000001376 -0.000000703 24 6 -0.000000418 -0.000001098 -0.000000881 25 6 -0.000000531 -0.000000674 -0.000000607 26 6 0.000000036 0.000000552 0.000000220 27 6 -0.000000197 0.000000416 0.000000086 28 6 -0.000000219 0.000000630 0.000000141 29 6 0.000000001 0.000000962 0.000000338 30 6 0.000000120 0.000001141 0.000000535 31 6 0.000000175 0.000000890 0.000000512 32 1 0.000000913 -0.000001062 0.000000219 33 1 0.000000844 0.000000245 0.000000664 34 1 -0.000000107 -0.000000145 -0.000000137 35 1 -0.000000021 0.000000887 0.000000347 36 1 -0.000000021 0.000000142 0.000000039 37 1 0.000000084 -0.000000593 -0.000000175 38 1 -0.000000060 -0.000001271 -0.000000498 39 1 -0.000000552 -0.000001317 -0.000000948 40 1 -0.000000464 -0.000000593 -0.000000567 41 1 -0.000000287 0.000000135 -0.000000143 42 1 -0.000000072 0.000001133 0.000000402 43 1 0.000000228 0.000001423 0.000000720 44 1 0.000000602 0.000000455 0.000000612 45 1 0.000000495 0.000000035 0.000000337 46 1 -0.000000713 0.000000547 -0.000000285 47 1 -0.000000692 0.000001011 -0.000000098 48 1 -0.000000594 0.000000986 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000038 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 DE= -1.46D-11 DEPred=-1.13D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00296 0.00322 0.00420 0.00608 Eigenvalues --- 0.00801 0.00956 0.01133 0.01386 0.01632 Eigenvalues --- 0.01805 0.01915 0.02048 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02186 0.02193 Eigenvalues --- 0.02198 0.02211 0.02220 0.02226 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02297 0.02418 Eigenvalues --- 0.02495 0.02509 0.03252 0.04621 0.04682 Eigenvalues --- 0.04930 0.05169 0.05449 0.05555 0.05595 Eigenvalues --- 0.05787 0.05938 0.06685 0.06916 0.07209 Eigenvalues --- 0.07436 0.08558 0.08594 0.09759 0.12715 Eigenvalues --- 0.15010 0.15583 0.15757 0.15870 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16017 0.16060 0.16163 0.16828 0.18257 Eigenvalues --- 0.18943 0.19509 0.20770 0.22018 0.22143 Eigenvalues --- 0.22424 0.22909 0.23288 0.23388 0.23955 Eigenvalues --- 0.24425 0.24668 0.24908 0.24923 0.25034 Eigenvalues --- 0.25130 0.25249 0.25804 0.26003 0.27362 Eigenvalues --- 0.27755 0.29484 0.29827 0.30730 0.31598 Eigenvalues --- 0.32887 0.33867 0.34455 0.34517 0.34558 Eigenvalues --- 0.34674 0.34776 0.34828 0.35328 0.35403 Eigenvalues --- 0.35421 0.35481 0.35487 0.35502 0.35559 Eigenvalues --- 0.35795 0.35882 0.35983 0.36555 0.36924 Eigenvalues --- 0.40235 0.40376 0.40991 0.41907 0.42438 Eigenvalues --- 0.43015 0.44419 0.45520 0.45960 0.46708 Eigenvalues --- 0.46893 0.46965 0.47576 0.47756 0.48105 Eigenvalues --- 0.48185 0.48901 0.49408 0.51732 0.52311 Eigenvalues --- 0.53200 0.54033 0.54846 0.56655 0.59622 Eigenvalues --- 0.62953 0.68298 1.26353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.50965137D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74140835D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00001 -0.00001 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 -0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 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D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000023 0.000004 NO Predicted change in Energy=-9.552902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976751 6.695600 2 9 0 -1.994332 10.815301 2.800160 3 9 0 2.387430 9.359494 -0.035676 4 8 0 1.081006 8.426311 4.480075 5 7 0 1.111723 11.204393 5.090343 6 7 0 2.122923 10.931874 5.939926 7 7 0 2.690450 12.624073 4.552351 8 7 0 -0.489789 7.380854 6.490493 9 7 0 3.765623 4.212189 11.970147 10 6 0 3.042703 11.807992 5.577974 11 6 0 1.467077 12.210269 4.272041 12 6 0 -0.110323 10.433979 5.116346 13 6 0 -0.055213 9.193693 4.184461 14 6 0 -1.352949 8.342996 4.379188 15 6 0 -1.366353 7.119122 3.456262 16 6 0 -1.476126 7.894303 5.808612 17 6 0 -2.183974 7.277373 8.050633 18 6 0 -0.864730 7.031735 7.769228 19 6 0 2.980444 4.692238 11.259921 20 6 0 0.122832 6.437035 8.679357 21 6 0 -0.115423 6.360065 10.059236 22 6 0 0.815441 5.786390 10.908632 23 6 0 2.015157 5.281928 10.387159 24 6 0 2.268669 5.359995 9.011459 25 6 0 1.328011 5.933034 8.170799 26 6 0 0.069226 9.646552 2.735065 27 6 0 1.185624 9.289124 1.978592 28 6 0 1.300299 9.719484 0.666063 29 6 0 0.336646 10.505355 0.054531 30 6 0 -0.781842 10.868901 0.796896 31 6 0 -0.894627 10.438575 2.108512 32 1 0 4.000351 11.863018 6.078377 33 1 0 0.811863 12.606936 3.508981 34 1 0 0.897432 7.979333 5.329613 35 1 0 -2.211484 8.977557 4.142632 36 1 0 -2.733966 7.070047 8.957438 37 1 0 -1.029320 6.766677 10.479629 38 1 0 0.623699 5.733823 11.974870 39 1 0 3.197033 4.969369 8.608659 40 1 0 1.518848 5.987149 7.104865 41 1 0 1.958417 8.674984 2.423761 42 1 0 0.460284 10.822963 -0.974650 43 1 0 -1.568519 11.481840 0.371002 44 1 0 -0.941629 11.084356 4.839492 45 1 0 -0.251108 10.109712 6.148896 46 1 0 -0.485592 6.498871 3.638249 47 1 0 -2.260928 6.517508 3.635835 48 1 0 -1.365841 7.427489 2.407929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441519 3.878648 5.595279 2.844488 0.000000 6 N 5.931752 5.179142 6.184671 3.081331 1.348549 7 N 7.626900 5.318742 5.639085 4.496303 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375467 9 N 9.342771 12.683329 13.135218 9.003730 10.161979 10 C 7.212073 5.837243 6.159350 4.060715 2.081057 11 C 6.590539 4.011699 5.246941 3.809288 1.344500 12 C 4.083913 3.009919 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874923 2.437470 3.842908 15 C 3.712535 3.806122 5.594978 2.957448 5.049803 16 C 1.734592 4.225109 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972830 5.920002 18 C 2.540625 6.346889 8.769922 4.068077 5.337964 19 C 8.183119 11.567534 12.236235 7.969784 9.163185 20 C 3.979654 7.629977 9.466835 4.744395 6.048688 21 C 4.695207 8.722018 10.824421 6.068595 7.047219 22 C 6.069208 9.946461 11.619642 6.954569 7.955817 23 C 6.759193 10.210621 11.198242 6.756731 7.996753 24 C 6.292590 9.301278 9.892459 5.598774 7.132367 25 C 4.977817 7.982372 8.955961 4.460816 6.109273 26 C 5.260948 2.372442 3.624014 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648171 3.654683 28 C 7.588211 4.075509 1.343088 4.033246 4.670627 29 C 7.835509 3.614970 2.350925 4.945901 5.142839 30 C 6.922661 2.342237 3.607737 4.796067 4.704448 31 C 5.602350 1.352646 4.066185 3.684650 3.674674 32 H 7.999575 6.912354 6.800793 4.784151 3.123167 33 H 6.771564 3.403985 5.058941 4.300359 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241016 35 H 2.843641 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244726 10.599357 6.036576 6.843725 37 H 4.419059 8.734806 11.356431 6.572861 7.302177 38 H 6.765842 10.809756 12.669233 7.976877 8.806930 39 H 7.118192 9.739807 9.728986 5.785604 7.456714 40 H 4.922036 7.360976 7.944462 3.609811 5.607466 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111791 43 H 7.364439 2.554682 4.507690 5.765478 5.434414 44 H 4.146608 2.310725 6.150207 3.359381 2.072098 45 H 3.494411 3.840666 6.765621 2.719067 2.043568 46 H 4.204345 4.648684 5.471302 2.622580 5.177058 47 H 3.462162 4.386394 6.569940 3.940151 5.954599 48 H 4.608853 3.467869 4.877591 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442875 6.431304 0.000000 9 N 9.176938 11.266743 7.627291 0.000000 10 C 1.320828 1.357194 5.736789 9.953829 0.000000 11 C 2.201424 1.321532 5.663401 11.336377 2.085638 12 C 2.431783 3.599852 3.369547 10.035348 3.470243 13 C 3.293510 4.409254 2.965304 10.001554 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925572 3.169137 10.357300 6.776941 16 C 4.711394 6.427229 1.304398 8.888105 5.982471 17 C 6.029911 8.036492 2.305430 7.756008 7.345659 18 C 5.242471 7.366264 1.377543 6.858406 6.548454 19 C 8.244437 10.391804 6.482176 1.162487 9.106170 20 C 5.631023 7.867928 2.461142 5.389728 6.855027 21 C 6.548308 8.799802 3.730694 4.829853 7.728866 22 C 7.271420 9.522178 4.875027 3.508347 8.344836 23 C 7.191063 9.402559 5.085691 2.591201 8.171513 24 C 6.364070 8.533955 4.248320 3.508870 7.346061 25 C 5.531463 7.727834 2.867752 4.830974 6.646656 26 C 4.017569 4.363367 4.421439 11.335007 4.647098 27 C 4.389684 4.473324 5.177428 11.500558 4.769590 28 C 5.473594 5.047018 6.526683 12.813681 5.614687 29 C 6.165271 5.500885 7.201883 13.904809 6.287132 30 C 5.906977 5.407484 6.683474 13.777982 6.194170 31 C 4.901906 4.858140 5.358667 12.559365 5.423563 32 H 2.100222 2.150303 6.357751 9.659360 1.081906 33 H 3.230202 2.148954 6.155944 12.279569 3.145742 34 H 3.254506 5.039114 1.905310 8.155647 4.395737 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899889 8.926158 3.349440 7.712874 8.199927 37 H 6.920578 9.125700 4.072040 5.633696 8.125419 38 H 8.104811 10.336383 5.833606 3.491000 9.146988 39 H 6.620220 8.677831 4.888204 3.492309 7.481686 40 H 5.115886 7.206715 2.520810 5.645303 6.207716 41 H 4.181391 4.545556 4.920041 10.691867 4.576077 42 H 7.112495 6.226184 8.275211 14.906219 7.111684 43 H 6.703889 6.076775 7.445128 14.691531 6.962924 44 H 3.259706 3.955399 4.079938 10.964996 4.116298 45 H 2.521040 4.186136 2.760493 9.208793 3.749573 46 H 5.635032 6.959952 2.985499 9.629240 6.663195 47 H 6.634275 7.914941 3.468627 10.540140 7.738839 48 H 6.076775 6.932282 4.175761 11.318397 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965569 2.518982 1.503247 2.479215 17 C 7.207038 4.782701 4.811568 3.912246 4.669239 18 C 6.669697 4.379746 4.263793 3.667442 4.342918 19 C 10.375043 8.959014 8.918544 8.913519 9.256430 20 C 7.386586 5.359568 5.275884 4.929713 5.473905 21 C 8.379786 6.405385 6.522733 6.142185 6.763154 22 C 9.259329 7.483828 7.588295 7.339740 7.878719 23 C 9.257266 7.670904 7.619830 7.537241 7.927624 24 C 8.368446 6.824721 6.587684 6.593357 6.867905 25 C 7.390760 5.626454 5.332550 5.231805 5.558170 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582691 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766732 4.653828 29 C 4.687429 5.082012 4.350900 5.121834 5.092990 30 C 4.351269 4.392920 3.848364 4.420313 4.634082 31 C 3.660247 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855834 3.585850 4.860540 5.904532 34 H 4.398156 2.662018 1.921868 2.469773 3.061719 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125491 5.740517 5.870852 4.948534 5.668837 37 H 8.625476 6.561895 6.816775 6.309112 7.040276 38 H 10.098971 8.346832 8.551146 8.270993 8.856977 39 H 8.615662 7.279891 6.927881 7.069097 7.210626 40 H 6.837748 5.136409 4.613930 4.607228 4.787280 41 H 4.019428 3.824103 2.724671 3.859929 3.813247 42 H 5.519603 6.130019 5.434766 6.172652 6.057063 43 H 4.996355 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299558 1.091388 2.176342 2.732618 4.175843 46 H 6.069158 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749116 10.280738 6.755625 27 C 4.868212 7.229870 6.544556 10.511698 7.359632 28 C 6.122550 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897393 9.538583 30 C 5.869204 8.214727 7.958902 12.719310 9.088072 31 C 4.527935 6.853058 6.606901 11.479757 7.760383 32 H 6.768697 7.947567 7.061818 8.905542 7.158319 33 H 5.721197 7.616159 7.214120 11.288146 8.079308 34 H 2.422901 4.170344 3.155135 7.093129 3.768219 35 H 2.118887 4.261908 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881625 4.632053 2.674491 3.407310 40 H 3.779864 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746000 6.892770 42 H 7.638021 10.050823 9.622082 13.914802 10.608962 43 H 6.515103 8.776848 8.662130 13.614710 9.866078 44 H 3.376584 5.133027 5.001300 9.872372 6.121702 45 H 2.554309 3.921061 3.532131 8.118776 4.475669 46 H 2.763849 4.791627 4.182424 8.565466 5.078067 47 H 2.689319 4.480374 4.393032 9.430284 5.579059 48 H 3.434345 5.703682 5.399191 10.233746 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029854 9.069998 9.021704 7.912347 6.702384 27 C 8.693038 9.599572 9.351457 8.128485 7.044647 28 C 10.075796 10.982464 10.709932 9.465121 8.405893 29 C 10.838907 11.845225 11.698923 10.508758 9.368176 30 C 10.323015 11.429367 11.445987 10.350493 9.120784 31 C 8.969693 10.099963 10.178106 9.135047 7.873458 32 H 7.941620 8.390495 8.112789 7.341049 6.832594 33 H 9.098851 10.063532 10.119931 9.215080 8.157201 34 H 5.100710 5.995096 5.839870 4.721992 3.527758 35 H 6.800804 8.069980 8.397399 7.540823 6.166302 36 H 2.928276 4.248909 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243794 9.035674 8.656314 7.381272 6.398762 42 H 11.916188 12.911451 12.736224 11.525478 10.406901 43 H 11.054680 12.213233 12.312801 11.263148 10.000799 44 H 7.088530 8.245616 8.554962 7.776865 6.541024 45 H 5.419319 6.517954 6.812219 6.091252 4.901667 46 H 6.433145 7.420160 7.299485 6.144459 4.914604 47 H 6.774072 7.930457 8.086528 7.124213 5.812743 48 H 7.825947 8.928222 8.927637 7.816061 6.534594 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616422 5.599630 6.417021 7.180020 7.193864 33 H 3.148703 3.672828 4.081437 4.071326 3.593893 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294806 8.306129 9.593837 10.024558 9.210675 37 H 8.335391 9.139822 10.509627 11.159132 10.518783 38 H 10.049422 10.624571 12.009679 12.843068 12.381102 39 H 8.133776 8.164792 9.447011 10.583102 10.566908 40 H 5.881138 6.106779 7.445553 8.456890 8.301514 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321364 3.651430 4.732404 5.437925 5.220940 47 H 4.003988 4.723032 5.635116 5.956178 5.402027 48 H 2.662832 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461399 0.000000 33 H 3.094384 4.161931 0.000000 34 H 4.431121 5.027103 4.973604 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850983 8.752862 8.539071 5.212962 5.205185 37 H 9.142022 8.404838 9.278389 5.630770 6.814913 38 H 11.035625 9.150816 10.906254 7.019736 8.938906 39 H 9.428987 7.387153 9.488318 5.010009 8.078554 40 H 7.113620 6.460446 7.566491 2.739794 5.624299 41 H 3.368901 5.262060 4.237043 3.170740 4.520414 42 H 3.389606 7.959835 4.838297 6.929723 6.060564 43 H 2.135762 7.983216 4.096214 6.552580 4.572749 44 H 2.806687 5.154058 2.676423 3.641914 2.556707 45 H 4.104505 4.599343 3.786183 2.555168 3.024887 46 H 4.246018 7.406212 6.245683 2.639173 3.062187 47 H 4.424280 8.587438 6.821969 3.870536 2.512196 48 H 3.062406 7.870332 5.725503 3.736734 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305410 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305557 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801433 10.082440 7.315649 5.415756 42 H 11.087560 12.242258 13.914601 11.558294 9.475453 43 H 9.723635 11.167267 13.133746 11.531772 9.223252 44 H 6.023673 7.103604 9.054948 8.290248 6.096506 45 H 4.826185 5.526006 7.338642 6.660573 4.587171 46 H 5.803034 6.868175 8.444825 6.372290 4.036962 47 H 5.371082 6.958193 8.858597 7.544206 5.157727 48 H 6.700419 8.105693 9.917316 8.081537 5.697124 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762104 4.404145 47 H 4.891492 6.870117 5.981903 4.903615 4.822735 48 H 3.550660 5.128919 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563134796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000030 -0.000004 0.000009 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2035 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3128 1504. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 0.000000661 0.000000241 2 9 0.000000332 0.000001077 0.000000647 3 9 -0.000000356 0.000000472 -0.000000049 4 8 -0.000000102 0.000000013 -0.000000193 5 7 0.000000631 -0.000000063 0.000000278 6 7 0.000000721 -0.000000610 0.000000382 7 7 0.000000825 -0.000000478 0.000000462 8 7 -0.000000171 0.000000014 0.000000093 9 7 -0.000000487 -0.000002040 -0.000001171 10 6 0.000000871 -0.000000714 0.000000249 11 6 0.000000928 0.000000008 0.000000615 12 6 0.000000477 0.000000083 0.000000376 13 6 0.000000061 0.000000373 0.000000204 14 6 -0.000000102 0.000000671 0.000000106 15 6 -0.000000583 0.000000754 -0.000000082 16 6 -0.000000121 0.000000315 0.000000064 17 6 0.000000072 0.000000203 -0.000000050 18 6 -0.000000172 -0.000000165 -0.000000200 19 6 -0.000000198 -0.000001861 -0.000000786 20 6 -0.000000271 -0.000000458 -0.000000407 21 6 -0.000000079 -0.000000733 -0.000000364 22 6 -0.000000107 -0.000001093 -0.000000520 23 6 -0.000000513 -0.000001218 -0.000000886 24 6 -0.000000481 -0.000001163 -0.000000837 25 6 -0.000000323 -0.000000786 -0.000000523 26 6 -0.000000028 0.000000564 0.000000267 27 6 -0.000000074 0.000000388 -0.000000015 28 6 -0.000000196 0.000000626 0.000000099 29 6 -0.000000072 0.000000991 0.000000386 30 6 0.000000169 0.000001112 0.000000523 31 6 0.000000070 0.000000994 0.000000419 32 1 0.000000932 -0.000001062 0.000000235 33 1 0.000000868 0.000000213 0.000000734 34 1 -0.000000233 -0.000000126 -0.000000084 35 1 -0.000000021 0.000000930 0.000000341 36 1 0.000000006 0.000000176 0.000000056 37 1 0.000000058 -0.000000518 -0.000000169 38 1 -0.000000021 -0.000001239 -0.000000537 39 1 -0.000000615 -0.000001332 -0.000000910 40 1 -0.000000509 -0.000000633 -0.000000586 41 1 -0.000000263 0.000000124 -0.000000130 42 1 -0.000000063 0.000001128 0.000000417 43 1 0.000000252 0.000001403 0.000000746 44 1 0.000000600 0.000000437 0.000000564 45 1 0.000000468 0.000000026 0.000000390 46 1 -0.000000706 0.000000543 -0.000000278 47 1 -0.000000725 0.000000990 -0.000000096 48 1 -0.000000600 0.000001006 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000049 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 40 DE= -3.18D-12 DEPred=-9.55D-12 R= 3.33D-01 Trust test= 3.33D-01 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00290 0.00321 0.00416 0.00589 Eigenvalues --- 0.00805 0.00961 0.01148 0.01379 0.01632 Eigenvalues --- 0.01804 0.01916 0.02050 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02197 0.02210 0.02219 0.02226 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02297 0.02420 Eigenvalues --- 0.02495 0.02511 0.03254 0.04628 0.04681 Eigenvalues --- 0.04967 0.05174 0.05448 0.05553 0.05594 Eigenvalues --- 0.05820 0.05952 0.06687 0.06916 0.07217 Eigenvalues --- 0.07435 0.08568 0.08599 0.09772 0.12708 Eigenvalues --- 0.14953 0.15582 0.15761 0.15885 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16017 0.16061 0.16163 0.16809 0.18338 Eigenvalues --- 0.18968 0.19513 0.20745 0.22025 0.22198 Eigenvalues --- 0.22465 0.22909 0.23285 0.23389 0.23950 Eigenvalues --- 0.24446 0.24671 0.24901 0.24916 0.25031 Eigenvalues --- 0.25122 0.25241 0.25801 0.26031 0.27310 Eigenvalues --- 0.27746 0.29474 0.29813 0.30729 0.31573 Eigenvalues --- 0.32875 0.33857 0.34458 0.34515 0.34556 Eigenvalues --- 0.34686 0.34782 0.34826 0.35329 0.35404 Eigenvalues --- 0.35420 0.35482 0.35487 0.35502 0.35562 Eigenvalues --- 0.35793 0.35880 0.35982 0.36557 0.36912 Eigenvalues --- 0.40244 0.40387 0.41046 0.41914 0.42436 Eigenvalues --- 0.42990 0.44449 0.45521 0.45945 0.46700 Eigenvalues --- 0.46883 0.46966 0.47574 0.47756 0.48105 Eigenvalues --- 0.48197 0.48893 0.49468 0.51756 0.52343 Eigenvalues --- 0.53166 0.54032 0.54807 0.56626 0.59606 Eigenvalues --- 0.62892 0.68312 1.26383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.86059006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76486454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 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 0.000213 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.035385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976749 6.695595 2 9 0 -1.994332 10.815294 2.800160 3 9 0 2.387443 9.359515 -0.035670 4 8 0 1.081010 8.426307 4.480074 5 7 0 1.111713 11.204394 5.090345 6 7 0 2.122923 10.931873 5.939916 7 7 0 2.690419 12.624101 4.552362 8 7 0 -0.489787 7.380842 6.490487 9 7 0 3.765616 4.212180 11.970150 10 6 0 3.042690 11.808007 5.577970 11 6 0 1.467048 12.210288 4.272058 12 6 0 -0.110327 10.433969 5.116349 13 6 0 -0.055211 9.193687 4.184460 14 6 0 -1.352945 8.342986 4.379182 15 6 0 -1.366342 7.119113 3.456254 16 6 0 -1.476123 7.894292 5.808605 17 6 0 -2.183970 7.277374 8.050630 18 6 0 -0.864727 7.031731 7.769223 19 6 0 2.980439 4.692231 11.259923 20 6 0 0.122834 6.437033 8.679355 21 6 0 -0.115396 6.360123 10.059241 22 6 0 0.815467 5.786447 10.908639 23 6 0 2.015154 5.281923 10.387160 24 6 0 2.268640 5.359930 9.011451 25 6 0 1.327985 5.932972 8.170790 26 6 0 0.069230 9.646552 2.735066 27 6 0 1.185632 9.289132 1.978594 28 6 0 1.300309 9.719498 0.666068 29 6 0 0.336655 10.505367 0.054537 30 6 0 -0.781837 10.868905 0.796899 31 6 0 -0.894624 10.438573 2.108514 32 1 0 4.000342 11.863035 6.078365 33 1 0 0.811822 12.606960 3.509010 34 1 0 0.897435 7.979326 5.329610 35 1 0 -2.211481 8.977545 4.142624 36 1 0 -2.733960 7.070052 8.957438 37 1 0 -1.029268 6.766785 10.479637 38 1 0 0.623747 5.733927 11.974884 39 1 0 3.196983 4.969257 8.608646 40 1 0 1.518801 5.987042 7.104850 41 1 0 1.958426 8.674993 2.423763 42 1 0 0.460294 10.822979 -0.974643 43 1 0 -1.568515 11.481844 0.371006 44 1 0 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6.334057 9.519526 4.972827 5.919991 18 C 2.540625 6.346885 8.769923 4.068075 5.337960 19 C 8.183118 11.567533 12.236241 7.969786 9.163192 20 C 3.979654 7.629973 9.466837 4.744394 6.048686 21 C 4.695208 8.721996 10.824407 6.068575 7.047176 22 C 6.069209 9.946442 11.619630 6.954553 7.955781 23 C 6.759192 10.210619 11.198247 6.756733 7.996756 24 C 6.292588 9.301293 9.892481 5.598795 7.132413 25 C 4.977814 7.982388 8.955983 4.460840 6.109321 26 C 5.260944 2.372442 3.624015 2.357488 3.010146 27 C 6.418412 3.621645 2.346607 2.648172 3.654680 28 C 7.588211 4.075509 1.343088 4.033247 4.670623 29 C 7.835508 3.614969 2.350925 4.945901 5.142832 30 C 6.922658 2.342237 3.607737 4.796067 4.704441 31 C 5.602345 1.352646 4.066185 3.684650 3.674669 32 H 7.999574 6.912344 6.800770 4.784154 3.123167 33 H 6.771541 3.403974 5.058975 4.300382 2.134888 34 H 4.096395 4.775264 5.736834 0.977344 3.241023 35 H 2.843640 2.286194 6.225283 3.355329 4.111040 36 H 2.447689 7.244719 10.599358 6.036572 6.843711 37 H 4.419061 8.734766 11.356401 6.572826 7.302098 38 H 6.765844 10.809726 12.669211 7.976852 8.806872 39 H 7.118189 9.739836 9.729025 5.785641 7.456791 40 H 4.922031 7.361010 7.944503 3.609864 5.607558 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869204 4.502709 2.595631 5.990265 6.111784 43 H 7.364434 2.554682 4.507690 5.765478 5.434406 44 H 4.146587 2.310726 6.150209 3.359381 2.072097 45 H 3.494400 3.840669 6.765619 2.719065 2.043569 46 H 4.204351 4.648687 5.471311 2.622580 5.177062 47 H 3.462173 4.386395 6.569946 3.940151 5.954601 48 H 4.608860 3.467873 4.877595 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442882 6.431314 0.000000 9 N 9.176951 11.266767 7.627291 0.000000 10 C 1.320828 1.357194 5.736800 9.953852 0.000000 11 C 2.201424 1.321532 5.663408 11.336392 2.085638 12 C 2.431784 3.599852 3.369545 10.035346 3.470243 13 C 3.293506 4.409260 2.965304 10.001554 4.286435 14 C 4.606504 5.891241 2.475556 10.044203 5.724078 15 C 5.734168 6.925580 3.169136 10.357300 6.776944 16 C 4.711398 6.427232 1.304398 8.888105 5.982477 17 C 6.029909 8.036481 2.305430 7.756006 7.345655 18 C 5.242473 7.366265 1.377543 6.858406 6.548459 19 C 8.244449 10.391825 6.482176 1.162487 9.106191 20 C 5.631028 7.867933 2.461142 5.389728 6.855035 21 C 6.548268 8.799758 3.730689 4.829853 7.728825 22 C 7.271386 9.522143 4.875023 3.508347 8.344803 23 C 7.191073 9.402575 5.085690 2.591201 8.171530 24 C 6.364127 8.534023 4.248324 3.508869 7.346131 25 C 5.531522 7.727901 2.867758 4.830974 6.646726 26 C 4.017557 4.363369 4.421440 11.335009 4.647091 27 C 4.389667 4.473331 5.177429 11.500562 4.769581 28 C 5.473574 5.047020 6.526685 12.813686 5.614672 29 C 6.165253 5.500880 7.201884 13.904813 6.287115 30 C 5.906963 5.407474 6.683474 13.777984 6.194155 31 C 4.901895 4.858133 5.358667 12.559366 5.423552 32 H 2.100222 2.150303 6.357764 9.659390 1.081906 33 H 3.230202 2.148954 6.155949 12.279581 3.145742 34 H 3.254509 5.039131 1.905310 8.155650 4.395748 35 H 5.082983 6.123224 3.320565 10.940958 6.138244 36 H 6.899885 8.926143 3.349440 7.712869 8.199921 37 H 6.920501 9.125613 4.072029 5.633698 8.125337 38 H 8.104752 10.336317 5.833600 3.491000 9.146925 39 H 6.620311 8.677943 4.888211 3.492308 7.481798 40 H 5.115993 7.206832 2.520822 5.645304 6.207836 41 H 4.181375 4.545570 4.920043 10.691872 4.576071 42 H 7.112476 6.226177 8.275212 14.906223 7.111665 43 H 6.703875 6.076760 7.445128 14.691532 6.962907 44 H 3.259709 3.955394 4.079932 10.964991 4.116297 45 H 2.521045 4.186135 2.760490 9.208787 3.749576 46 H 5.635030 6.959966 2.985498 9.629239 6.663201 47 H 6.634275 7.914947 3.468627 10.540141 7.738842 48 H 6.076769 6.932288 4.175760 11.318396 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380063 1.552339 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883341 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965566 2.518981 1.503247 2.479215 17 C 7.207023 4.782687 4.811563 3.912246 4.669245 18 C 6.669693 4.379736 4.263789 3.667442 4.342920 19 C 10.375056 8.959011 8.918545 8.913519 9.256430 20 C 7.386587 5.359559 5.275881 4.929713 5.473907 21 C 8.379741 6.405344 6.522711 6.142178 6.763163 22 C 9.259293 7.483794 7.588277 7.339735 7.878726 23 C 9.257275 7.670899 7.619829 7.537241 7.927625 24 C 8.368501 6.824747 6.587702 6.593362 6.867899 25 C 7.390815 5.626484 5.332571 5.231811 5.558163 26 C 3.299845 2.514513 1.523586 2.534754 2.994817 27 C 3.724557 3.582690 2.532715 3.619721 3.661288 28 C 4.385772 4.722856 3.806967 4.766734 4.653834 29 C 4.687433 5.082011 4.350900 5.121835 5.092995 30 C 4.351266 4.392920 3.848365 4.420314 4.634086 31 C 3.660245 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211506 6.628397 7.627684 33 H 1.081162 2.855834 3.585862 4.860544 5.904544 34 H 4.398172 2.662018 1.921867 2.469772 3.061717 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125471 5.740501 5.870846 4.948534 5.668845 37 H 8.625391 6.561825 6.816736 6.309099 7.040288 38 H 10.098908 8.346781 8.551118 8.270985 8.856988 39 H 8.615754 7.279940 6.927914 7.069106 7.210614 40 H 6.837849 5.136473 4.613974 4.607240 4.787263 41 H 4.019447 3.824102 2.724671 3.859931 3.813251 42 H 5.519606 6.130018 5.434767 6.172653 6.057069 43 H 4.996347 5.073721 4.697679 5.095525 5.347247 44 H 2.718734 1.091196 2.188471 2.809999 4.220992 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069173 4.220270 2.783101 2.168432 1.092506 47 H 6.834500 4.706990 3.511145 2.170116 1.092910 48 H 5.863057 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715870 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541161 4.942216 3.762451 2.451143 2.423824 25 C 4.158090 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240604 5.749113 10.280740 6.755624 27 C 4.868213 7.229869 6.544556 10.511702 7.359633 28 C 6.122552 8.522671 7.897233 11.845928 8.739210 29 C 6.573674 8.983930 8.545517 12.897396 9.538582 30 C 5.869204 8.214723 7.958899 12.719311 9.088070 31 C 4.527934 6.853053 6.606898 11.479758 7.760380 32 H 6.768705 7.947568 7.061827 8.905570 7.158333 33 H 5.721195 7.616139 7.214112 11.288156 8.079305 34 H 2.422900 4.170341 3.155133 7.093131 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603773 2.939271 37 H 4.825919 2.737538 2.728298 4.581525 2.162659 38 H 6.862916 5.066090 4.646227 2.674004 3.406726 39 H 6.183363 5.881619 4.632053 2.674491 3.407310 40 H 3.779870 4.033605 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746005 6.892771 42 H 7.638022 10.050821 9.622081 13.914805 10.608962 43 H 6.515102 8.776843 8.662127 13.614710 9.866075 44 H 3.376575 5.133007 5.001286 9.872366 6.121689 45 H 2.554307 3.921045 3.532119 8.118769 4.475658 46 H 2.763849 4.791634 4.182426 8.565465 5.078069 47 H 2.689321 4.480385 4.393037 9.430286 5.579063 48 H 3.434345 5.703688 5.399193 10.233746 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029835 9.069982 9.021704 7.912366 6.702405 27 C 8.693021 9.599558 9.351460 8.128506 7.044669 28 C 10.075779 10.982450 10.709935 9.465142 8.405914 29 C 10.838889 11.845210 11.698924 10.508778 9.368196 30 C 10.322996 11.429350 11.445987 10.350511 9.120803 31 C 8.969672 10.099945 10.178106 9.135064 7.873476 32 H 7.941582 8.390465 8.112813 7.341128 6.832670 33 H 9.098804 10.063494 10.119937 9.215130 8.157250 34 H 5.100692 5.995082 5.839871 4.722012 3.527782 35 H 6.800796 8.069974 8.397398 7.540829 6.166309 36 H 2.928284 4.248913 5.272153 5.287101 4.290823 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243779 9.035661 8.656317 7.381295 6.398785 42 H 11.916170 12.911437 12.736226 11.525498 10.406921 43 H 11.054659 12.213215 12.312800 11.263165 10.000816 44 H 7.088486 8.245579 8.554954 7.776886 6.541047 45 H 5.419273 6.517915 6.812211 6.091275 4.901696 46 H 6.433155 7.420169 7.299485 6.144449 4.914593 47 H 6.774092 7.930474 8.086530 7.124199 5.812728 48 H 7.825952 8.928227 8.927637 7.816056 6.534588 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616412 5.599615 6.417000 7.179998 7.193845 33 H 3.148721 3.672858 4.081467 4.071347 3.593902 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294802 8.306128 9.593836 10.024556 9.210671 37 H 8.335354 9.139789 10.509595 11.159098 10.518746 38 H 10.049396 10.624547 12.009655 12.843042 12.381074 39 H 8.133810 8.164830 9.447048 10.583137 10.566941 40 H 5.881180 6.106823 7.445594 8.456929 8.301551 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930177 4.986493 4.051488 45 H 3.459966 4.486533 5.711443 6.135411 5.431571 46 H 3.321369 3.651437 4.732412 5.437932 5.220946 47 H 4.003990 4.723036 5.635121 5.956182 5.402030 48 H 2.662835 3.187477 3.923732 4.232050 3.844455 31 32 33 34 35 31 C 0.000000 32 H 6.461385 0.000000 33 H 3.094390 4.161930 0.000000 34 H 4.431121 5.027113 4.973621 0.000000 35 H 2.829544 7.117576 4.765971 3.474296 0.000000 36 H 7.850978 8.752861 8.539045 5.212959 5.205184 37 H 9.141984 8.404757 9.278302 5.630739 6.814897 38 H 11.035597 9.150754 10.906190 7.019714 8.938896 39 H 9.429019 7.387279 9.488403 5.010042 8.078565 40 H 7.113658 6.460573 7.566584 2.739848 5.624312 41 H 3.368901 5.262048 4.237077 3.170741 4.520414 42 H 3.389606 7.959810 4.838316 6.929723 6.060564 43 H 2.135761 7.983196 4.096214 6.552579 4.572748 44 H 2.806689 5.154059 2.676414 3.641912 2.556702 45 H 4.104507 4.599347 3.786178 2.555166 3.024891 46 H 4.246023 7.406216 6.245703 2.639171 3.062188 47 H 4.424282 8.587441 6.821977 3.870535 2.512196 48 H 3.062410 7.870329 5.725518 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305436 0.000000 38 H 4.707909 2.456627 0.000000 39 H 6.301672 4.959124 4.305557 0.000000 40 H 4.763504 4.299982 4.958066 2.472567 0.000000 41 H 8.202635 8.801402 10.082418 7.315688 5.415803 42 H 11.087559 12.242224 13.914576 11.558329 9.475491 43 H 9.723630 11.167229 13.133718 11.531803 9.223287 44 H 6.023650 7.103530 9.054893 8.290291 6.096560 45 H 4.826168 5.525930 7.338587 6.660618 4.587233 46 H 5.803041 6.868190 8.444838 6.372274 4.036937 47 H 5.371095 6.958224 8.858622 7.544182 5.157693 48 H 6.700426 8.105701 9.917323 8.081528 5.697112 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490513 6.393074 6.056211 4.762102 4.404145 47 H 4.891497 6.870122 5.981906 4.903611 4.822736 48 H 3.550662 5.128925 4.541802 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561351938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000039 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 2840 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 724. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000140 0.000000557 0.000000300 2 9 0.000000347 0.000001067 0.000000633 3 9 -0.000000309 0.000000448 -0.000000103 4 8 -0.000000090 -0.000000054 -0.000000144 5 7 0.000000632 -0.000000221 0.000000542 6 7 0.000000607 -0.000000408 0.000000187 7 7 0.000001203 -0.000000392 0.000000512 8 7 -0.000000220 0.000000044 -0.000000400 9 7 -0.000000456 -0.000002058 -0.000001148 10 6 0.000000814 -0.000000798 0.000000331 11 6 0.000000675 -0.000000217 0.000000569 12 6 0.000000541 0.000000220 0.000000343 13 6 0.000000037 0.000000460 0.000000086 14 6 -0.000000250 0.000000436 0.000000160 15 6 -0.000000551 0.000000900 -0.000000041 16 6 -0.000000154 0.000000527 0.000000121 17 6 -0.000000216 0.000000226 0.000000052 18 6 -0.000000095 -0.000000076 -0.000000017 19 6 -0.000000439 -0.000001695 -0.000001004 20 6 -0.000000125 -0.000000599 -0.000000324 21 6 -0.000000089 -0.000000684 -0.000000406 22 6 -0.000000222 -0.000001117 -0.000000568 23 6 -0.000000241 -0.000001389 -0.000000669 24 6 -0.000000434 -0.000001098 -0.000000783 25 6 -0.000000516 -0.000000686 -0.000000596 26 6 0.000000069 0.000000541 0.000000190 27 6 -0.000000229 0.000000418 0.000000119 28 6 -0.000000242 0.000000623 0.000000184 29 6 0.000000032 0.000000960 0.000000304 30 6 0.000000082 0.000001146 0.000000590 31 6 0.000000154 0.000000886 0.000000538 32 1 0.000000926 -0.000001051 0.000000216 33 1 0.000000831 0.000000283 0.000000631 34 1 -0.000000095 -0.000000193 -0.000000058 35 1 -0.000000012 0.000000881 0.000000351 36 1 -0.000000046 0.000000131 0.000000055 37 1 0.000000068 -0.000000607 -0.000000172 38 1 -0.000000071 -0.000001278 -0.000000520 39 1 -0.000000561 -0.000001297 -0.000000951 40 1 -0.000000451 -0.000000584 -0.000000576 41 1 -0.000000301 0.000000141 -0.000000147 42 1 -0.000000073 0.000001137 0.000000388 43 1 0.000000225 0.000001427 0.000000708 44 1 0.000000602 0.000000456 0.000000627 45 1 0.000000498 0.000000047 0.000000309 46 1 -0.000000712 0.000000551 -0.000000288 47 1 -0.000000689 0.000001005 -0.000000105 48 1 -0.000000593 0.000000983 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000057 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 41 DE= 2.82D-11 DEPred=-2.04D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00173 0.00297 0.00322 0.00420 0.00608 Eigenvalues --- 0.00800 0.00955 0.01131 0.01391 0.01632 Eigenvalues --- 0.01805 0.01915 0.02048 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02181 0.02186 0.02193 Eigenvalues --- 0.02198 0.02211 0.02219 0.02227 0.02237 Eigenvalues --- 0.02245 0.02261 0.02270 0.02296 0.02417 Eigenvalues --- 0.02495 0.02510 0.03250 0.04621 0.04681 Eigenvalues --- 0.04928 0.05166 0.05451 0.05555 0.05594 Eigenvalues --- 0.05783 0.05940 0.06691 0.06911 0.07210 Eigenvalues --- 0.07441 0.08553 0.08596 0.09763 0.12720 Eigenvalues --- 0.15027 0.15580 0.15757 0.15867 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16017 0.16062 0.16167 0.16830 0.18236 Eigenvalues --- 0.18939 0.19472 0.20744 0.22017 0.22127 Eigenvalues --- 0.22407 0.22908 0.23284 0.23388 0.23958 Eigenvalues --- 0.24417 0.24671 0.24903 0.24914 0.25029 Eigenvalues --- 0.25124 0.25243 0.25804 0.25995 0.27355 Eigenvalues --- 0.27751 0.29484 0.29830 0.30741 0.31577 Eigenvalues --- 0.32891 0.33852 0.34453 0.34515 0.34557 Eigenvalues --- 0.34670 0.34774 0.34823 0.35328 0.35404 Eigenvalues --- 0.35420 0.35482 0.35488 0.35500 0.35567 Eigenvalues --- 0.35789 0.35887 0.35981 0.36556 0.36896 Eigenvalues --- 0.40236 0.40388 0.41023 0.41919 0.42439 Eigenvalues --- 0.43022 0.44413 0.45521 0.45959 0.46713 Eigenvalues --- 0.46893 0.46963 0.47580 0.47759 0.48105 Eigenvalues --- 0.48223 0.48925 0.49404 0.51656 0.52286 Eigenvalues --- 0.53145 0.54028 0.54765 0.56629 0.59626 Eigenvalues --- 0.62957 0.68285 1.26362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-6.14771803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72851744D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 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-0.00000 -3.12679 D102 0.01503 -0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.446537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976750 6.695599 2 9 0 -1.994332 10.815302 2.800160 3 9 0 2.387428 9.359493 -0.035677 4 8 0 1.081006 8.426311 4.480075 5 7 0 1.111724 11.204391 5.090343 6 7 0 2.122922 10.931872 5.939929 7 7 0 2.690454 12.624069 4.552352 8 7 0 -0.489789 7.380854 6.490493 9 7 0 3.765626 4.212193 11.970147 10 6 0 3.042704 11.807988 5.577978 11 6 0 1.467081 12.210266 4.272041 12 6 0 -0.110323 10.433979 5.116346 13 6 0 -0.055214 9.193693 4.184461 14 6 0 -1.352950 8.342997 4.379188 15 6 0 -1.366354 7.119123 3.456262 16 6 0 -1.476126 7.894303 5.808612 17 6 0 -2.183975 7.277371 8.050632 18 6 0 -0.864730 7.031735 7.769227 19 6 0 2.980446 4.692242 11.259921 20 6 0 0.122832 6.437036 8.679357 21 6 0 -0.115425 6.360062 10.059235 22 6 0 0.815440 5.786388 10.908631 23 6 0 2.015158 5.281930 10.387159 24 6 0 2.268671 5.360000 9.011459 25 6 0 1.328012 5.933039 8.170799 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185622 9.289123 1.978592 28 6 0 1.300297 9.719483 0.666063 29 6 0 0.336646 10.505355 0.054531 30 6 0 -0.781842 10.868901 0.796896 31 6 0 -0.894628 10.438575 2.108513 32 1 0 4.000351 11.863014 6.078382 33 1 0 0.811869 12.606932 3.508979 34 1 0 0.897432 7.979333 5.329612 35 1 0 -2.211485 8.977558 4.142632 36 1 0 -2.733967 7.070044 8.957437 37 1 0 -1.029323 6.766670 10.479628 38 1 0 0.623697 5.733818 11.974869 39 1 0 3.197037 4.969378 8.608659 40 1 0 1.518851 5.987156 7.104866 41 1 0 1.958415 8.674983 2.423760 42 1 0 0.460283 10.822963 -0.974650 43 1 0 -1.568519 11.481841 0.371002 44 1 0 -0.941628 11.084358 4.839492 45 1 0 -0.251109 10.109712 6.148895 46 1 0 -0.485594 6.498872 3.638249 47 1 0 -2.260929 6.517509 3.635835 48 1 0 -1.365843 7.427490 2.407928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710064 5.418596 0.000000 4 O 4.634306 4.241120 4.792659 0.000000 5 N 5.441521 3.878649 5.595279 2.844486 0.000000 6 N 5.931752 5.179143 6.184675 3.081331 1.348549 7 N 7.626901 5.318744 5.639086 4.496301 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375466 9 N 9.342771 12.683328 13.135217 9.003729 10.161975 10 C 7.212073 5.837245 6.159353 4.060714 2.081057 11 C 6.590541 4.011701 5.246940 3.809285 1.344500 12 C 4.083915 3.009919 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874923 2.437470 3.842908 15 C 3.712534 3.806122 5.594977 2.957448 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334065 9.519525 4.972830 5.920003 18 C 2.540625 6.346890 8.769921 4.068077 5.337964 19 C 8.183119 11.567533 12.236234 7.969783 9.163182 20 C 3.979654 7.629977 9.466835 4.744394 6.048686 21 C 4.695207 8.722019 10.824421 6.068596 7.047220 22 C 6.069208 9.946461 11.619642 6.954570 7.955816 23 C 6.759193 10.210620 11.198241 6.756731 7.996749 24 C 6.292590 9.301277 9.892457 5.598772 7.132362 25 C 4.977817 7.982370 8.955959 4.460814 6.109268 26 C 5.260948 2.372442 3.624014 2.357488 3.010150 27 C 6.418413 3.621645 2.346607 2.648171 3.654684 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999575 6.912356 6.800798 4.784150 3.123167 33 H 6.771568 3.403987 5.058936 4.300356 2.134888 34 H 4.096397 4.775264 5.736833 0.977344 3.241015 35 H 2.843641 2.286195 6.225282 3.355330 4.111042 36 H 2.447687 7.244727 10.599357 6.036576 6.843726 37 H 4.419059 8.734808 11.356432 6.572862 7.302180 38 H 6.765841 10.809757 12.669233 7.976878 8.806931 39 H 7.118192 9.739805 9.728983 5.785601 7.456706 40 H 4.922036 7.360974 7.944459 3.609807 5.607459 41 H 6.555247 4.510749 2.588713 2.249470 3.771665 42 H 8.869206 4.502709 2.595632 5.990264 6.111793 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146611 2.310725 6.150207 3.359381 2.072098 45 H 3.494413 3.840665 6.765622 2.719068 2.043568 46 H 4.204344 4.648683 5.471301 2.622580 5.177057 47 H 3.462161 4.386394 6.569939 3.940151 5.954599 48 H 4.608853 3.467869 4.877590 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442872 6.431302 0.000000 9 N 9.176933 11.266735 7.627291 0.000000 10 C 1.320828 1.357194 5.736786 9.953821 0.000000 11 C 2.201424 1.321532 5.663400 11.336371 2.085638 12 C 2.431783 3.599852 3.369547 10.035347 3.470243 13 C 3.293510 4.409253 2.965304 10.001553 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724075 15 C 5.734170 6.925571 3.169137 10.357302 6.776941 16 C 4.711393 6.427228 1.304398 8.888105 5.982470 17 C 6.029910 8.036492 2.305430 7.756008 7.345658 18 C 5.242468 7.366263 1.377543 6.858406 6.548451 19 C 8.244431 10.391797 6.482176 1.162487 9.106163 20 C 5.631020 7.867924 2.461142 5.389728 6.855023 21 C 6.548307 8.799801 3.730695 4.829853 7.728864 22 C 7.271418 9.522176 4.875027 3.508347 8.344833 23 C 7.191058 9.402553 5.085691 2.591201 8.171506 24 C 6.364063 8.533946 4.248320 3.508870 7.346051 25 C 5.531456 7.727826 2.867752 4.830974 6.646648 26 C 4.017570 4.363368 4.421439 11.335006 4.647100 27 C 4.389687 4.473323 5.177427 11.500557 4.769593 28 C 5.473597 5.047018 6.526683 12.813680 5.614690 29 C 6.165274 5.500887 7.201882 13.904808 6.287135 30 C 5.906980 5.407486 6.683473 13.777981 6.194173 31 C 4.901908 4.858142 5.358667 12.559364 5.423566 32 H 2.100222 2.150303 6.357747 9.659350 1.081906 33 H 3.230202 2.148954 6.155943 12.279564 3.145742 34 H 3.254505 5.039111 1.905309 8.155647 4.395735 35 H 5.082982 6.123228 3.320565 10.940957 6.138245 36 H 6.899888 8.926159 3.349440 7.712875 8.199926 37 H 6.920580 9.125703 4.072040 5.633696 8.125421 38 H 8.104810 10.336382 5.833606 3.491000 9.146986 39 H 6.620210 8.677819 4.888204 3.492309 7.481674 40 H 5.115877 7.206704 2.520810 5.645304 6.207705 41 H 4.181394 4.545554 4.920040 10.691866 4.576079 42 H 7.112498 6.226187 8.275211 14.906218 7.111688 43 H 6.703891 6.076778 7.445128 14.691530 6.962927 44 H 3.259706 3.955399 4.079939 10.964996 4.116298 45 H 2.521039 4.186136 2.760493 9.208792 3.749572 46 H 5.635032 6.959950 2.985500 9.629241 6.663194 47 H 6.634275 7.914940 3.468627 10.540142 7.738838 48 H 6.076776 6.932282 4.175761 11.318398 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883331 3.914302 2.559922 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207040 4.782703 4.811569 3.912245 4.669238 18 C 6.669696 4.379746 4.263793 3.667442 4.342918 19 C 10.375039 8.959013 8.918544 8.913519 9.256431 20 C 7.386584 5.359568 5.275883 4.929713 5.473905 21 C 8.379787 6.405387 6.522734 6.142185 6.763154 22 C 9.259329 7.483829 7.588295 7.339741 7.878719 23 C 9.257262 7.670903 7.619829 7.537241 7.927625 24 C 8.368439 6.824718 6.587682 6.593356 6.867906 25 C 7.390754 5.626452 5.332549 5.231804 5.558172 26 C 3.299837 2.514513 1.523586 2.534754 2.994813 27 C 3.724541 3.582691 2.532715 3.619719 3.661283 28 C 4.385760 4.722856 3.806967 4.766732 4.653828 29 C 4.687429 5.082012 4.350900 5.121834 5.092990 30 C 4.351270 4.392920 3.848364 4.420313 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855835 3.585849 4.860540 5.904531 34 H 4.398154 2.662019 1.921868 2.469773 3.061720 35 H 4.898877 2.735720 2.167480 1.093485 2.153864 36 H 8.125493 5.740518 5.870852 4.948534 5.668836 37 H 8.625480 6.561898 6.816777 6.309113 7.040276 38 H 10.098972 8.346834 8.551147 8.270993 8.856977 39 H 8.615653 7.279887 6.927879 7.069096 7.210627 40 H 6.837739 5.136405 4.613927 4.607228 4.787282 41 H 4.019425 3.824103 2.724671 3.859929 3.813246 42 H 5.519603 6.130019 5.434766 6.172651 6.057063 43 H 4.996357 5.073721 4.697679 5.095524 5.347243 44 H 2.718741 1.091196 2.188472 2.810005 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069157 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863047 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158086 3.762410 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280737 6.755625 27 C 4.868212 7.229869 6.544556 10.511697 7.359632 28 C 6.122550 8.522672 7.897232 11.845922 8.739208 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214728 7.958902 12.719309 9.088072 31 C 4.527935 6.853059 6.606901 11.479757 7.760382 32 H 6.768696 7.947565 7.061815 8.905533 7.158314 33 H 5.721198 7.616162 7.214120 11.288142 8.079307 34 H 2.422901 4.170344 3.155135 7.093128 3.768219 35 H 2.118887 4.261908 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825928 2.737527 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779864 4.033615 2.685885 4.591029 2.151809 41 H 4.884952 7.125616 6.264538 9.745999 6.892769 42 H 7.638021 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776849 8.662130 13.614709 9.866078 44 H 3.376586 5.133030 5.001302 9.872371 6.121702 45 H 2.554309 3.921063 3.532131 8.118775 4.475670 46 H 2.763849 4.791627 4.182424 8.565467 5.078068 47 H 2.689319 4.480373 4.393032 9.430286 5.579059 48 H 3.434345 5.703681 5.399191 10.233747 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402047 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029855 9.069999 9.021703 7.912345 6.702383 27 C 8.693039 9.599572 9.351456 8.128483 7.044645 28 C 10.075796 10.982464 10.709931 9.465119 8.405891 29 C 10.838908 11.845225 11.698922 10.508756 9.368174 30 C 10.323016 11.429367 11.445986 10.350491 9.120783 31 C 8.969694 10.099963 10.178105 9.135045 7.873456 32 H 7.941617 8.390491 8.112781 7.341038 6.832584 33 H 9.098852 10.063532 10.119927 9.215074 8.157195 34 H 5.100710 5.995096 5.839869 4.721991 3.527756 35 H 6.800805 8.069980 8.397398 7.540822 6.166301 36 H 2.928275 4.248908 5.272158 5.287112 4.290835 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243794 9.035674 8.656312 7.381270 6.398759 42 H 11.916188 12.911452 12.736223 11.525476 10.406899 43 H 11.054681 12.213233 12.312800 11.263146 10.000797 44 H 7.088533 8.245618 8.554962 7.776863 6.541022 45 H 5.419321 6.517955 6.812219 6.091250 4.901665 46 H 6.433145 7.420160 7.299486 6.144460 4.914606 47 H 6.774071 7.930457 8.086529 7.124215 5.812745 48 H 7.825947 8.928222 8.927638 7.816062 6.534594 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616424 5.599633 6.417025 7.180025 7.193868 33 H 3.148700 3.672824 4.081433 4.071323 3.593893 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294806 8.306129 9.593837 10.024558 9.210675 37 H 8.335393 9.139823 10.509628 11.159134 10.518785 38 H 10.049423 10.624572 12.009680 12.843069 12.381103 39 H 8.133774 8.164789 9.447008 10.583099 10.566906 40 H 5.881135 6.106776 7.445550 8.456887 8.301512 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732403 5.437924 5.220939 47 H 4.003988 4.723031 5.635115 5.956177 5.402026 48 H 2.662832 3.187473 3.923727 4.232044 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461401 0.000000 33 H 3.094384 4.161931 0.000000 34 H 4.431121 5.027101 4.973601 0.000000 35 H 2.829545 7.117576 4.765978 3.474297 0.000000 36 H 7.850983 8.752860 8.539074 5.212963 5.205185 37 H 9.142024 8.404838 9.278394 5.630772 6.814913 38 H 11.035626 9.150814 10.906255 7.019737 8.938906 39 H 9.428984 7.387139 9.488309 5.010006 8.078553 40 H 7.113617 6.460434 7.566483 2.739790 5.624299 41 H 3.368901 5.262063 4.237039 3.170740 4.520414 42 H 3.389606 7.959840 4.838294 6.929723 6.060564 43 H 2.135762 7.983220 4.096215 6.552580 4.572749 44 H 2.806687 5.154058 2.676425 3.641915 2.556708 45 H 4.104505 4.599343 3.786184 2.555169 3.024887 46 H 4.246018 7.406212 6.245681 2.639173 3.062187 47 H 4.424280 8.587438 6.821969 3.870536 2.512196 48 H 3.062405 7.870333 5.725501 3.736734 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305409 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301687 4.959124 4.305557 0.000000 40 H 4.763521 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801434 10.082440 7.315645 5.415752 42 H 11.087560 12.242259 13.914602 11.558291 9.475450 43 H 9.723636 11.167268 13.133747 11.531769 9.223250 44 H 6.023676 7.103608 9.054951 8.290245 6.096502 45 H 4.826186 5.526010 7.338645 6.660570 4.587167 46 H 5.803033 6.868175 8.444825 6.372292 4.036965 47 H 5.371081 6.958191 8.858596 7.544209 5.157730 48 H 6.700418 8.105693 9.917316 8.081538 5.697126 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490504 6.393065 6.056205 4.762104 4.404146 47 H 4.891491 6.870117 5.981903 4.903616 4.822735 48 H 3.550659 5.128919 4.541796 4.411932 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563853701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000040 -0.000009 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3466. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 2854 2395. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000130 0.000000660 0.000000206 2 9 0.000000330 0.000001081 0.000000642 3 9 -0.000000345 0.000000473 -0.000000065 4 8 -0.000000129 0.000000009 -0.000000211 5 7 0.000000731 0.000000019 0.000000248 6 7 0.000000730 -0.000000585 0.000000414 7 7 0.000000760 -0.000000422 0.000000357 8 7 -0.000000265 0.000000089 0.000000031 9 7 -0.000000455 -0.000002062 -0.000001142 10 6 0.000000843 -0.000000856 0.000000341 11 6 0.000000857 -0.000000000 0.000000619 12 6 0.000000483 0.000000017 0.000000378 13 6 0.000000093 0.000000398 0.000000186 14 6 -0.000000113 0.000000661 0.000000156 15 6 -0.000000572 0.000000742 -0.000000089 16 6 -0.000000065 0.000000323 0.000000023 17 6 0.000000071 0.000000230 -0.000000049 18 6 -0.000000160 -0.000000246 -0.000000117 19 6 -0.000000351 -0.000001769 -0.000000926 20 6 -0.000000257 -0.000000459 -0.000000378 21 6 -0.000000078 -0.000000742 -0.000000378 22 6 -0.000000006 -0.000001127 -0.000000561 23 6 -0.000000459 -0.000001255 -0.000000801 24 6 -0.000000505 -0.000001165 -0.000000764 25 6 -0.000000296 -0.000000794 -0.000000511 26 6 -0.000000001 0.000000549 0.000000253 27 6 -0.000000105 0.000000403 -0.000000003 28 6 -0.000000208 0.000000609 0.000000149 29 6 -0.000000063 0.000001000 0.000000355 30 6 0.000000151 0.000001122 0.000000518 31 6 0.000000096 0.000000972 0.000000451 32 1 0.000000951 -0.000001046 0.000000236 33 1 0.000000898 0.000000206 0.000000758 34 1 -0.000000247 -0.000000102 -0.000000077 35 1 -0.000000009 0.000000928 0.000000342 36 1 0.000000015 0.000000165 0.000000076 37 1 0.000000044 -0.000000519 -0.000000177 38 1 -0.000000033 -0.000001247 -0.000000555 39 1 -0.000000626 -0.000001314 -0.000000909 40 1 -0.000000515 -0.000000625 -0.000000589 41 1 -0.000000266 0.000000134 -0.000000140 42 1 -0.000000064 0.000001127 0.000000415 43 1 0.000000248 0.000001407 0.000000742 44 1 0.000000608 0.000000437 0.000000556 45 1 0.000000466 0.000000048 0.000000392 46 1 -0.000000719 0.000000548 -0.000000287 47 1 -0.000000730 0.000000981 -0.000000104 48 1 -0.000000602 0.000000998 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000606 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 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 DE= -1.41D-11 DEPred=-2.45D-11 R= 5.76D-01 Trust test= 5.76D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00176 0.00292 0.00322 0.00416 0.00593 Eigenvalues --- 0.00804 0.00959 0.01143 0.01384 0.01632 Eigenvalues --- 0.01804 0.01916 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02198 0.02211 0.02219 0.02227 0.02237 Eigenvalues --- 0.02245 0.02261 0.02270 0.02296 0.02420 Eigenvalues --- 0.02495 0.02509 0.03253 0.04631 0.04680 Eigenvalues --- 0.04957 0.05172 0.05451 0.05554 0.05594 Eigenvalues --- 0.05809 0.05948 0.06693 0.06912 0.07217 Eigenvalues --- 0.07441 0.08565 0.08600 0.09775 0.12715 Eigenvalues --- 0.14973 0.15586 0.15762 0.15880 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16017 0.16063 0.16167 0.16806 0.18312 Eigenvalues --- 0.18975 0.19478 0.20760 0.22024 0.22182 Eigenvalues --- 0.22430 0.22912 0.23285 0.23392 0.23954 Eigenvalues --- 0.24429 0.24668 0.24889 0.24915 0.25026 Eigenvalues --- 0.25119 0.25243 0.25802 0.26021 0.27296 Eigenvalues --- 0.27747 0.29478 0.29818 0.30738 0.31556 Eigenvalues --- 0.32880 0.33838 0.34458 0.34514 0.34557 Eigenvalues --- 0.34682 0.34777 0.34821 0.35330 0.35405 Eigenvalues --- 0.35420 0.35481 0.35488 0.35501 0.35571 Eigenvalues --- 0.35788 0.35882 0.35980 0.36560 0.36888 Eigenvalues --- 0.40250 0.40392 0.41031 0.41924 0.42439 Eigenvalues --- 0.43001 0.44433 0.45520 0.45995 0.46707 Eigenvalues --- 0.46889 0.46964 0.47579 0.47760 0.48106 Eigenvalues --- 0.48234 0.48905 0.49448 0.51685 0.52298 Eigenvalues --- 0.53108 0.54025 0.54734 0.56599 0.59625 Eigenvalues --- 0.62898 0.68293 1.26377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.59176691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76263798D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91704 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 -0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D11 -3.13400 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0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.246767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976750 6.695597 2 9 0 -1.994332 10.815296 2.800161 3 9 0 2.387439 9.359509 -0.035672 4 8 0 1.081009 8.426308 4.480074 5 7 0 1.111716 11.204394 5.090344 6 7 0 2.122924 10.931873 5.939918 7 7 0 2.690428 12.624093 4.552358 8 7 0 -0.489787 7.380846 6.490489 9 7 0 3.765617 4.212182 11.970150 10 6 0 3.042694 11.808002 5.577970 11 6 0 1.467056 12.210283 4.272053 12 6 0 -0.110325 10.433972 5.116348 13 6 0 -0.055211 9.193689 4.184461 14 6 0 -1.352946 8.342989 4.379183 15 6 0 -1.366345 7.119116 3.456257 16 6 0 -1.476123 7.894295 5.808607 17 6 0 -2.183971 7.277374 8.050631 18 6 0 -0.864728 7.031732 7.769225 19 6 0 2.980439 4.692233 11.259923 20 6 0 0.122833 6.437033 8.679356 21 6 0 -0.115405 6.360105 10.059240 22 6 0 0.815459 5.786429 10.908637 23 6 0 2.015155 5.281924 10.387160 24 6 0 2.268649 5.359950 9.011454 25 6 0 1.327993 5.932991 8.170793 26 6 0 0.069229 9.646552 2.735066 27 6 0 1.185629 9.289130 1.978593 28 6 0 1.300305 9.719494 0.666066 29 6 0 0.336652 10.505364 0.054535 30 6 0 -0.781839 10.868904 0.796898 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000346 11.863030 6.078366 33 1 0 0.811833 12.606954 3.509002 34 1 0 0.897434 7.979328 5.329611 35 1 0 -2.211481 8.977549 4.142626 36 1 0 -2.733962 7.070051 8.957438 37 1 0 -1.029285 6.766751 10.479634 38 1 0 0.623731 5.733894 11.974880 39 1 0 3.196998 4.969291 8.608651 40 1 0 1.518816 5.987076 7.104855 41 1 0 1.958424 8.674990 2.423762 42 1 0 0.460290 10.822975 -0.974645 43 1 0 -1.568517 11.481843 0.371005 44 1 0 -0.941635 11.084346 4.839497 45 1 0 -0.251107 10.109702 6.148897 46 1 0 -0.485584 6.498865 3.638246 47 1 0 -2.260920 6.517500 3.635828 48 1 0 -1.365832 7.427483 2.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916603 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441511 3.878643 5.595276 2.844492 0.000000 6 N 5.931751 5.179137 6.184656 3.081329 1.348549 7 N 7.626891 5.318733 5.639089 4.496316 2.190275 8 N 2.553697 5.260953 7.401644 2.757202 4.375470 9 N 9.342770 12.683329 13.135224 9.003733 10.161985 10 C 7.212070 5.837236 6.159339 4.060719 2.081057 11 C 6.590527 4.011691 5.246952 3.809301 1.344500 12 C 4.083904 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842908 15 C 3.712540 3.806123 5.594982 2.957448 5.049805 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334058 9.519526 4.972828 5.919994 18 C 2.540625 6.346886 8.769923 4.068076 5.337962 19 C 8.183118 11.567533 12.236241 7.969786 9.163191 20 C 3.979654 7.629974 9.466838 4.744394 6.048687 21 C 4.695208 8.722002 10.824412 6.068582 7.047190 22 C 6.069209 9.946447 11.619635 6.954559 7.955793 23 C 6.759192 10.210620 11.198247 6.756733 7.996756 24 C 6.292589 9.301289 9.892476 5.598789 7.132399 25 C 4.977815 7.982383 8.955977 4.460833 6.109307 26 C 5.260945 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670624 29 C 7.835508 3.614969 2.350925 4.945902 5.142834 30 C 6.922658 2.342237 3.607737 4.796067 4.704443 31 C 5.602346 1.352646 4.066185 3.684650 3.674670 32 H 7.999575 6.912347 6.800775 4.784153 3.123167 33 H 6.771547 3.403977 5.058967 4.300376 2.134888 34 H 4.096395 4.775264 5.736835 0.977344 3.241021 35 H 2.843640 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244721 10.599358 6.036573 6.843716 37 H 4.419060 8.734778 11.356411 6.572837 7.302123 38 H 6.765843 10.809735 12.669219 7.976861 8.806891 39 H 7.118190 9.739828 9.729015 5.785630 7.456768 40 H 4.922033 7.361000 7.944492 3.609848 5.607530 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869204 4.502709 2.595631 5.990265 6.111787 43 H 7.364435 2.554682 4.507690 5.765478 5.434408 44 H 4.146593 2.310725 6.150209 3.359381 2.072097 45 H 3.494404 3.840668 6.765620 2.719066 2.043569 46 H 4.204350 4.648686 5.471309 2.622580 5.177061 47 H 3.462170 4.386395 6.569944 3.940151 5.954601 48 H 4.608858 3.467872 4.877594 3.358347 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431312 0.000000 9 N 9.176949 11.266762 7.627291 0.000000 10 C 1.320828 1.357194 5.736797 9.953847 0.000000 11 C 2.201424 1.321532 5.663406 11.336389 2.085638 12 C 2.431784 3.599852 3.369545 10.035347 3.470243 13 C 3.293507 4.409258 2.965304 10.001555 4.286434 14 C 4.606504 5.891240 2.475556 10.044204 5.724077 15 C 5.734168 6.925577 3.169136 10.357301 6.776943 16 C 4.711397 6.427231 1.304398 8.888105 5.982475 17 C 6.029910 8.036485 2.305430 7.756006 7.345657 18 C 5.242473 7.366265 1.377543 6.858406 6.548458 19 C 8.244447 10.391821 6.482176 1.162487 9.106187 20 C 5.631027 7.867933 2.461142 5.389728 6.855034 21 C 6.548282 8.799773 3.730691 4.829853 7.728840 22 C 7.271398 9.522156 4.875024 3.508347 8.344815 23 C 7.191071 9.402572 5.085691 2.591201 8.171527 24 C 6.364110 8.534004 4.248323 3.508869 7.346111 25 C 5.531505 7.727882 2.867757 4.830974 6.646705 26 C 4.017560 4.363369 4.421440 11.335010 4.647092 27 C 4.389672 4.473328 5.177429 11.500563 4.769583 28 C 5.473580 5.047019 6.526685 12.813686 5.614676 29 C 6.165258 5.500881 7.201884 13.904813 6.287119 30 C 5.906967 5.407476 6.683474 13.777984 6.194159 31 C 4.901898 4.858135 5.358667 12.559366 5.423555 32 H 2.100222 2.150303 6.357760 9.659384 1.081906 33 H 3.230202 2.148954 6.155947 12.279579 3.145742 34 H 3.254508 5.039126 1.905310 8.155650 4.395745 35 H 5.082982 6.123225 3.320565 10.940958 6.138244 36 H 6.899887 8.926148 3.349440 7.712870 8.199923 37 H 6.920527 9.125641 4.072032 5.633697 8.125364 38 H 8.104772 10.336340 5.833602 3.491000 9.146947 39 H 6.620284 8.677910 4.888209 3.492308 7.481765 40 H 5.115960 7.206797 2.520819 5.645304 6.207799 41 H 4.181379 4.545565 4.920043 10.691873 4.576072 42 H 7.112481 6.226179 8.275212 14.906223 7.111670 43 H 6.703879 6.076764 7.445128 14.691532 6.962911 44 H 3.259708 3.955395 4.079933 10.964993 4.116297 45 H 2.521044 4.186136 2.760491 9.208789 3.749575 46 H 5.635031 6.959962 2.985499 9.629240 6.663199 47 H 6.634275 7.914945 3.468627 10.540141 7.738841 48 H 6.076771 6.932287 4.175760 11.318397 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207028 4.782691 4.811565 3.912246 4.669243 18 C 6.669694 4.379739 4.263790 3.667442 4.342919 19 C 10.375054 8.959012 8.918545 8.913519 9.256430 20 C 7.386587 5.359562 5.275882 4.929713 5.473906 21 C 8.379756 6.405357 6.522718 6.142180 6.763160 22 C 9.259305 7.483805 7.588283 7.339737 7.878724 23 C 9.257274 7.670901 7.619830 7.537241 7.927625 24 C 8.368485 6.824739 6.587697 6.593361 6.867901 25 C 7.390799 5.626475 5.332565 5.231809 5.558166 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724553 3.582690 2.532715 3.619721 3.661287 28 C 4.385770 4.722856 3.806967 4.766733 4.653832 29 C 4.687432 5.082012 4.350900 5.121835 5.092994 30 C 4.351267 4.392920 3.848365 4.420314 4.634085 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211507 6.628397 7.627683 33 H 1.081162 2.855834 3.585859 4.860543 5.904541 34 H 4.398168 2.662018 1.921867 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125477 5.740506 5.870848 4.948534 5.668843 37 H 8.625418 6.561847 6.816749 6.309103 7.040284 38 H 10.098929 8.346797 8.551127 8.270987 8.856985 39 H 8.615727 7.279925 6.927905 7.069104 7.210618 40 H 6.837819 5.136453 4.613961 4.607237 4.787269 41 H 4.019442 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434767 6.172652 6.057067 43 H 4.996349 5.073721 4.697679 5.095524 5.347246 44 H 2.718735 1.091196 2.188471 2.810000 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069169 4.220269 2.783100 2.168432 1.092506 47 H 6.834499 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280740 6.755625 27 C 4.868213 7.229869 6.544557 10.511702 7.359634 28 C 6.122551 8.522671 7.897233 11.845928 8.739210 29 C 6.573673 8.983931 8.545518 12.897396 9.538583 30 C 5.869204 8.214724 7.958900 12.719311 9.088071 31 C 4.527934 6.853055 6.606899 11.479758 7.760381 32 H 6.768703 7.947568 7.061826 8.905564 7.158330 33 H 5.721195 7.616144 7.214114 11.288154 8.079306 34 H 2.422900 4.170342 3.155134 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825921 2.737534 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183362 5.881621 4.632053 2.674491 3.407310 40 H 3.779869 4.033608 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264540 9.746005 6.892772 42 H 7.638022 10.050822 9.622082 13.914805 10.608963 43 H 6.515102 8.776844 8.662128 13.614711 9.866076 44 H 3.376577 5.133012 5.001290 9.872368 6.121693 45 H 2.554308 3.921050 3.532122 8.118771 4.475661 46 H 2.763849 4.791632 4.182426 8.565466 5.078069 47 H 2.689320 4.480382 4.393036 9.430285 5.579062 48 H 3.434345 5.703686 5.399192 10.233746 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029841 9.069987 9.021705 7.912361 6.702399 27 C 8.693027 9.599563 9.351460 8.128500 7.044663 28 C 10.075785 10.982456 10.709935 9.465137 8.405909 29 C 10.838895 11.845216 11.698925 10.508773 9.368191 30 C 10.323002 11.429355 11.445988 10.350506 9.120798 31 C 8.969679 10.099951 10.178106 9.135060 7.873471 32 H 7.941596 8.390477 8.112808 7.341106 6.832648 33 H 9.098819 10.063506 10.119936 9.215115 8.157236 34 H 5.100698 5.995086 5.839871 4.722006 3.527775 35 H 6.800799 8.069976 8.397398 7.540827 6.166307 36 H 2.928281 4.248911 5.272154 5.287104 4.290826 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243785 9.035666 8.656318 7.381289 6.398779 42 H 11.916176 12.911442 12.736227 11.525493 10.406916 43 H 11.054666 12.213221 12.312801 11.263160 10.000811 44 H 7.088499 8.245590 8.554956 7.776880 6.541040 45 H 5.419287 6.517927 6.812214 6.091268 4.901687 46 H 6.433153 7.420166 7.299486 6.144453 4.914597 47 H 6.774085 7.930468 8.086529 7.124204 5.812733 48 H 7.825951 8.928226 8.927638 7.816058 6.534590 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616414 5.599619 6.417005 7.180004 7.193850 33 H 3.148716 3.672851 4.081460 4.071342 3.593900 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335366 9.139800 10.509605 11.159109 10.518758 38 H 10.049404 10.624555 12.009664 12.843051 12.381083 39 H 8.133801 8.164820 9.447038 10.583128 10.566932 40 H 5.881167 6.106811 7.445582 8.456918 8.301541 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321368 3.651435 4.732410 5.437930 5.220944 47 H 4.003990 4.723035 5.635120 5.956181 5.402029 48 H 2.662835 3.187476 3.923731 4.232049 3.844454 31 32 33 34 35 31 C 0.000000 32 H 6.461389 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027110 4.973616 0.000000 35 H 2.829544 7.117576 4.765972 3.474296 0.000000 36 H 7.850979 8.752862 8.539052 5.212960 5.205184 37 H 9.141995 8.404785 9.278329 5.630749 6.814902 38 H 11.035606 9.150777 10.906210 7.019722 8.938899 39 H 9.429010 7.387242 9.488378 5.010032 8.078562 40 H 7.113646 6.460535 7.566556 2.739832 5.624309 41 H 3.368901 5.262051 4.237069 3.170742 4.520414 42 H 3.389606 7.959816 4.838311 6.929723 6.060564 43 H 2.135761 7.983202 4.096214 6.552579 4.572748 44 H 2.806689 5.154059 2.676416 3.641912 2.556703 45 H 4.104506 4.599346 3.786179 2.555166 3.024890 46 H 4.246021 7.406215 6.245698 2.639172 3.062187 47 H 4.424282 8.587441 6.821975 3.870536 2.512196 48 H 3.062409 7.870329 5.725514 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305427 0.000000 38 H 4.707905 2.456627 0.000000 39 H 6.301677 4.959124 4.305556 0.000000 40 H 4.763509 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801413 10.082426 7.315677 5.415790 42 H 11.087559 12.242235 13.914584 11.558320 9.475480 43 H 9.723631 11.167240 13.133727 11.531794 9.223277 44 H 6.023656 7.103552 9.054910 8.290278 6.096543 45 H 4.826173 5.525954 7.338604 6.660604 4.587214 46 H 5.803039 6.868186 8.444835 6.372279 4.036946 47 H 5.371091 6.958214 8.858614 7.544190 5.157704 48 H 6.700424 8.105698 9.917321 8.081532 5.697116 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082958 1.772368 0.000000 46 H 3.490511 6.393072 6.056209 4.762102 4.404145 47 H 4.891496 6.870121 5.981905 4.903612 4.822736 48 H 3.550662 5.128924 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561524505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000027 0.000006 -0.000011 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2741. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2788 366. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 0.000000574 0.000000314 2 9 0.000000317 0.000001081 0.000000650 3 9 -0.000000339 0.000000456 -0.000000070 4 8 -0.000000071 -0.000000049 -0.000000130 5 7 0.000000515 -0.000000285 0.000000505 6 7 0.000000651 -0.000000449 0.000000196 7 7 0.000001180 -0.000000475 0.000000616 8 7 -0.000000157 -0.000000026 -0.000000295 9 7 -0.000000468 -0.000002049 -0.000001157 10 6 0.000000869 -0.000000648 0.000000241 11 6 0.000000819 -0.000000142 0.000000572 12 6 0.000000488 0.000000234 0.000000362 13 6 0.000000011 0.000000396 0.000000132 14 6 -0.000000215 0.000000536 0.000000113 15 6 -0.000000557 0.000000867 -0.000000051 16 6 -0.000000115 0.000000478 0.000000141 17 6 -0.000000186 0.000000187 0.000000049 18 6 -0.000000144 -0.000000003 -0.000000111 19 6 -0.000000393 -0.000001729 -0.000000963 20 6 -0.000000165 -0.000000580 -0.000000349 21 6 -0.000000113 -0.000000692 -0.000000350 22 6 -0.000000199 -0.000001126 -0.000000551 23 6 -0.000000263 -0.000001371 -0.000000704 24 6 -0.000000429 -0.000001116 -0.000000767 25 6 -0.000000463 -0.000000705 -0.000000617 26 6 0.000000020 0.000000553 0.000000232 27 6 -0.000000171 0.000000401 0.000000073 28 6 -0.000000221 0.000000640 0.000000122 29 6 -0.000000006 0.000000960 0.000000356 30 6 0.000000127 0.000001130 0.000000551 31 6 0.000000139 0.000000922 0.000000479 32 1 0.000000893 -0.000001065 0.000000206 33 1 0.000000806 0.000000268 0.000000622 34 1 -0.000000103 -0.000000186 -0.000000091 35 1 -0.000000028 0.000000891 0.000000345 36 1 -0.000000026 0.000000149 0.000000030 37 1 0.000000072 -0.000000586 -0.000000177 38 1 -0.000000067 -0.000001264 -0.000000521 39 1 -0.000000572 -0.000001302 -0.000000952 40 1 -0.000000469 -0.000000584 -0.000000582 41 1 -0.000000277 0.000000125 -0.000000134 42 1 -0.000000071 0.000001131 0.000000405 43 1 0.000000236 0.000001418 0.000000724 44 1 0.000000592 0.000000459 0.000000611 45 1 0.000000492 0.000000024 0.000000334 46 1 -0.000000703 0.000000544 -0.000000279 47 1 -0.000000696 0.000001011 -0.000000095 48 1 -0.000000594 0.000000995 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000042 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 43 DE= 3.73D-11 DEPred=-1.25D-11 R=-2.99D+00 Trust test=-2.99D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00174 0.00297 0.00322 0.00419 0.00607 Eigenvalues --- 0.00800 0.00955 0.01131 0.01391 0.01632 Eigenvalues --- 0.01805 0.01916 0.02047 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02181 0.02186 0.02193 Eigenvalues --- 0.02198 0.02211 0.02219 0.02228 0.02237 Eigenvalues --- 0.02245 0.02261 0.02270 0.02296 0.02417 Eigenvalues --- 0.02495 0.02510 0.03250 0.04625 0.04680 Eigenvalues --- 0.04930 0.05166 0.05454 0.05555 0.05593 Eigenvalues --- 0.05789 0.05940 0.06696 0.06909 0.07214 Eigenvalues --- 0.07446 0.08557 0.08599 0.09769 0.12723 Eigenvalues --- 0.15025 0.15587 0.15761 0.15861 0.15956 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16017 0.16064 0.16170 0.16822 0.18237 Eigenvalues --- 0.18948 0.19450 0.20758 0.22017 0.22124 Eigenvalues --- 0.22392 0.22912 0.23279 0.23389 0.23959 Eigenvalues --- 0.24419 0.24672 0.24885 0.24916 0.25025 Eigenvalues --- 0.25119 0.25247 0.25804 0.25993 0.27330 Eigenvalues --- 0.27750 0.29487 0.29829 0.30760 0.31557 Eigenvalues --- 0.32886 0.33832 0.34454 0.34513 0.34555 Eigenvalues --- 0.34672 0.34767 0.34819 0.35330 0.35406 Eigenvalues --- 0.35420 0.35481 0.35489 0.35500 0.35578 Eigenvalues --- 0.35784 0.35895 0.35979 0.36562 0.36877 Eigenvalues --- 0.40243 0.40394 0.41016 0.41927 0.42440 Eigenvalues --- 0.43014 0.44434 0.45521 0.45973 0.46716 Eigenvalues --- 0.46879 0.46963 0.47582 0.47760 0.48106 Eigenvalues --- 0.48261 0.48943 0.49417 0.51615 0.52273 Eigenvalues --- 0.53077 0.54027 0.54696 0.56600 0.59624 Eigenvalues --- 0.62957 0.68272 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.12861561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74178590D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.176744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976748 6.695599 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387429 9.359494 -0.035676 4 8 0 1.081005 8.426310 4.480075 5 7 0 1.111724 11.204391 5.090344 6 7 0 2.122923 10.931871 5.939928 7 7 0 2.690454 12.624069 4.552352 8 7 0 -0.489790 7.380854 6.490493 9 7 0 3.765626 4.212195 11.970147 10 6 0 3.042704 11.807988 5.577977 11 6 0 1.467081 12.210266 4.272042 12 6 0 -0.110323 10.433979 5.116346 13 6 0 -0.055214 9.193693 4.184461 14 6 0 -1.352950 8.342997 4.379187 15 6 0 -1.366355 7.119123 3.456261 16 6 0 -1.476127 7.894302 5.808611 17 6 0 -2.183975 7.277370 8.050632 18 6 0 -0.864730 7.031734 7.769227 19 6 0 2.980446 4.692243 11.259921 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115424 6.360064 10.059235 22 6 0 0.815441 5.786390 10.908631 23 6 0 2.015158 5.281931 10.387159 24 6 0 2.268671 5.360000 9.011459 25 6 0 1.328012 5.933038 8.170799 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978592 28 6 0 1.300298 9.719484 0.666063 29 6 0 0.336646 10.505356 0.054532 30 6 0 -0.781842 10.868902 0.796896 31 6 0 -0.894628 10.438575 2.108513 32 1 0 4.000352 11.863013 6.078381 33 1 0 0.811868 12.606933 3.508981 34 1 0 0.897432 7.979332 5.329612 35 1 0 -2.211485 8.977558 4.142632 36 1 0 -2.733967 7.070043 8.957437 37 1 0 -1.029322 6.766673 10.479628 38 1 0 0.623698 5.733821 11.974870 39 1 0 3.197037 4.969376 8.608659 40 1 0 1.518850 5.987154 7.104865 41 1 0 1.958415 8.674983 2.423760 42 1 0 0.460284 10.822964 -0.974650 43 1 0 -1.568519 11.481842 0.371002 44 1 0 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6.334065 9.519525 4.972830 5.920003 18 C 2.540625 6.346890 8.769921 4.068077 5.337963 19 C 8.183119 11.567533 12.236234 7.969783 9.163180 20 C 3.979654 7.629977 9.466835 4.744394 6.048686 21 C 4.695207 8.722018 10.824421 6.068595 7.047218 22 C 6.069208 9.946460 11.619642 6.954569 7.955814 23 C 6.759193 10.210620 11.198241 6.756730 7.996748 24 C 6.292590 9.301277 9.892458 5.598772 7.132362 25 C 4.977817 7.982371 8.955959 4.460814 6.109268 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418413 3.621645 2.346607 2.648171 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999576 6.912356 6.800796 4.784150 3.123167 33 H 6.771567 3.403987 5.058938 4.300357 2.134888 34 H 4.096397 4.775264 5.736833 0.977344 3.241015 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244728 10.599357 6.036576 6.843726 37 H 4.419059 8.734807 11.356431 6.572862 7.302178 38 H 6.765842 10.809756 12.669233 7.976877 8.806929 39 H 7.118192 9.739806 9.728984 5.785602 7.456707 40 H 4.922036 7.360975 7.944460 3.609808 5.607460 41 H 6.555247 4.510749 2.588713 2.249470 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111792 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146611 2.310725 6.150207 3.359381 2.072098 45 H 3.494413 3.840666 6.765622 2.719068 2.043568 46 H 4.204344 4.648683 5.471301 2.622580 5.177057 47 H 3.462160 4.386394 6.569940 3.940152 5.954599 48 H 4.608852 3.467869 4.877591 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442872 6.431302 0.000000 9 N 9.176931 11.266734 7.627291 0.000000 10 C 1.320828 1.357194 5.736786 9.953820 0.000000 11 C 2.201424 1.321532 5.663399 11.336370 2.085638 12 C 2.431783 3.599852 3.369547 10.035346 3.470243 13 C 3.293510 4.409253 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724075 15 C 5.734170 6.925571 3.169137 10.357303 6.776941 16 C 4.711393 6.427229 1.304398 8.888105 5.982471 17 C 6.029911 8.036492 2.305430 7.756008 7.345658 18 C 5.242468 7.366263 1.377543 6.858406 6.548452 19 C 8.244430 10.391796 6.482176 1.162487 9.106162 20 C 5.631019 7.867924 2.461142 5.389728 6.855022 21 C 6.548306 8.799799 3.730694 4.829853 7.728863 22 C 7.271416 9.522174 4.875027 3.508347 8.344831 23 C 7.191057 9.402552 5.085691 2.591201 8.171505 24 C 6.364063 8.533946 4.248320 3.508870 7.346052 25 C 5.531456 7.727827 2.867752 4.830974 6.646648 26 C 4.017570 4.363368 4.421439 11.335006 4.647099 27 C 4.389686 4.473323 5.177427 11.500557 4.769592 28 C 5.473596 5.047018 6.526683 12.813680 5.614689 29 C 6.165273 5.500886 7.201882 13.904808 6.287134 30 C 5.906979 5.407486 6.683473 13.777981 6.194172 31 C 4.901907 4.858142 5.358667 12.559364 5.423565 32 H 2.100222 2.150303 6.357748 9.659349 1.081906 33 H 3.230202 2.148954 6.155943 12.279563 3.145742 34 H 3.254505 5.039111 1.905309 8.155646 4.395735 35 H 5.082982 6.123228 3.320565 10.940957 6.138245 36 H 6.899888 8.926159 3.349440 7.712875 8.199927 37 H 6.920578 9.125701 4.072040 5.633696 8.125419 38 H 8.104808 10.336380 5.833606 3.491000 9.146984 39 H 6.620211 8.677821 4.888204 3.492309 7.481675 40 H 5.115878 7.206706 2.520810 5.645304 6.207707 41 H 4.181393 4.545555 4.920040 10.691866 4.576078 42 H 7.112497 6.226186 8.275211 14.906218 7.111687 43 H 6.703890 6.076777 7.445128 14.691529 6.962926 44 H 3.259706 3.955399 4.079939 10.964994 4.116298 45 H 2.521040 4.186136 2.760493 9.208791 3.749573 46 H 5.635032 6.959951 2.985501 9.629243 6.663194 47 H 6.634275 7.914940 3.468628 10.540143 7.738838 48 H 6.076776 6.932282 4.175762 11.318399 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207040 4.782703 4.811569 3.912245 4.669238 18 C 6.669696 4.379746 4.263792 3.667442 4.342918 19 C 10.375038 8.959012 8.918543 8.913519 9.256432 20 C 7.386584 5.359567 5.275883 4.929713 5.473906 21 C 8.379785 6.405385 6.522733 6.142185 6.763155 22 C 9.259327 7.483828 7.588294 7.339740 7.878720 23 C 9.257261 7.670902 7.619828 7.537241 7.927626 24 C 8.368439 6.824718 6.587682 6.593357 6.867907 25 C 7.390754 5.626452 5.332549 5.231805 5.558172 26 C 3.299838 2.514513 1.523586 2.534754 2.994813 27 C 3.724541 3.582691 2.532715 3.619720 3.661283 28 C 4.385761 4.722856 3.806966 4.766732 4.653828 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351270 4.392920 3.848364 4.420313 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855835 3.585849 4.860540 5.904531 34 H 4.398154 2.662018 1.921868 2.469773 3.061720 35 H 4.898877 2.735720 2.167480 1.093485 2.153864 36 H 8.125492 5.740518 5.870852 4.948534 5.668837 37 H 8.625477 6.561896 6.816776 6.309113 7.040276 38 H 10.098970 8.346832 8.551146 8.270993 8.856978 39 H 8.615654 7.279887 6.927879 7.069097 7.210628 40 H 6.837740 5.136405 4.613928 4.607228 4.787282 41 H 4.019426 3.824103 2.724671 3.859929 3.813247 42 H 5.519603 6.130019 5.434766 6.172651 6.057063 43 H 4.996356 5.073721 4.697679 5.095524 5.347243 44 H 2.718741 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069157 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280737 6.755625 27 C 4.868212 7.229870 6.544556 10.511697 7.359632 28 C 6.122550 8.522672 7.897232 11.845922 8.739208 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214728 7.958902 12.719308 9.088072 31 C 4.527935 6.853059 6.606901 11.479756 7.760382 32 H 6.768696 7.947565 7.061815 8.905532 7.158314 33 H 5.721198 7.616161 7.214120 11.288141 8.079306 34 H 2.422901 4.170344 3.155135 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779864 4.033614 2.685885 4.591029 2.151809 41 H 4.884952 7.125616 6.264538 9.745999 6.892769 42 H 7.638021 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776849 8.662130 13.614708 9.866078 44 H 3.376585 5.133030 5.001301 9.872370 6.121701 45 H 2.554309 3.921062 3.532131 8.118774 4.475668 46 H 2.763849 4.791627 4.182425 8.565468 5.078069 47 H 2.689319 4.480373 4.393032 9.430287 5.579060 48 H 3.434345 5.703681 5.399191 10.233748 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029854 9.069998 9.021703 7.912346 6.702383 27 C 8.693038 9.599572 9.351456 8.128483 7.044645 28 C 10.075795 10.982464 10.709931 9.465119 8.405891 29 C 10.838907 11.845225 11.698922 10.508756 9.368175 30 C 10.323015 11.429366 11.445986 10.350491 9.120783 31 C 8.969693 10.099963 10.178105 9.135046 7.873456 32 H 7.941616 8.390489 8.112780 7.341038 6.832585 33 H 9.098850 10.063530 10.119926 9.215074 8.157196 34 H 5.100710 5.995095 5.839869 4.721991 3.527756 35 H 6.800804 8.069980 8.397398 7.540822 6.166302 36 H 2.928275 4.248909 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243794 9.035673 8.656312 7.381270 6.398760 42 H 11.916188 12.911451 12.736223 11.525477 10.406900 43 H 11.054680 12.213233 12.312800 11.263147 10.000798 44 H 7.088531 8.245616 8.554960 7.776863 6.541022 45 H 5.419319 6.517953 6.812218 6.091249 4.901665 46 H 6.433146 7.420161 7.299487 6.144461 4.914607 47 H 6.774072 7.930458 8.086530 7.124216 5.812746 48 H 7.825947 8.928223 8.927639 7.816063 6.534595 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616424 5.599632 6.417023 7.180023 7.193866 33 H 3.148701 3.672825 4.081434 4.071324 3.593893 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294806 8.306129 9.593837 10.024558 9.210675 37 H 8.335392 9.139822 10.509628 11.159133 10.518784 38 H 10.049422 10.624571 12.009679 12.843068 12.381102 39 H 8.133774 8.164790 9.447009 10.583100 10.566907 40 H 5.881136 6.106777 7.445551 8.456888 8.301513 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986489 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321364 3.651429 4.732403 5.437924 5.220939 47 H 4.003988 4.723031 5.635116 5.956178 5.402026 48 H 2.662832 3.187473 3.923727 4.232044 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461401 0.000000 33 H 3.094384 4.161930 0.000000 34 H 4.431121 5.027101 4.973602 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850983 8.752861 8.539073 5.212962 5.205185 37 H 9.142023 8.404836 9.278391 5.630771 6.814913 38 H 11.035625 9.150811 10.906253 7.019736 8.938906 39 H 9.428985 7.387140 9.488310 5.010007 8.078554 40 H 7.113618 6.460436 7.566484 2.739791 5.624299 41 H 3.368901 5.262061 4.237040 3.170740 4.520414 42 H 3.389606 7.959838 4.838295 6.929723 6.060564 43 H 2.135761 7.983219 4.096215 6.552580 4.572749 44 H 2.806687 5.154058 2.676424 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024886 46 H 4.246018 7.406212 6.245682 2.639174 3.062187 47 H 4.424280 8.587438 6.821969 3.870537 2.512196 48 H 3.062405 7.870333 5.725502 3.736734 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305410 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301687 4.959123 4.305557 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801433 10.082440 7.315646 5.415753 42 H 11.087560 12.242258 13.914601 11.558292 9.475451 43 H 9.723636 11.167267 13.133746 11.531770 9.223251 44 H 6.023675 7.103606 9.054948 8.290245 6.096503 45 H 4.826186 5.526008 7.338642 6.660570 4.587168 46 H 5.803033 6.868176 8.444827 6.372293 4.036965 47 H 5.371081 6.958193 8.858598 7.544210 5.157731 48 H 6.700418 8.105693 9.917317 8.081539 5.697126 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490505 6.393065 6.056205 4.762104 4.404146 47 H 4.891492 6.870117 5.981903 4.903616 4.822735 48 H 3.550660 5.128919 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563843825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000025 -0.000006 0.000011 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3130 1512. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3587 1031. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 0.000000650 0.000000207 2 9 0.000000329 0.000001077 0.000000650 3 9 -0.000000346 0.000000474 -0.000000064 4 8 -0.000000128 0.000000001 -0.000000166 5 7 0.000000700 0.000000013 0.000000252 6 7 0.000000779 -0.000000641 0.000000441 7 7 0.000000751 -0.000000481 0.000000434 8 7 -0.000000225 0.000000116 -0.000000081 9 7 -0.000000389 -0.000002103 -0.000001081 10 6 0.000000848 -0.000000774 0.000000287 11 6 0.000000882 0.000000056 0.000000551 12 6 0.000000443 0.000000049 0.000000378 13 6 0.000000077 0.000000348 0.000000172 14 6 -0.000000125 0.000000639 0.000000178 15 6 -0.000000578 0.000000760 -0.000000085 16 6 -0.000000135 0.000000368 -0.000000020 17 6 -0.000000008 0.000000239 -0.000000024 18 6 -0.000000187 -0.000000257 -0.000000040 19 6 -0.000000659 -0.000001578 -0.000001203 20 6 -0.000000222 -0.000000484 -0.000000361 21 6 -0.000000074 -0.000000737 -0.000000318 22 6 0.000000118 -0.000001185 -0.000000614 23 6 -0.000000310 -0.000001345 -0.000000691 24 6 -0.000000514 -0.000001182 -0.000000582 25 6 -0.000000272 -0.000000810 -0.000000527 26 6 0.000000008 0.000000563 0.000000232 27 6 -0.000000124 0.000000410 0.000000014 28 6 -0.000000198 0.000000609 0.000000146 29 6 -0.000000052 0.000000993 0.000000353 30 6 0.000000145 0.000001127 0.000000518 31 6 0.000000118 0.000000948 0.000000474 32 1 0.000000939 -0.000001063 0.000000241 33 1 0.000000886 0.000000203 0.000000758 34 1 -0.000000230 -0.000000093 -0.000000111 35 1 -0.000000001 0.000000916 0.000000345 36 1 0.000000010 0.000000163 0.000000082 37 1 0.000000046 -0.000000506 -0.000000180 38 1 -0.000000049 -0.000001218 -0.000000574 39 1 -0.000000655 -0.000001318 -0.000000937 40 1 -0.000000521 -0.000000634 -0.000000604 41 1 -0.000000276 0.000000139 -0.000000142 42 1 -0.000000064 0.000001131 0.000000408 43 1 0.000000241 0.000001411 0.000000737 44 1 0.000000613 0.000000435 0.000000566 45 1 0.000000476 0.000000044 0.000000391 46 1 -0.000000718 0.000000546 -0.000000288 47 1 -0.000000716 0.000000989 -0.000000104 48 1 -0.000000600 0.000000993 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 RMS 0.000000607 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 0.000000061 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 21 44 DE= -2.86D-11 DEPred=-1.18D-11 R= 2.43D+00 Trust test= 2.43D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00176 0.00290 0.00322 0.00415 0.00585 Eigenvalues --- 0.00807 0.00962 0.01148 0.01385 0.01633 Eigenvalues --- 0.01805 0.01917 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02192 Eigenvalues --- 0.02197 0.02210 0.02219 0.02228 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02420 Eigenvalues --- 0.02495 0.02511 0.03253 0.04633 0.04680 Eigenvalues --- 0.04973 0.05173 0.05452 0.05553 0.05593 Eigenvalues --- 0.05818 0.05962 0.06698 0.06911 0.07228 Eigenvalues --- 0.07442 0.08567 0.08603 0.09790 0.12715 Eigenvalues --- 0.14961 0.15586 0.15764 0.15873 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16017 0.16065 0.16167 0.16802 0.18345 Eigenvalues --- 0.18975 0.19449 0.20742 0.22027 0.22209 Eigenvalues --- 0.22470 0.22915 0.23280 0.23396 0.23955 Eigenvalues --- 0.24427 0.24669 0.24873 0.24917 0.25021 Eigenvalues --- 0.25116 0.25247 0.25801 0.26019 0.27259 Eigenvalues --- 0.27741 0.29483 0.29813 0.30747 0.31538 Eigenvalues --- 0.32878 0.33821 0.34458 0.34512 0.34556 Eigenvalues --- 0.34686 0.34772 0.34819 0.35331 0.35406 Eigenvalues --- 0.35420 0.35480 0.35489 0.35500 0.35580 Eigenvalues --- 0.35783 0.35890 0.35978 0.36568 0.36870 Eigenvalues --- 0.40257 0.40400 0.40960 0.41928 0.42444 Eigenvalues --- 0.43001 0.44445 0.45518 0.46098 0.46732 Eigenvalues --- 0.46878 0.46962 0.47576 0.47758 0.48106 Eigenvalues --- 0.48264 0.48927 0.49447 0.51632 0.52282 Eigenvalues --- 0.53053 0.54029 0.54669 0.56579 0.59622 Eigenvalues --- 0.62899 0.68287 1.26365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.12138190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76222661D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.911412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964495 7.976754 6.695596 2 9 0 -1.994332 10.815291 2.800159 3 9 0 2.387446 9.359518 -0.035668 4 8 0 1.081012 8.426308 4.480075 5 7 0 1.111710 11.204396 5.090344 6 7 0 2.122923 10.931876 5.939912 7 7 0 2.690411 12.624109 4.552363 8 7 0 -0.489786 7.380841 6.490487 9 7 0 3.765612 4.212171 11.970148 10 6 0 3.042686 11.808013 5.577968 11 6 0 1.467042 12.210294 4.272058 12 6 0 -0.110328 10.433969 5.116349 13 6 0 -0.055210 9.193687 4.184460 14 6 0 -1.352943 8.342985 4.379181 15 6 0 -1.366339 7.119111 3.456255 16 6 0 -1.476122 7.894292 5.808605 17 6 0 -2.183968 7.277379 8.050632 18 6 0 -0.864726 7.031732 7.769224 19 6 0 2.980436 4.692224 11.259921 20 6 0 0.122834 6.437032 8.679355 21 6 0 -0.115392 6.360130 10.059243 22 6 0 0.815471 5.786452 10.908640 23 6 0 2.015152 5.281918 10.387159 24 6 0 2.268635 5.359918 9.011450 25 6 0 1.327981 5.932962 8.170789 26 6 0 0.069231 9.646552 2.735066 27 6 0 1.185634 9.289133 1.978595 28 6 0 1.300311 9.719499 0.666069 29 6 0 0.336656 10.505367 0.054537 30 6 0 -0.781836 10.868903 0.796899 31 6 0 -0.894624 10.438572 2.108513 32 1 0 4.000339 11.863044 6.078361 33 1 0 0.811813 12.606965 3.509013 34 1 0 0.897436 7.979326 5.329610 35 1 0 -2.211480 8.977542 4.142623 36 1 0 -2.733958 7.070058 8.957440 37 1 0 -1.029260 6.766800 10.479640 38 1 0 0.623753 5.733938 11.974886 39 1 0 3.196974 4.969237 8.608644 40 1 0 1.518794 5.987027 7.104848 41 1 0 1.958429 8.674995 2.423764 42 1 0 0.460296 10.822979 -0.974643 43 1 0 -1.568515 11.481841 0.371005 44 1 0 -0.941640 11.084340 4.839499 45 1 0 -0.251108 10.109698 6.148898 46 1 0 -0.485578 6.498861 3.638246 47 1 0 -2.260913 6.517494 3.635824 48 1 0 -1.365824 7.427478 2.407922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916599 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634303 4.241120 4.792660 0.000000 5 N 5.441504 3.878640 5.595274 2.844494 0.000000 6 N 5.931748 5.179134 6.184646 3.081327 1.348549 7 N 7.626883 5.318728 5.639093 4.496324 2.190275 8 N 2.553697 5.260954 7.401644 2.757202 4.375474 9 N 9.342769 12.683330 13.135225 9.003734 10.161993 10 C 7.212065 5.837232 6.159333 4.060723 2.081057 11 C 6.590517 4.011686 5.246959 3.809309 1.344501 12 C 4.083896 3.009920 5.825513 2.419677 1.444857 13 C 4.031212 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712545 3.806125 5.594985 2.957447 5.049805 16 C 1.734592 4.225107 7.157484 2.930352 4.262577 17 C 1.713029 6.334055 9.519526 4.972827 5.919989 18 C 2.540625 6.346884 8.769923 4.068075 5.337961 19 C 8.183117 11.567534 12.236242 7.969787 9.163198 20 C 3.979654 7.629973 9.466838 4.744394 6.048689 21 C 4.695208 8.721994 10.824405 6.068573 7.047173 22 C 6.069209 9.946440 11.619629 6.954552 7.955780 23 C 6.759191 10.210620 11.198248 6.756734 7.996762 24 C 6.292588 9.301297 9.892485 5.598799 7.132424 25 C 4.977814 7.982391 8.955986 4.460845 6.109332 26 C 5.260943 2.372442 3.624015 2.357488 3.010146 27 C 6.418412 3.621645 2.346607 2.648172 3.654680 28 C 7.588210 4.075509 1.343088 4.033247 4.670622 29 C 7.835507 3.614969 2.350925 4.945901 5.142831 30 C 6.922656 2.342237 3.607737 4.796067 4.704439 31 C 5.602343 1.352646 4.066184 3.684650 3.674667 32 H 7.999572 6.912342 6.800766 4.784155 3.123166 33 H 6.771535 3.403972 5.058982 4.300386 2.134888 34 H 4.096394 4.775264 5.736834 0.977344 3.241025 35 H 2.843640 2.286194 6.225282 3.355329 4.111040 36 H 2.447689 7.244717 10.599358 6.036572 6.843708 37 H 4.419062 8.734762 11.356398 6.572822 7.302090 38 H 6.765844 10.809724 12.669209 7.976849 8.806868 39 H 7.118189 9.739841 9.729030 5.785647 7.456807 40 H 4.922030 7.361015 7.944509 3.609872 5.607574 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869203 4.502709 2.595631 5.990265 6.111783 43 H 7.364432 2.554682 4.507690 5.765478 5.434405 44 H 4.146581 2.310726 6.150210 3.359381 2.072097 45 H 3.494396 3.840670 6.765619 2.719065 2.043569 46 H 4.204353 4.648688 5.471313 2.622580 5.177063 47 H 3.462177 4.386395 6.569947 3.940151 5.954601 48 H 4.608862 3.467874 4.877596 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442886 6.431318 0.000000 9 N 9.176961 11.266779 7.627291 0.000000 10 C 1.320828 1.357194 5.736804 9.953864 0.000000 11 C 2.201424 1.321532 5.663411 11.336401 2.085638 12 C 2.431784 3.599852 3.369546 10.035350 3.470243 13 C 3.293505 4.409261 2.965304 10.001556 4.286435 14 C 4.606504 5.891242 2.475555 10.044203 5.724078 15 C 5.734167 6.925582 3.169134 10.357297 6.776944 16 C 4.711399 6.427232 1.304398 8.888104 5.982478 17 C 6.029908 8.036479 2.305430 7.756005 7.345654 18 C 5.242475 7.366267 1.377543 6.858405 6.548461 19 C 8.244457 10.391836 6.482175 1.162487 9.106203 20 C 5.631032 7.867938 2.461142 5.389727 6.855041 21 C 6.548267 8.799756 3.730689 4.829853 7.728824 22 C 7.271387 9.522144 4.875022 3.508346 8.344804 23 C 7.191081 9.402585 5.085690 2.591201 8.171540 24 C 6.364141 8.534039 4.248325 3.508869 7.346148 25 C 5.531535 7.727915 2.867759 4.830973 6.646741 26 C 4.017555 4.363370 4.421440 11.335011 4.647090 27 C 4.389664 4.473333 5.177430 11.500564 4.769580 28 C 5.473571 5.047021 6.526685 12.813687 5.614670 29 C 6.165250 5.500879 7.201884 13.904814 6.287112 30 C 5.906960 5.407473 6.683474 13.777985 6.194152 31 C 4.901893 4.858132 5.358667 12.559367 5.423550 32 H 2.100222 2.150303 6.357768 9.659405 1.081906 33 H 3.230202 2.148954 6.155951 12.279589 3.145742 34 H 3.254510 5.039135 1.905310 8.155651 4.395751 35 H 5.082983 6.123224 3.320565 10.940957 6.138245 36 H 6.899884 8.926140 3.349440 7.712868 8.199919 37 H 6.920494 9.125604 4.072028 5.633697 8.125329 38 H 8.104750 10.336314 5.833599 3.490999 9.146923 39 H 6.620331 8.677966 4.888212 3.492307 7.481822 40 H 5.116012 7.206853 2.520823 5.645304 6.207858 41 H 4.181372 4.545573 4.920044 10.691874 4.576070 42 H 7.112473 6.226177 8.275213 14.906224 7.111662 43 H 6.703873 6.076758 7.445128 14.691533 6.962904 44 H 3.259709 3.955393 4.079932 10.964994 4.116297 45 H 2.521046 4.186135 2.760491 9.208790 3.749576 46 H 5.635030 6.959970 2.985495 9.629235 6.663202 47 H 6.634275 7.914948 3.468625 10.540137 7.738843 48 H 6.076768 6.932290 4.175758 11.318392 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380065 1.552339 0.000000 14 C 4.787470 2.541599 1.563881 0.000000 15 C 5.883343 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965565 2.518981 1.503247 2.479215 17 C 7.207020 4.782684 4.811562 3.912246 4.669246 18 C 6.669693 4.379735 4.263789 3.667442 4.342920 19 C 10.375064 8.959014 8.918546 8.913518 9.256427 20 C 7.386590 5.359560 5.275882 4.929713 5.473906 21 C 8.379738 6.405341 6.522709 6.142178 6.763162 22 C 9.259293 7.483793 7.588275 7.339735 7.878725 23 C 9.257282 7.670902 7.619830 7.537241 7.927622 24 C 8.368514 6.824754 6.587706 6.593362 6.867895 25 C 7.390827 5.626491 5.332575 5.231812 5.558159 26 C 3.299847 2.514513 1.523586 2.534755 2.994817 27 C 3.724560 3.582690 2.532715 3.619721 3.661289 28 C 4.385775 4.722856 3.806967 4.766734 4.653835 29 C 4.687434 5.082011 4.350900 5.121835 5.092996 30 C 4.351266 4.392920 3.848365 4.420314 4.634087 31 C 3.660244 3.108411 2.562013 3.123696 3.613550 32 H 3.130640 4.457050 5.211507 6.628398 7.627684 33 H 1.081162 2.855833 3.585865 4.860545 5.904547 34 H 4.398176 2.662019 1.921868 2.469771 3.061716 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125467 5.740498 5.870845 4.948535 5.668847 37 H 8.625382 6.561818 6.816732 6.309098 7.040289 38 H 10.098904 8.346777 8.551116 8.270984 8.856988 39 H 8.615773 7.279950 6.927920 7.069107 7.210610 40 H 6.837867 5.136483 4.613981 4.607241 4.787258 41 H 4.019451 3.824102 2.724671 3.859931 3.813252 42 H 5.519606 6.130018 5.434767 6.172653 6.057070 43 H 4.996346 5.073721 4.697679 5.095525 5.347248 44 H 2.718733 1.091196 2.188471 2.809999 4.220992 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069176 4.220270 2.783101 2.168432 1.092506 47 H 6.834501 4.706990 3.511145 2.170116 1.092910 48 H 5.863059 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607089 5.695922 0.000000 20 C 3.594645 2.534327 1.468769 4.227240 0.000000 21 C 4.719445 3.025702 2.501347 3.715869 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423367 23 C 6.322709 5.203252 4.267216 1.428714 2.798527 24 C 5.541161 4.942216 3.762451 2.451142 2.423824 25 C 4.158090 3.762403 2.485259 3.716554 1.401822 26 C 3.860722 6.240603 5.749113 10.280741 6.755624 27 C 4.868213 7.229869 6.544556 10.511703 7.359634 28 C 6.122552 8.522671 7.897233 11.845929 8.739210 29 C 6.573673 8.983930 8.545517 12.897397 9.538583 30 C 5.869203 8.214723 7.958899 12.719312 9.088071 31 C 4.527934 6.853052 6.606898 11.479759 7.760380 32 H 6.768706 7.947567 7.061830 8.905583 7.158339 33 H 5.721194 7.616134 7.214112 11.288163 8.079307 34 H 2.422900 4.170341 3.155134 7.093132 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603772 2.939271 37 H 4.825918 2.737539 2.728298 4.581524 2.162658 38 H 6.862916 5.066091 4.646227 2.674003 3.406726 39 H 6.183363 5.881618 4.632053 2.674490 3.407309 40 H 3.779871 4.033604 2.685884 4.591029 2.151809 41 H 4.884955 7.125617 6.264540 9.746006 6.892772 42 H 7.638022 10.050821 9.622081 13.914806 10.608963 43 H 6.515101 8.776842 8.662127 13.614711 9.866076 44 H 3.376573 5.133002 5.001284 9.872368 6.121689 45 H 2.554307 3.921042 3.532118 8.118772 4.475659 46 H 2.763849 4.791635 4.182425 8.565461 5.078067 47 H 2.689321 4.480387 4.393037 9.430281 5.579062 48 H 3.434345 5.703689 5.399192 10.233742 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029833 9.069981 9.021705 7.912370 6.702409 27 C 8.693020 9.599557 9.351461 8.128509 7.044672 28 C 10.075777 10.982449 10.709936 9.465146 8.405918 29 C 10.838888 11.845209 11.698925 10.508781 9.368199 30 C 10.322994 11.429349 11.445988 10.350514 9.120806 31 C 8.969671 10.099944 10.178107 9.135068 7.873479 32 H 7.941581 8.390467 8.112824 7.341148 6.832687 33 H 9.098801 10.063493 10.119943 9.215142 8.157261 34 H 5.100691 5.995081 5.839872 4.722015 3.527786 35 H 6.800796 8.069974 8.397398 7.540830 6.166310 36 H 2.928285 4.248913 5.272152 5.287100 4.290822 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158144 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243777 9.035660 8.656319 7.381299 6.398789 42 H 11.916169 12.911436 12.736227 11.525501 10.406924 43 H 11.054658 12.213214 12.312801 11.263168 10.000819 44 H 7.088482 8.245577 8.554956 7.776892 6.541053 45 H 5.419269 6.517913 6.812214 6.091282 4.901702 46 H 6.433155 7.420167 7.299481 6.144444 4.914588 47 H 6.774093 7.930473 8.086526 7.124194 5.812723 48 H 7.825952 8.928226 8.927634 7.816052 6.534585 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616410 5.599613 6.416997 7.179995 7.193842 33 H 3.148725 3.672864 4.081473 4.071351 3.593903 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294801 8.306128 9.593836 10.024555 9.210670 37 H 8.335350 9.139785 10.509591 11.159094 10.518742 38 H 10.049393 10.624544 12.009653 12.843040 12.381072 39 H 8.133816 8.164835 9.447053 10.583142 10.566946 40 H 5.881186 6.106829 7.445600 8.456934 8.301557 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930178 4.986493 4.051489 45 H 3.459966 4.486533 5.711442 6.135410 5.431571 46 H 3.321370 3.651438 4.732414 5.437934 5.220947 47 H 4.003990 4.723037 5.635122 5.956183 5.402030 48 H 2.662836 3.187477 3.923733 4.232051 3.844456 31 32 33 34 35 31 C 0.000000 32 H 6.461383 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027116 4.973625 0.000000 35 H 2.829544 7.117576 4.765970 3.474296 0.000000 36 H 7.850976 8.752860 8.539039 5.212959 5.205185 37 H 9.141980 8.404750 9.278293 5.630736 6.814896 38 H 11.035595 9.150752 10.906185 7.019712 8.938896 39 H 9.429024 7.387306 9.488420 5.010047 8.078566 40 H 7.113663 6.460597 7.566600 2.739856 5.624314 41 H 3.368901 5.262046 4.237084 3.170741 4.520414 42 H 3.389606 7.959806 4.838320 6.929723 6.060563 43 H 2.135761 7.983193 4.096213 6.552579 4.572747 44 H 2.806690 5.154059 2.676412 3.641912 2.556702 45 H 4.104507 4.599347 3.786177 2.555166 3.024893 46 H 4.246024 7.406218 6.245707 2.639169 3.062188 47 H 4.424283 8.587442 6.821978 3.870534 2.512195 48 H 3.062411 7.870328 5.725521 3.736729 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305439 0.000000 38 H 4.707910 2.456627 0.000000 39 H 6.301671 4.959124 4.305556 0.000000 40 H 4.763502 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801399 10.082415 7.315694 5.415810 42 H 11.087558 12.242220 13.914573 11.558334 9.475496 43 H 9.723629 11.167225 13.133716 11.531808 9.223292 44 H 6.023645 7.103522 9.054889 8.290300 6.096569 45 H 4.826164 5.525922 7.338582 6.660627 4.587244 46 H 5.803042 6.868191 8.444837 6.372267 4.036931 47 H 5.371098 6.958227 8.858623 7.544174 5.157684 48 H 6.700427 8.105702 9.917323 8.081524 5.697107 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986483 4.529726 0.000000 45 H 4.562570 7.194422 6.082959 1.772368 0.000000 46 H 3.490515 6.393076 6.056212 4.762102 4.404144 47 H 4.891497 6.870123 5.981906 4.903610 4.822736 48 H 3.550662 5.128926 4.541803 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303223 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560545474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000038 0.000011 -0.000018 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3623 145. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3143 1517. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000035 0.000000554 0.000000358 2 9 0.000000368 0.000001055 0.000000621 3 9 -0.000000306 0.000000443 -0.000000098 4 8 -0.000000039 -0.000000051 -0.000000224 5 7 0.000000574 -0.000000263 0.000000546 6 7 0.000000539 -0.000000367 0.000000188 7 7 0.000001274 -0.000000382 0.000000509 8 7 -0.000000126 -0.000000062 -0.000000227 9 7 -0.000000501 -0.000002028 -0.000001193 10 6 0.000000825 -0.000000774 0.000000274 11 6 0.000000685 -0.000000279 0.000000652 12 6 0.000000612 0.000000219 0.000000311 13 6 0.000000033 0.000000551 0.000000120 14 6 -0.000000229 0.000000403 0.000000077 15 6 -0.000000557 0.000000913 -0.000000030 16 6 -0.000000186 0.000000498 0.000000229 17 6 -0.000000138 0.000000227 -0.000000020 18 6 -0.000000104 -0.000000009 -0.000000133 19 6 -0.000000204 -0.000001835 -0.000000787 20 6 -0.000000189 -0.000000554 -0.000000430 21 6 -0.000000120 -0.000000677 -0.000000376 22 6 -0.000000298 -0.000001089 -0.000000531 23 6 -0.000000316 -0.000001344 -0.000000743 24 6 -0.000000437 -0.000001078 -0.000000889 25 6 -0.000000494 -0.000000689 -0.000000621 26 6 0.000000031 0.000000530 0.000000238 27 6 -0.000000150 0.000000383 0.000000077 28 6 -0.000000282 0.000000660 0.000000140 29 6 0.000000024 0.000000955 0.000000335 30 6 0.000000118 0.000001122 0.000000602 31 6 0.000000055 0.000000965 0.000000470 32 1 0.000000930 -0.000001049 0.000000214 33 1 0.000000823 0.000000301 0.000000618 34 1 -0.000000119 -0.000000245 0.000000028 35 1 -0.000000032 0.000000910 0.000000343 36 1 -0.000000047 0.000000137 0.000000031 37 1 0.000000062 -0.000000611 -0.000000170 38 1 -0.000000074 -0.000001282 -0.000000510 39 1 -0.000000553 -0.000001294 -0.000000949 40 1 -0.000000451 -0.000000578 -0.000000567 41 1 -0.000000290 0.000000126 -0.000000131 42 1 -0.000000075 0.000001131 0.000000404 43 1 0.000000238 0.000001417 0.000000717 44 1 0.000000591 0.000000459 0.000000627 45 1 0.000000489 0.000000035 0.000000316 46 1 -0.000000695 0.000000551 -0.000000277 47 1 -0.000000700 0.000001001 -0.000000101 48 1 -0.000000593 0.000000996 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000607 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 0.000000069 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 45 DE= -4.09D-12 DEPred=-2.91D-11 R= 1.41D-01 Trust test= 1.41D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00172 0.00299 0.00322 0.00419 0.00608 Eigenvalues --- 0.00798 0.00955 0.01129 0.01397 0.01632 Eigenvalues --- 0.01805 0.01916 0.02047 0.02074 0.02079 Eigenvalues --- 0.02139 0.02149 0.02181 0.02186 0.02193 Eigenvalues --- 0.02198 0.02211 0.02219 0.02229 0.02237 Eigenvalues --- 0.02245 0.02261 0.02270 0.02296 0.02417 Eigenvalues --- 0.02495 0.02510 0.03249 0.04625 0.04681 Eigenvalues --- 0.04926 0.05163 0.05455 0.05556 0.05593 Eigenvalues --- 0.05786 0.05944 0.06701 0.06906 0.07220 Eigenvalues --- 0.07449 0.08554 0.08600 0.09769 0.12729 Eigenvalues --- 0.15047 0.15585 0.15756 0.15851 0.15957 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16018 0.16066 0.16172 0.16828 0.18232 Eigenvalues --- 0.18946 0.19430 0.20737 0.22016 0.22104 Eigenvalues --- 0.22391 0.22915 0.23279 0.23392 0.23966 Eigenvalues --- 0.24413 0.24675 0.24868 0.24919 0.25020 Eigenvalues --- 0.25116 0.25255 0.25805 0.25987 0.27327 Eigenvalues --- 0.27751 0.29490 0.29834 0.30774 0.31533 Eigenvalues --- 0.32887 0.33818 0.34453 0.34512 0.34554 Eigenvalues --- 0.34668 0.34761 0.34816 0.35330 0.35407 Eigenvalues --- 0.35420 0.35480 0.35489 0.35498 0.35589 Eigenvalues --- 0.35779 0.35901 0.35978 0.36561 0.36865 Eigenvalues --- 0.40240 0.40402 0.40989 0.41935 0.42440 Eigenvalues --- 0.43011 0.44432 0.45520 0.45964 0.46721 Eigenvalues --- 0.46892 0.46962 0.47583 0.47764 0.48106 Eigenvalues --- 0.48294 0.48957 0.49408 0.51530 0.52253 Eigenvalues --- 0.52999 0.54024 0.54632 0.56592 0.59624 Eigenvalues --- 0.62967 0.68263 1.26340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-9.04459442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72408384D-03 Quartic linear search produced a step of -0.43610. Iteration 1 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 -0.00000 0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 -0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 -0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 -0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 -0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 -0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 0.00000 2.60318 R15 2.19678 -0.00000 -0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 -0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 -0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 -0.00000 -0.00000 -0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 -0.00000 0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 0.00000 2.59102 R30 2.04210 0.00000 -0.00000 0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 -0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 -0.00000 0.00000 2.65017 R34 2.64906 -0.00000 -0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 -0.00000 0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 -0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 -0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 -0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 -0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 -0.00000 -0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 -0.00000 0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 -0.00000 0.00000 2.25675 A6 1.78798 0.00000 0.00000 -0.00000 0.00000 1.78798 A7 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 0.00000 1.95973 A9 2.00997 0.00000 -0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 -0.00000 0.00000 -0.00000 1.96622 A16 1.89861 0.00000 0.00000 -0.00000 0.00000 1.89861 A17 1.85934 0.00000 -0.00000 0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 -0.00000 0.00000 1.92938 A19 1.91255 0.00000 -0.00000 0.00000 0.00000 1.91255 A20 1.89531 -0.00000 -0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 -0.00000 0.00000 0.00000 1.91705 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 0.00000 -0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 -0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 -0.00000 0.00000 0.00000 1.88485 A30 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 -0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 -0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 -0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 -0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 -0.00000 0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 -0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 -0.00000 0.00000 2.24920 A45 1.98996 0.00000 -0.00000 0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 -0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 -0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07520 0.00000 -0.00000 0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 0.00000 2.10846 A52 2.09873 0.00000 0.00000 -0.00000 0.00000 2.09873 A53 2.07585 -0.00000 -0.00000 0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 -0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 -0.00000 0.00000 0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 0.00000 -0.00000 0.00000 2.09505 A59 2.09439 -0.00000 -0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 0.00000 2.09371 A62 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 -0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 -0.00000 0.00000 -0.00000 2.09165 A66 2.10022 -0.00000 -0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 -0.00000 0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 -0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 -0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 -0.00000 0.00000 0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 -0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 -0.00000 -0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 0.00000 -0.00000 0.00000 -0.00000 2.08270 A82 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 -0.00000 -0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 -0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 -0.00000 -0.00000 0.00000 -0.00000 0.00085 D2 3.11756 -0.00000 -0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 -0.00000 0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 -0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 -0.00000 -0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 0.00000 -0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -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 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.222051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976744 6.695595 2 9 0 -1.994332 10.815297 2.800161 3 9 0 2.387438 9.359508 -0.035671 4 8 0 1.081008 8.426307 4.480075 5 7 0 1.111717 11.204392 5.090345 6 7 0 2.122925 10.931870 5.939919 7 7 0 2.690432 12.624089 4.552359 8 7 0 -0.489788 7.380847 6.490490 9 7 0 3.765621 4.212190 11.970149 10 6 0 3.042697 11.807997 5.577970 11 6 0 1.467060 12.210281 4.272054 12 6 0 -0.110325 10.433972 5.116349 13 6 0 -0.055212 9.193689 4.184461 14 6 0 -1.352947 8.342990 4.379184 15 6 0 -1.366347 7.119118 3.456256 16 6 0 -1.476125 7.894295 5.808607 17 6 0 -2.183974 7.277368 8.050629 18 6 0 -0.864729 7.031731 7.769224 19 6 0 2.980442 4.692239 11.259922 20 6 0 0.122832 6.437033 8.679355 21 6 0 -0.115406 6.360104 10.059239 22 6 0 0.815459 5.786430 10.908636 23 6 0 2.015156 5.281928 10.387159 24 6 0 2.268650 5.359955 9.011454 25 6 0 1.327994 5.932994 8.170793 26 6 0 0.069228 9.646552 2.735067 27 6 0 1.185628 9.289129 1.978594 28 6 0 1.300305 9.719493 0.666067 29 6 0 0.336652 10.505364 0.054536 30 6 0 -0.781838 10.868905 0.796899 31 6 0 -0.894625 10.438575 2.108514 32 1 0 4.000348 11.863023 6.078367 33 1 0 0.811837 12.606952 3.509003 34 1 0 0.897433 7.979328 5.329611 35 1 0 -2.211483 8.977550 4.142627 36 1 0 -2.733965 7.070041 8.957435 37 1 0 -1.029287 6.766748 10.479634 38 1 0 0.623731 5.733894 11.974879 39 1 0 3.197001 4.969299 8.608651 40 1 0 1.518817 5.987080 7.104855 41 1 0 1.958422 8.674989 2.423763 42 1 0 0.460291 10.822975 -0.974645 43 1 0 -1.568516 11.481844 0.371005 44 1 0 -0.941634 11.084347 4.839498 45 1 0 -0.251108 10.109702 6.148898 46 1 0 -0.485586 6.498867 3.638245 47 1 0 -2.260922 6.517502 3.635826 48 1 0 -1.365833 7.427486 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916606 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441517 3.878644 5.595276 2.844491 0.000000 6 N 5.931756 5.179138 6.184656 3.081328 1.348549 7 N 7.626897 5.318734 5.639088 4.496314 2.190276 8 N 2.553697 5.260953 7.401642 2.757201 4.375468 9 N 9.342769 12.683326 13.135219 9.003729 10.161978 10 C 7.212075 5.837237 6.159337 4.060718 2.081057 11 C 6.590533 4.011692 5.246951 3.809300 1.344500 12 C 4.083909 3.009920 5.825514 2.419677 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874924 2.437470 3.842909 15 C 3.712538 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334061 9.519526 4.972829 5.919998 18 C 2.540625 6.346886 8.769922 4.068076 5.337962 19 C 8.183118 11.567531 12.236236 7.969783 9.163184 20 C 3.979654 7.629974 9.466836 4.744393 6.048685 21 C 4.695208 8.722002 10.824411 6.068581 7.047188 22 C 6.069209 9.946447 11.619633 6.954557 7.955790 23 C 6.759192 10.210618 11.198243 6.756730 7.996751 24 C 6.292588 9.301287 9.892472 5.598786 7.132393 25 C 4.977815 7.982381 8.955974 4.460831 6.109302 26 C 5.260947 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033246 4.670624 29 C 7.835509 3.614970 2.350925 4.945901 5.142835 30 C 6.922660 2.342237 3.607737 4.796067 4.704443 31 C 5.602348 1.352646 4.066185 3.684650 3.674671 32 H 7.999580 6.912348 6.800774 4.784151 3.123167 33 H 6.771553 3.403978 5.058965 4.300376 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241020 35 H 2.843641 2.286194 6.225282 3.355329 4.111041 36 H 2.447688 7.244724 10.599358 6.036574 6.843721 37 H 4.419061 8.734779 11.356410 6.572837 7.302124 38 H 6.765843 10.809734 12.669217 7.976859 8.806888 39 H 7.118190 9.739825 9.729010 5.785626 7.456760 40 H 4.922033 7.360998 7.944488 3.609844 5.607524 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869206 4.502709 2.595631 5.990264 6.111787 43 H 7.364437 2.554682 4.507690 5.765478 5.434409 44 H 4.146600 2.310726 6.150208 3.359381 2.072097 45 H 3.494409 3.840668 6.765620 2.719067 2.043568 46 H 4.204347 4.648685 5.471307 2.622579 5.177060 47 H 3.462166 4.386394 6.569943 3.940151 5.954600 48 H 4.608856 3.467871 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442878 6.431309 0.000000 9 N 9.176940 11.266751 7.627291 0.000000 10 C 1.320828 1.357194 5.736794 9.953836 0.000000 11 C 2.201424 1.321532 5.663404 11.336380 2.085638 12 C 2.431784 3.599852 3.369544 10.035343 3.470243 13 C 3.293506 4.409257 2.965303 10.001551 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734167 6.925576 3.169137 10.357301 6.776941 16 C 4.711397 6.427231 1.304398 8.888104 5.982475 17 C 6.029914 8.036489 2.305430 7.756006 7.345661 18 C 5.242473 7.366265 1.377543 6.858405 6.548457 19 C 8.244438 10.391812 6.482175 1.162487 9.106177 20 C 5.631024 7.867930 2.461142 5.389728 6.855031 21 C 6.548280 8.799770 3.730690 4.829853 7.728837 22 C 7.271394 9.522151 4.875024 3.508347 8.344810 23 C 7.191065 9.402565 5.085690 2.591201 8.171519 24 C 6.364102 8.533995 4.248323 3.508869 7.346101 25 C 5.531498 7.727875 2.867757 4.830973 6.646698 26 C 4.017560 4.363368 4.421439 11.335006 4.647092 27 C 4.389671 4.473327 5.177428 11.500558 4.769582 28 C 5.473579 5.047018 6.526684 12.813682 5.614675 29 C 6.165258 5.500881 7.201883 13.904809 6.287119 30 C 5.906967 5.407477 6.683473 13.777981 6.194159 31 C 4.901898 4.858136 5.358666 12.559363 5.423555 32 H 2.100222 2.150303 6.357757 9.659371 1.081906 33 H 3.230202 2.148954 6.155946 12.279571 3.145742 34 H 3.254506 5.039124 1.905309 8.155646 4.395742 35 H 5.082983 6.123226 3.320565 10.940957 6.138245 36 H 6.899892 8.926154 3.349440 7.712871 8.199929 37 H 6.920527 9.125641 4.072032 5.633697 8.125364 38 H 8.104769 10.336336 5.833601 3.491000 9.146943 39 H 6.620273 8.677898 4.888209 3.492308 7.481753 40 H 5.115953 7.206789 2.520819 5.645303 6.207791 41 H 4.181378 4.545563 4.920041 10.691868 4.576070 42 H 7.112482 6.226179 8.275211 14.906219 7.111670 43 H 6.703880 6.076765 7.445127 14.691529 6.962912 44 H 3.259708 3.955396 4.079933 10.964989 4.116298 45 H 2.521044 4.186136 2.760490 9.208785 3.749575 46 H 5.635029 6.959960 2.985499 9.629241 6.663196 47 H 6.634275 7.914944 3.468628 10.540143 7.738840 48 H 6.076770 6.932285 4.175761 11.318397 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552339 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965568 2.518982 1.503247 2.479215 17 C 7.207032 4.782695 4.811566 3.912246 4.669242 18 C 6.669694 4.379740 4.263790 3.667442 4.342919 19 C 10.375046 8.959008 8.918542 8.913518 9.256431 20 C 7.386585 5.359561 5.275881 4.929713 5.473907 21 C 8.379754 6.405356 6.522717 6.142180 6.763160 22 C 9.259302 7.483804 7.588281 7.339737 7.878724 23 C 9.257268 7.670898 7.619827 7.537241 7.927626 24 C 8.368478 6.824735 6.587694 6.593360 6.867902 25 C 7.390794 5.626472 5.332563 5.231809 5.558166 26 C 3.299843 2.514513 1.523586 2.534754 2.994815 27 C 3.724552 3.582690 2.532715 3.619720 3.661286 28 C 4.385769 4.722856 3.806966 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121834 5.092993 30 C 4.351268 4.392920 3.848365 4.420314 4.634084 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627681 33 H 1.081162 2.855834 3.585859 4.860543 5.904541 34 H 4.398166 2.662018 1.921868 2.469773 3.061719 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125483 5.740511 5.870850 4.948534 5.668840 37 H 8.625418 6.561848 6.816748 6.309103 7.040284 38 H 10.098926 8.346796 8.551126 8.270987 8.856985 39 H 8.615718 7.279920 6.927901 7.069103 7.210619 40 H 6.837812 5.136449 4.613958 4.607236 4.787269 41 H 4.019441 3.824102 2.724671 3.859930 3.813249 42 H 5.519605 6.130019 5.434767 6.172652 6.057066 43 H 4.996350 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069167 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715869 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541160 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762405 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749114 10.280737 6.755623 27 C 4.868213 7.229869 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897232 11.845924 8.739209 29 C 6.573673 8.983931 8.545517 12.897392 9.538582 30 C 5.869204 8.214726 7.958900 12.719308 9.088070 31 C 4.527934 6.853056 6.606899 11.479755 7.760380 32 H 6.768702 7.947572 7.061824 8.905552 7.158326 33 H 5.721197 7.616149 7.214115 11.288148 8.079305 34 H 2.422901 4.170343 3.155134 7.093128 3.768217 35 H 2.118887 4.261908 4.330377 9.796727 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825921 2.737535 2.728299 4.581524 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183361 5.881621 4.632053 2.674491 3.407309 40 H 3.779869 4.033608 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264538 9.746001 6.892770 42 H 7.638022 10.050822 9.622081 13.914801 10.608962 43 H 6.515102 8.776846 8.662128 13.614708 9.866076 44 H 3.376579 5.133017 5.001291 9.872364 6.121692 45 H 2.554309 3.921055 3.532124 8.118768 4.475661 46 H 2.763849 4.791630 4.182425 8.565466 5.078069 47 H 2.689320 4.480379 4.393036 9.430287 5.579063 48 H 3.434345 5.703685 5.399192 10.233746 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029840 9.069986 9.021702 7.912358 6.702397 27 C 8.693026 9.599561 9.351457 8.128497 7.044660 28 C 10.075783 10.982453 10.709932 9.465133 8.405906 29 C 10.838894 11.845214 11.698922 10.508769 9.368188 30 C 10.323001 11.429354 11.445985 10.350503 9.120795 31 C 8.969678 10.099950 10.178104 9.135057 7.873469 32 H 7.941593 8.390471 8.112798 7.341094 6.832640 33 H 9.098818 10.063504 10.119931 9.215109 8.157231 34 H 5.100697 5.995085 5.839869 4.722003 3.527772 35 H 6.800799 8.069976 8.397398 7.540826 6.166306 36 H 2.928282 4.248912 5.272154 5.287104 4.290826 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243783 9.035664 8.656314 7.381285 6.398776 42 H 11.916175 12.911440 12.736224 11.525489 10.406913 43 H 11.054665 12.213220 12.312799 11.263158 10.000809 44 H 7.088500 8.245590 8.554954 7.776877 6.541038 45 H 5.419287 6.517926 6.812211 6.091265 4.901684 46 H 6.433152 7.420166 7.299486 6.144454 4.914598 47 H 6.774086 7.930469 8.086531 7.124206 5.812735 48 H 7.825951 8.928226 8.927638 7.816058 6.534590 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616414 5.599617 6.417004 7.180003 7.193850 33 H 3.148716 3.672850 4.081459 4.071341 3.593900 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335366 9.139799 10.509605 11.159109 10.518758 38 H 10.049403 10.624553 12.009662 12.843050 12.381082 39 H 8.133797 8.164815 9.447033 10.583123 10.566928 40 H 5.881164 6.106807 7.445579 8.456914 8.301538 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651433 4.732408 5.437929 5.220943 47 H 4.003989 4.723034 5.635118 5.956180 5.402028 48 H 2.662833 3.187475 3.923730 4.232047 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461389 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027107 4.973616 0.000000 35 H 2.829544 7.117576 4.765974 3.474297 0.000000 36 H 7.850981 8.752868 8.539058 5.212961 5.205185 37 H 9.141996 8.404784 9.278330 5.630749 6.814902 38 H 11.035605 9.150772 10.906208 7.019720 8.938899 39 H 9.429006 7.387228 9.488370 5.010028 8.078561 40 H 7.113644 6.460525 7.566550 2.739828 5.624308 41 H 3.368901 5.262048 4.237067 3.170741 4.520414 42 H 3.389606 7.959816 4.838311 6.929723 6.060564 43 H 2.135761 7.983203 4.096215 6.552580 4.572748 44 H 2.806689 5.154059 2.676416 3.641913 2.556705 45 H 4.104506 4.599346 3.786180 2.555166 3.024891 46 H 4.246020 7.406212 6.245697 2.639172 3.062187 47 H 4.424281 8.587439 6.821975 3.870536 2.512196 48 H 3.062408 7.870327 5.725513 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305429 0.000000 38 H 4.707906 2.456626 0.000000 39 H 6.301676 4.959124 4.305556 0.000000 40 H 4.763508 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801412 10.082424 7.315672 5.415786 42 H 11.087560 12.242234 13.914583 11.558315 9.475477 43 H 9.723633 11.167241 13.133726 11.531791 9.223274 44 H 6.023663 7.103554 9.054909 8.290273 6.096540 45 H 4.826179 5.525955 7.338603 6.660599 4.587211 46 H 5.803036 6.868185 8.444835 6.372281 4.036947 47 H 5.371088 6.958214 8.858615 7.544192 5.157706 48 H 6.700422 8.105698 9.917321 8.081532 5.697117 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562571 7.194422 6.082958 1.772368 0.000000 46 H 3.490509 6.393070 6.056208 4.762102 4.404145 47 H 4.891494 6.870119 5.981904 4.903613 4.822736 48 H 3.550660 5.128922 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563051069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000010 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3116 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3128 1504. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 0.000000624 0.000000228 2 9 0.000000318 0.000001081 0.000000655 3 9 -0.000000354 0.000000467 -0.000000053 4 8 -0.000000108 -0.000000017 -0.000000084 5 7 0.000000588 -0.000000069 0.000000355 6 7 0.000000768 -0.000000612 0.000000357 7 7 0.000000874 -0.000000514 0.000000544 8 7 -0.000000177 0.000000003 -0.000000136 9 7 -0.000000489 -0.000002043 -0.000001171 10 6 0.000000863 -0.000000652 0.000000257 11 6 0.000000949 -0.000000005 0.000000485 12 6 0.000000419 0.000000117 0.000000376 13 6 0.000000028 0.000000313 0.000000158 14 6 -0.000000154 0.000000629 0.000000163 15 6 -0.000000578 0.000000797 -0.000000081 16 6 -0.000000200 0.000000431 0.000000022 17 6 -0.000000031 0.000000211 0.000000035 18 6 -0.000000162 -0.000000147 -0.000000066 19 6 -0.000000179 -0.000001862 -0.000000770 20 6 -0.000000204 -0.000000518 -0.000000359 21 6 -0.000000100 -0.000000725 -0.000000395 22 6 -0.000000278 -0.000001034 -0.000000506 23 6 -0.000000400 -0.000001289 -0.000000833 24 6 -0.000000447 -0.000001142 -0.000000913 25 6 -0.000000422 -0.000000705 -0.000000561 26 6 0.000000011 0.000000566 0.000000232 27 6 -0.000000146 0.000000406 0.000000039 28 6 -0.000000183 0.000000620 0.000000108 29 6 -0.000000045 0.000000975 0.000000365 30 6 0.000000133 0.000001130 0.000000533 31 6 0.000000136 0.000000941 0.000000468 32 1 0.000000908 -0.000001071 0.000000230 33 1 0.000000856 0.000000217 0.000000712 34 1 -0.000000159 -0.000000109 -0.000000167 35 1 -0.000000008 0.000000902 0.000000351 36 1 -0.000000013 0.000000173 0.000000053 37 1 0.000000077 -0.000000553 -0.000000172 38 1 -0.000000035 -0.000001252 -0.000000506 39 1 -0.000000577 -0.000001337 -0.000000934 40 1 -0.000000485 -0.000000624 -0.000000576 41 1 -0.000000272 0.000000131 -0.000000136 42 1 -0.000000068 0.000001132 0.000000406 43 1 0.000000242 0.000001411 0.000000731 44 1 0.000000603 0.000000457 0.000000598 45 1 0.000000480 0.000000008 0.000000364 46 1 -0.000000712 0.000000541 -0.000000286 47 1 -0.000000703 0.000001003 -0.000000096 48 1 -0.000000599 0.000000990 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000032 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 46 DE= 2.41D-11 DEPred=-2.22D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00289 0.00322 0.00414 0.00582 Eigenvalues --- 0.00805 0.00962 0.01146 0.01388 0.01633 Eigenvalues --- 0.01805 0.01917 0.02049 0.02075 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02192 Eigenvalues --- 0.02198 0.02211 0.02219 0.02229 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02420 Eigenvalues --- 0.02495 0.02511 0.03254 0.04634 0.04680 Eigenvalues --- 0.04968 0.05170 0.05456 0.05554 0.05594 Eigenvalues --- 0.05811 0.05963 0.06703 0.06912 0.07229 Eigenvalues --- 0.07446 0.08567 0.08604 0.09796 0.12721 Eigenvalues --- 0.14972 0.15589 0.15765 0.15875 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16015 Eigenvalues --- 0.16018 0.16067 0.16172 0.16802 0.18345 Eigenvalues --- 0.18964 0.19435 0.20760 0.22028 0.22211 Eigenvalues --- 0.22481 0.22921 0.23277 0.23394 0.23962 Eigenvalues --- 0.24427 0.24676 0.24862 0.24921 0.25017 Eigenvalues --- 0.25115 0.25256 0.25802 0.26017 0.27263 Eigenvalues --- 0.27743 0.29489 0.29817 0.30756 0.31524 Eigenvalues --- 0.32874 0.33809 0.34458 0.34511 0.34555 Eigenvalues --- 0.34687 0.34763 0.34818 0.35331 0.35410 Eigenvalues --- 0.35420 0.35479 0.35489 0.35497 0.35590 Eigenvalues --- 0.35779 0.35899 0.35977 0.36577 0.36868 Eigenvalues --- 0.40261 0.40413 0.41042 0.41946 0.42441 Eigenvalues --- 0.43005 0.44469 0.45521 0.46015 0.46725 Eigenvalues --- 0.46878 0.46961 0.47580 0.47761 0.48107 Eigenvalues --- 0.48305 0.48936 0.49426 0.51608 0.52272 Eigenvalues --- 0.52956 0.54029 0.54627 0.56568 0.59617 Eigenvalues --- 0.62920 0.68252 1.26386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.28075457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76404283D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25675 0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.860841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964496 7.976757 6.695598 2 9 0 -1.994333 10.815291 2.800158 3 9 0 2.387445 9.359514 -0.035668 4 8 0 1.081010 8.426309 4.480076 5 7 0 1.111711 11.204396 5.090345 6 7 0 2.122920 10.931877 5.939917 7 7 0 2.690418 12.624103 4.552362 8 7 0 -0.489787 7.380842 6.490488 9 7 0 3.765615 4.212172 11.970145 10 6 0 3.042688 11.808010 5.577971 11 6 0 1.467048 12.210289 4.272056 12 6 0 -0.110328 10.433972 5.116348 13 6 0 -0.055211 9.193688 4.184461 14 6 0 -1.352945 8.342986 4.379182 15 6 0 -1.366340 7.119113 3.456257 16 6 0 -1.476123 7.894294 5.808607 17 6 0 -2.183968 7.277381 8.050633 18 6 0 -0.864727 7.031734 7.769225 19 6 0 2.980438 4.692225 11.259919 20 6 0 0.122834 6.437033 8.679355 21 6 0 -0.115396 6.360120 10.059241 22 6 0 0.815467 5.786442 10.908638 23 6 0 2.015154 5.281919 10.387158 24 6 0 2.268640 5.359930 9.011449 25 6 0 1.327985 5.932974 8.170789 26 6 0 0.069230 9.646552 2.735066 27 6 0 1.185633 9.289131 1.978595 28 6 0 1.300310 9.719496 0.666069 29 6 0 0.336656 10.505364 0.054536 30 6 0 -0.781837 10.868901 0.796897 31 6 0 -0.894625 10.438571 2.108512 32 1 0 4.000339 11.863040 6.078367 33 1 0 0.811823 12.606959 3.509006 34 1 0 0.897435 7.979328 5.329611 35 1 0 -2.211481 8.977544 4.142624 36 1 0 -2.733958 7.070061 8.957442 37 1 0 -1.029269 6.766781 10.479638 38 1 0 0.623746 5.733919 11.974882 39 1 0 3.196983 4.969257 8.608644 40 1 0 1.518801 5.987047 7.104849 41 1 0 1.958427 8.674994 2.423765 42 1 0 0.460295 10.822975 -0.974644 43 1 0 -1.568516 11.481838 0.371002 44 1 0 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6.334056 9.519526 4.972826 5.919988 18 C 2.540625 6.346885 8.769922 4.068075 5.337960 19 C 8.183118 11.567535 12.236238 7.969786 9.163196 20 C 3.979654 7.629974 9.466836 4.744393 6.048688 21 C 4.695208 8.721998 10.824406 6.068576 7.047180 22 C 6.069209 9.946444 11.619629 6.954554 7.955786 23 C 6.759192 10.210620 11.198244 6.756732 7.996760 24 C 6.292588 9.301293 9.892478 5.598794 7.132415 25 C 4.977814 7.982387 8.955980 4.460839 6.109322 26 C 5.260943 2.372442 3.624015 2.357488 3.010147 27 C 6.418412 3.621645 2.346607 2.648172 3.654680 28 C 7.588211 4.075509 1.343088 4.033246 4.670623 29 C 7.835507 3.614969 2.350925 4.945901 5.142833 30 C 6.922657 2.342237 3.607737 4.796067 4.704442 31 C 5.602344 1.352646 4.066185 3.684650 3.674670 32 H 7.999568 6.912346 6.800772 4.784154 3.123167 33 H 6.771538 3.403976 5.058972 4.300381 2.134888 34 H 4.096394 4.775264 5.736834 0.977344 3.241023 35 H 2.843640 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244718 10.599358 6.036571 6.843708 37 H 4.419062 8.734770 11.356402 6.572827 7.302103 38 H 6.765844 10.809730 12.669211 7.976853 8.806878 39 H 7.118189 9.739835 9.729020 5.785639 7.456792 40 H 4.922031 7.361008 7.944499 3.609861 5.607556 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869204 4.502709 2.595631 5.990264 6.111785 43 H 7.364433 2.554682 4.507690 5.765478 5.434408 44 H 4.146584 2.310726 6.150209 3.359381 2.072097 45 H 3.494395 3.840669 6.765619 2.719066 2.043569 46 H 4.204354 4.648686 5.471312 2.622580 5.177061 47 H 3.462178 4.386394 6.569946 3.940151 5.954601 48 H 4.608862 3.467872 4.877596 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442884 6.431315 0.000000 9 N 9.176957 11.266772 7.627291 0.000000 10 C 1.320828 1.357194 5.736801 9.953858 0.000000 11 C 2.201424 1.321532 5.663409 11.336396 2.085638 12 C 2.431784 3.599852 3.369547 10.035351 3.470243 13 C 3.293506 4.409260 2.965304 10.001555 4.286435 14 C 4.606505 5.891242 2.475555 10.044203 5.724078 15 C 5.734168 6.925579 3.169133 10.357296 6.776943 16 C 4.711397 6.427231 1.304397 8.888105 5.982475 17 C 6.029905 8.036478 2.305430 7.756006 7.345651 18 C 5.242472 7.366264 1.377543 6.858406 6.548458 19 C 8.244454 10.391830 6.482176 1.162487 9.106196 20 C 5.631029 7.867935 2.461142 5.389728 6.855037 21 C 6.548271 8.799761 3.730689 4.829853 7.728828 22 C 7.271391 9.522148 4.875023 3.508347 8.344807 23 C 7.191077 9.402579 5.085690 2.591201 8.171534 24 C 6.364129 8.534024 4.248324 3.508870 7.346133 25 C 5.531523 7.727901 2.867757 4.830974 6.646726 26 C 4.017558 4.363370 4.421440 11.335009 4.647092 27 C 4.389669 4.473330 5.177429 11.500561 4.769582 28 C 5.473576 5.047020 6.526685 12.813684 5.614673 29 C 6.165255 5.500881 7.201883 13.904812 6.287117 30 C 5.906965 5.407476 6.683474 13.777984 6.194157 31 C 4.901897 4.858135 5.358667 12.559367 5.423554 32 H 2.100222 2.150303 6.357765 9.659396 1.081906 33 H 3.230202 2.148954 6.155950 12.279586 3.145742 34 H 3.254510 5.039131 1.905310 8.155649 4.395748 35 H 5.082983 6.123225 3.320565 10.940958 6.138245 36 H 6.899880 8.926139 3.349440 7.712870 8.199916 37 H 6.920505 9.125618 4.072030 5.633698 8.125341 38 H 8.104758 10.336323 5.833601 3.491000 9.146931 39 H 6.620313 8.677943 4.888210 3.492308 7.481800 40 H 5.115992 7.206830 2.520820 5.645304 6.207834 41 H 4.181376 4.545568 4.920043 10.691870 4.576071 42 H 7.112478 6.226179 8.275212 14.906222 7.111668 43 H 6.703877 6.076763 7.445128 14.691533 6.962910 44 H 3.259708 3.955394 4.079934 10.964997 4.116297 45 H 2.521045 4.186135 2.760493 9.208793 3.749575 46 H 5.635030 6.959965 2.985495 9.629233 6.663200 47 H 6.634275 7.914947 3.468624 10.540135 7.738842 48 H 6.076770 6.932288 4.175758 11.318391 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380063 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883340 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965565 2.518981 1.503247 2.479215 17 C 7.207021 4.782685 4.811562 3.912246 4.669246 18 C 6.669693 4.379737 4.263789 3.667442 4.342919 19 C 10.375060 8.959015 8.918545 8.913518 9.256426 20 C 7.386588 5.359562 5.275881 4.929713 5.473904 21 C 8.379745 6.405348 6.522713 6.142179 6.763160 22 C 9.259298 7.483799 7.588278 7.339735 7.878723 23 C 9.257279 7.670903 7.619830 7.537240 7.927621 24 C 8.368502 6.824749 6.587701 6.593360 6.867894 25 C 7.390816 5.626485 5.332570 5.231809 5.558159 26 C 3.299846 2.514513 1.523586 2.534755 2.994817 27 C 3.724556 3.582690 2.532715 3.619721 3.661288 28 C 4.385772 4.722855 3.806966 4.766734 4.653834 29 C 4.687433 5.082011 4.350900 5.121835 5.092995 30 C 4.351268 4.392920 3.848365 4.420314 4.634086 31 C 3.660246 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211507 6.628397 7.627684 33 H 1.081162 2.855834 3.585862 4.860544 5.904544 34 H 4.398172 2.662019 1.921868 2.469772 3.061716 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125468 5.740499 5.870845 4.948535 5.668846 37 H 8.625396 6.561831 6.816739 6.309101 7.040287 38 H 10.098914 8.346787 8.551120 8.270985 8.856985 39 H 8.615754 7.279941 6.927913 7.069104 7.210609 40 H 6.837847 5.136472 4.613972 4.607238 4.787259 41 H 4.019445 3.824102 2.724671 3.859931 3.813252 42 H 5.519606 6.130018 5.434766 6.172653 6.057069 43 H 4.996349 5.073721 4.697679 5.095524 5.347247 44 H 2.718734 1.091196 2.188471 2.810000 4.220992 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069172 4.220269 2.783100 2.168432 1.092506 47 H 6.834500 4.706990 3.511145 2.170116 1.092910 48 H 5.863056 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715870 1.402410 22 C 5.975345 4.403147 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942217 3.762451 2.451143 2.423824 25 C 4.158089 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240603 5.749113 10.280740 6.755624 27 C 4.868213 7.229868 6.544556 10.511701 7.359632 28 C 6.122552 8.522671 7.897233 11.845926 8.739209 29 C 6.573673 8.983930 8.545517 12.897395 9.538582 30 C 5.869203 8.214723 7.958899 12.719311 9.088071 31 C 4.527934 6.853053 6.606898 11.479759 7.760380 32 H 6.768703 7.947563 7.061825 8.905575 7.158333 33 H 5.721195 7.616137 7.214113 11.288160 8.079307 34 H 2.422900 4.170341 3.155133 7.093130 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825920 2.737537 2.728299 4.581525 2.162659 38 H 6.862917 5.066090 4.646227 2.674004 3.406726 39 H 6.183362 5.881619 4.632053 2.674491 3.407309 40 H 3.779869 4.033606 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746003 6.892770 42 H 7.638022 10.050821 9.622081 13.914804 10.608962 43 H 6.515102 8.776843 8.662127 13.614711 9.866076 44 H 3.376575 5.133005 5.001287 9.872371 6.121692 45 H 2.554306 3.921043 3.532120 8.118775 4.475661 46 H 2.763849 4.791635 4.182425 8.565459 5.078066 47 H 2.689321 4.480387 4.393036 9.430280 5.579060 48 H 3.434345 5.703689 5.399192 10.233741 6.521345 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029836 9.069983 9.021704 7.912365 6.702403 27 C 8.693022 9.599558 9.351459 8.128503 7.044666 28 C 10.075779 10.982450 10.709933 9.465139 8.405912 29 C 10.838890 11.845211 11.698924 10.508775 9.368194 30 C 10.322997 11.429351 11.445987 10.350509 9.120801 31 C 8.969674 10.099947 10.178106 9.135063 7.873475 32 H 7.941584 8.390469 8.112817 7.341130 6.832671 33 H 9.098809 10.063499 10.119940 9.215131 8.157250 34 H 5.100692 5.995082 5.839870 4.722010 3.527780 35 H 6.800798 8.069975 8.397398 7.540828 6.166308 36 H 2.928284 4.248913 5.272154 5.287102 4.290824 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243779 9.035660 8.656316 7.381292 6.398783 42 H 11.916171 12.911437 12.736225 11.525495 10.406919 43 H 11.054661 12.213217 12.312801 11.263164 10.000815 44 H 7.088491 8.245585 8.554958 7.776889 6.541049 45 H 5.419278 6.517921 6.812216 6.091279 4.901698 46 H 6.433152 7.420164 7.299480 6.144444 4.914588 47 H 6.774089 7.930470 8.086525 7.124194 5.812724 48 H 7.825950 8.928224 8.927633 7.816051 6.534584 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616413 5.599617 6.417002 7.180001 7.193848 33 H 3.148721 3.672856 4.081465 4.071346 3.593902 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294801 8.306128 9.593836 10.024555 9.210670 37 H 8.335357 9.139790 10.509596 11.159100 10.518749 38 H 10.049397 10.624547 12.009656 12.843044 12.381077 39 H 8.133808 8.164826 9.447044 10.583133 10.566938 40 H 5.881177 6.106820 7.445590 8.456925 8.301548 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486533 5.711442 6.135410 5.431571 46 H 3.321369 3.651437 4.732412 5.437932 5.220946 47 H 4.003990 4.723036 5.635121 5.956182 5.402029 48 H 2.662835 3.187477 3.923733 4.232050 3.844455 31 32 33 34 35 31 C 0.000000 32 H 6.461387 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027113 4.973621 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850977 8.752855 8.539043 5.212959 5.205185 37 H 9.141987 8.404760 9.278309 5.630740 6.814900 38 H 11.035600 9.150759 10.906196 7.019715 8.938898 39 H 9.429017 7.387281 9.488403 5.010040 8.078563 40 H 7.113654 6.460572 7.566581 2.739845 5.624310 41 H 3.368901 5.262049 4.237074 3.170741 4.520415 42 H 3.389606 7.959813 4.838315 6.929723 6.060564 43 H 2.135761 7.983199 4.096215 6.552580 4.572748 44 H 2.806689 5.154058 2.676414 3.641913 2.556703 45 H 4.104507 4.599347 3.786179 2.555167 3.024891 46 H 4.246023 7.406216 6.245702 2.639169 3.062188 47 H 4.424282 8.587441 6.821977 3.870534 2.512196 48 H 3.062410 7.870329 5.725518 3.736729 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305434 0.000000 38 H 4.707908 2.456627 0.000000 39 H 6.301674 4.959124 4.305557 0.000000 40 H 4.763505 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801403 10.082417 7.315684 5.415799 42 H 11.087558 12.242226 13.914577 11.558325 9.475487 43 H 9.723630 11.167232 13.133721 11.531801 9.223284 44 H 6.023649 7.103536 9.054900 8.290292 6.096559 45 H 4.826165 5.525936 7.338593 6.660620 4.587234 46 H 5.803042 6.868188 8.444834 6.372267 4.036933 47 H 5.371097 6.958222 8.858618 7.544176 5.157689 48 H 6.700427 8.105700 9.917321 8.081523 5.697107 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986482 4.529726 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490513 6.393074 6.056211 4.762102 4.404144 47 H 4.891497 6.870122 5.981905 4.903612 4.822736 48 H 3.550662 5.128925 4.541801 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561584323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000002 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2602 446. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000031 0.000000616 0.000000275 2 9 0.000000355 0.000001070 0.000000640 3 9 -0.000000329 0.000000449 -0.000000076 4 8 -0.000000117 -0.000000009 -0.000000112 5 7 0.000000715 -0.000000133 0.000000469 6 7 0.000000565 -0.000000485 0.000000182 7 7 0.000001061 -0.000000352 0.000000404 8 7 -0.000000114 -0.000000022 -0.000000046 9 7 -0.000000420 -0.000002077 -0.000001113 10 6 0.000000841 -0.000000823 0.000000396 11 6 0.000000703 -0.000000220 0.000000591 12 6 0.000000534 0.000000229 0.000000361 13 6 0.000000078 0.000000407 0.000000164 14 6 -0.000000183 0.000000536 0.000000096 15 6 -0.000000570 0.000000849 -0.000000068 16 6 -0.000000210 0.000000448 0.000000143 17 6 -0.000000041 0.000000186 0.000000005 18 6 -0.000000119 -0.000000066 -0.000000228 19 6 -0.000000484 -0.000001676 -0.000001045 20 6 -0.000000221 -0.000000524 -0.000000406 21 6 -0.000000072 -0.000000719 -0.000000335 22 6 -0.000000113 -0.000001150 -0.000000544 23 6 -0.000000317 -0.000001331 -0.000000758 24 6 -0.000000444 -0.000001129 -0.000000715 25 6 -0.000000404 -0.000000746 -0.000000561 26 6 0.000000015 0.000000551 0.000000223 27 6 -0.000000161 0.000000401 0.000000063 28 6 -0.000000211 0.000000634 0.000000115 29 6 -0.000000022 0.000000968 0.000000351 30 6 0.000000114 0.000001133 0.000000578 31 6 0.000000106 0.000000936 0.000000468 32 1 0.000000965 -0.000001052 0.000000231 33 1 0.000000869 0.000000250 0.000000682 34 1 -0.000000146 -0.000000163 -0.000000117 35 1 -0.000000024 0.000000903 0.000000342 36 1 -0.000000043 0.000000150 0.000000048 37 1 0.000000047 -0.000000581 -0.000000172 38 1 -0.000000065 -0.000001268 -0.000000548 39 1 -0.000000596 -0.000001285 -0.000000935 40 1 -0.000000468 -0.000000588 -0.000000575 41 1 -0.000000286 0.000000127 -0.000000138 42 1 -0.000000069 0.000001133 0.000000398 43 1 0.000000244 0.000001415 0.000000725 44 1 0.000000586 0.000000435 0.000000625 45 1 0.000000485 0.000000036 0.000000315 46 1 -0.000000701 0.000000543 -0.000000277 47 1 -0.000000704 0.000001000 -0.000000096 48 1 -0.000000598 0.000000993 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000041 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 DE= -5.68D-11 DEPred=-2.86D-12 R= 1.99D+01 Trust test= 1.99D+01 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00295 0.00322 0.00418 0.00599 Eigenvalues --- 0.00802 0.00956 0.01136 0.01395 0.01632 Eigenvalues --- 0.01805 0.01917 0.02048 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02181 0.02186 0.02192 Eigenvalues --- 0.02198 0.02211 0.02219 0.02229 0.02237 Eigenvalues --- 0.02245 0.02261 0.02270 0.02295 0.02418 Eigenvalues --- 0.02495 0.02511 0.03250 0.04630 0.04680 Eigenvalues --- 0.04937 0.05166 0.05456 0.05556 0.05593 Eigenvalues --- 0.05791 0.05948 0.06706 0.06905 0.07225 Eigenvalues --- 0.07448 0.08561 0.08603 0.09781 0.12731 Eigenvalues --- 0.15039 0.15584 0.15761 0.15861 0.15957 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16018 0.16067 0.16174 0.16819 0.18273 Eigenvalues --- 0.18964 0.19425 0.20747 0.22023 0.22128 Eigenvalues --- 0.22401 0.22917 0.23282 0.23390 0.23971 Eigenvalues --- 0.24405 0.24676 0.24854 0.24924 0.25016 Eigenvalues --- 0.25116 0.25261 0.25804 0.25998 0.27304 Eigenvalues --- 0.27751 0.29493 0.29830 0.30771 0.31512 Eigenvalues --- 0.32885 0.33805 0.34455 0.34511 0.34555 Eigenvalues --- 0.34676 0.34758 0.34816 0.35331 0.35409 Eigenvalues --- 0.35420 0.35480 0.35489 0.35497 0.35598 Eigenvalues --- 0.35778 0.35900 0.35976 0.36572 0.36871 Eigenvalues --- 0.40243 0.40417 0.41024 0.41951 0.42440 Eigenvalues --- 0.43005 0.44447 0.45520 0.45993 0.46721 Eigenvalues --- 0.46892 0.46960 0.47587 0.47770 0.48106 Eigenvalues --- 0.48321 0.48957 0.49415 0.51520 0.52242 Eigenvalues --- 0.52896 0.54023 0.54593 0.56578 0.59630 Eigenvalues --- 0.62937 0.68254 1.26365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.43958963D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72962027D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 -0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 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0.01503 -0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.313340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976747 6.695597 2 9 0 -1.994332 10.815301 2.800161 3 9 0 2.387431 9.359499 -0.035675 4 8 0 1.081006 8.426309 4.480075 5 7 0 1.111722 11.204391 5.090345 6 7 0 2.122923 10.931871 5.939926 7 7 0 2.690447 12.624074 4.552354 8 7 0 -0.489789 7.380851 6.490492 9 7 0 3.765625 4.212194 11.970148 10 6 0 3.042702 11.807990 5.577976 11 6 0 1.467074 12.210270 4.272045 12 6 0 -0.110324 10.433976 5.116347 13 6 0 -0.055213 9.193692 4.184461 14 6 0 -1.352949 8.342994 4.379186 15 6 0 -1.366352 7.119121 3.456259 16 6 0 -1.476126 7.894300 5.808610 17 6 0 -2.183975 7.277369 8.050631 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980445 4.692243 11.259922 20 6 0 0.122832 6.437035 8.679356 21 6 0 -0.115418 6.360077 10.059236 22 6 0 0.815447 5.786404 10.908633 23 6 0 2.015158 5.281930 10.387159 24 6 0 2.268664 5.359985 9.011458 25 6 0 1.328006 5.933023 8.170797 26 6 0 0.069226 9.646552 2.735066 27 6 0 1.185624 9.289126 1.978592 28 6 0 1.300300 9.719488 0.666064 29 6 0 0.336648 10.505359 0.054533 30 6 0 -0.781841 10.868903 0.796898 31 6 0 -0.894627 10.438575 2.108513 32 1 0 4.000350 11.863015 6.078377 33 1 0 0.811859 12.606938 3.508987 34 1 0 0.897432 7.979330 5.329612 35 1 0 -2.211484 8.977555 4.142630 36 1 0 -2.733967 7.070043 8.957436 37 1 0 -1.029310 6.766698 10.479629 38 1 0 0.623709 5.733846 11.974873 39 1 0 3.197025 4.969351 8.608657 40 1 0 1.518839 5.987129 7.104862 41 1 0 1.958417 8.674985 2.423761 42 1 0 0.460286 10.822968 -0.974648 43 1 0 -1.568518 11.481843 0.371004 44 1 0 -0.941630 11.084354 4.839495 45 1 0 -0.251108 10.109707 6.148896 46 1 0 -0.485591 6.498870 3.638247 47 1 0 -2.260927 6.517506 3.635832 48 1 0 -1.365840 7.427489 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441519 3.878647 5.595278 2.844488 0.000000 6 N 5.931753 5.179141 6.184669 3.081330 1.348549 7 N 7.626900 5.318741 5.639085 4.496305 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375466 9 N 9.342770 12.683327 13.135218 9.003729 10.161974 10 C 7.212074 5.837242 6.159348 4.060714 2.081057 11 C 6.590538 4.011698 5.246943 3.809289 1.344500 12 C 4.083913 3.009920 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712536 3.806122 5.594978 2.957448 5.049803 16 C 1.734592 4.225109 7.157482 2.930353 4.262577 17 C 1.713029 6.334063 9.519525 4.972829 5.920001 18 C 2.540625 6.346888 8.769922 4.068077 5.337962 19 C 8.183118 11.567532 12.236235 7.969783 9.163181 20 C 3.979654 7.629975 9.466835 4.744394 6.048685 21 C 4.695207 8.722013 10.824418 6.068590 7.047207 22 C 6.069208 9.946455 11.619639 6.954565 7.955805 23 C 6.759193 10.210619 11.198242 6.756730 7.996748 24 C 6.292590 9.301280 9.892463 5.598777 7.132371 25 C 4.977816 7.982374 8.955965 4.460820 6.109279 26 C 5.260948 2.372442 3.624015 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648172 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670627 29 C 7.835509 3.614970 2.350925 4.945901 5.142838 30 C 6.922661 2.342237 3.607737 4.796067 4.704447 31 C 5.602350 1.352646 4.066185 3.684650 3.674674 32 H 7.999576 6.912353 6.800790 4.784150 3.123167 33 H 6.771563 3.403984 5.058945 4.300362 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241016 35 H 2.843641 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244726 10.599357 6.036575 6.843723 37 H 4.419060 8.734797 11.356424 6.572853 7.302159 38 H 6.765842 10.809748 12.669228 7.976871 8.806914 39 H 7.118192 9.739812 9.728993 5.785610 7.456724 40 H 4.922035 7.360982 7.944470 3.609820 5.607481 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990264 6.111791 43 H 7.364439 2.554682 4.507690 5.765478 5.434413 44 H 4.146607 2.310725 6.150208 3.359381 2.072098 45 H 3.494411 3.840666 6.765621 2.719067 2.043568 46 H 4.204345 4.648684 5.471303 2.622580 5.177058 47 H 3.462163 4.386395 6.569940 3.940151 5.954600 48 H 4.608854 3.467870 4.877591 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442874 6.431303 0.000000 9 N 9.176933 11.266738 7.627291 0.000000 10 C 1.320828 1.357194 5.736788 9.953823 0.000000 11 C 2.201424 1.321532 5.663400 11.336372 2.085638 12 C 2.431783 3.599852 3.369546 10.035344 3.470243 13 C 3.293509 4.409254 2.965303 10.001552 4.286434 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734169 6.925572 3.169137 10.357302 6.776940 16 C 4.711394 6.427229 1.304398 8.888105 5.982472 17 C 6.029910 8.036490 2.305430 7.756007 7.345658 18 C 5.242469 7.366263 1.377543 6.858406 6.548453 19 C 8.244431 10.391800 6.482176 1.162487 9.106165 20 C 5.631020 7.867925 2.461142 5.389728 6.855024 21 C 6.548296 8.799789 3.730693 4.829853 7.728853 22 C 7.271407 9.522165 4.875025 3.508347 8.344822 23 C 7.191058 9.402555 5.085690 2.591201 8.171508 24 C 6.364075 8.533961 4.248321 3.508869 7.346067 25 C 5.531469 7.727841 2.867754 4.830974 6.646664 26 C 4.017567 4.363367 4.421439 11.335006 4.647097 27 C 4.389682 4.473324 5.177428 11.500557 4.769589 28 C 5.473591 5.047017 6.526683 12.813681 5.614685 29 C 6.165269 5.500884 7.201883 13.904808 6.287129 30 C 5.906976 5.407482 6.683473 13.777980 6.194168 31 C 4.901905 4.858140 5.358666 12.559363 5.423562 32 H 2.100222 2.150303 6.357750 9.659354 1.081906 33 H 3.230202 2.148954 6.155944 12.279564 3.145742 34 H 3.254505 5.039114 1.905309 8.155646 4.395737 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899888 8.926157 3.349440 7.712874 8.199926 37 H 6.920559 9.125680 4.072037 5.633697 8.125399 38 H 8.104793 10.336364 5.833604 3.491000 9.146968 39 H 6.620231 8.677845 4.888206 3.492308 7.481699 40 H 5.115903 7.206733 2.520813 5.645303 6.207734 41 H 4.181389 4.545556 4.920041 10.691867 4.576076 42 H 7.112493 6.226183 8.275211 14.906218 7.111682 43 H 6.703887 6.076773 7.445128 14.691529 6.962922 44 H 3.259707 3.955398 4.079937 10.964992 4.116298 45 H 2.521040 4.186136 2.760491 9.208788 3.749573 46 H 5.635031 6.959952 2.985500 9.629242 6.663194 47 H 6.634275 7.914941 3.468628 10.540143 7.738838 48 H 6.076774 6.932282 4.175761 11.318398 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380056 1.552339 0.000000 14 C 4.787467 2.541600 1.563881 0.000000 15 C 5.883333 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965569 2.518982 1.503247 2.479215 17 C 7.207036 4.782699 4.811568 3.912245 4.669240 18 C 6.669695 4.379743 4.263792 3.667442 4.342918 19 C 10.375039 8.959010 8.918543 8.913519 9.256431 20 C 7.386583 5.359564 5.275882 4.929713 5.473906 21 C 8.379774 6.405375 6.522728 6.142183 6.763156 22 C 9.259317 7.483819 7.588290 7.339739 7.878721 23 C 9.257262 7.670900 7.619828 7.537241 7.927626 24 C 8.368451 6.824723 6.587686 6.593358 6.867905 25 C 7.390767 5.626458 5.332554 5.231806 5.558170 26 C 3.299839 2.514513 1.523586 2.534754 2.994814 27 C 3.724544 3.582691 2.532715 3.619720 3.661284 28 C 4.385762 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092991 30 C 4.351269 4.392920 3.848364 4.420314 4.634083 31 C 3.660247 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211507 6.628395 7.627681 33 H 1.081162 2.855834 3.585851 4.860541 5.904533 34 H 4.398157 2.662018 1.921868 2.469773 3.061719 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125489 5.740515 5.870851 4.948534 5.668838 37 H 8.625457 6.561879 6.816767 6.309109 7.040279 38 H 10.098954 8.346819 8.551139 8.270991 8.856980 39 H 8.615674 7.279897 6.927887 7.069099 7.210625 40 H 6.837763 5.136420 4.613938 4.607231 4.787278 41 H 4.019430 3.824103 2.724671 3.859929 3.813247 42 H 5.519603 6.130019 5.434766 6.172652 6.057064 43 H 4.996354 5.073721 4.697679 5.095524 5.347244 44 H 2.718740 1.091196 2.188471 2.810003 4.220995 45 H 3.299558 1.091388 2.176342 2.732619 4.175843 46 H 6.069159 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511144 2.170116 1.092910 48 H 5.863049 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719448 3.025698 2.501347 3.715870 1.402411 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203255 4.267217 1.428714 2.798528 24 C 5.541159 4.942220 3.762451 2.451143 2.423824 25 C 4.158087 3.762408 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280737 6.755624 27 C 4.868212 7.229869 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214727 7.958901 12.719308 9.088071 31 C 4.527935 6.853058 6.606900 11.479756 7.760381 32 H 6.768698 7.947566 7.061817 8.905536 7.158317 33 H 5.721197 7.616157 7.214118 11.288142 8.079305 34 H 2.422901 4.170343 3.155134 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603777 2.939273 37 H 4.825925 2.737530 2.728300 4.581524 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183359 5.881624 4.632053 2.674491 3.407310 40 H 3.779866 4.033612 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776848 8.662130 13.614708 9.866077 44 H 3.376583 5.133025 5.001297 9.872367 6.121698 45 H 2.554309 3.921059 3.532128 8.118771 4.475665 46 H 2.763849 4.791628 4.182425 8.565468 5.078069 47 H 2.689319 4.480375 4.393033 9.430287 5.579060 48 H 3.434345 5.703683 5.399191 10.233747 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029850 9.069994 9.021702 7.912350 6.702388 27 C 8.693034 9.599568 9.351457 8.128488 7.044650 28 C 10.075791 10.982460 10.709931 9.465124 8.405896 29 C 10.838903 11.845221 11.698922 10.508761 9.368180 30 C 10.323010 11.429362 11.445986 10.350495 9.120787 31 C 8.969688 10.099958 10.178105 9.135049 7.873461 32 H 7.941606 8.390481 8.112784 7.341055 6.832602 33 H 9.098839 10.063521 10.119927 9.215085 8.157207 34 H 5.100705 5.995092 5.839869 4.721995 3.527762 35 H 6.800802 8.069978 8.397398 7.540824 6.166303 36 H 2.928278 4.248910 5.272157 5.287110 4.290832 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243790 9.035670 8.656313 7.381276 6.398766 42 H 11.916183 12.911447 12.736223 11.525481 10.406905 43 H 11.054675 12.213228 12.312799 11.263150 10.000802 44 H 7.088520 8.245606 8.554957 7.776867 6.541027 45 H 5.419308 6.517943 6.812215 6.091254 4.901671 46 H 6.433148 7.420163 7.299487 6.144459 4.914604 47 H 6.774077 7.930462 8.086530 7.124212 5.812742 48 H 7.825948 8.928224 8.927639 7.816062 6.534594 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616421 5.599628 6.417018 7.180017 7.193862 33 H 3.148705 3.672831 4.081440 4.071328 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335383 9.139815 10.509620 11.159125 10.518775 38 H 10.049416 10.624565 12.009674 12.843062 12.381095 39 H 8.133782 8.164799 9.447017 10.583108 10.566914 40 H 5.881146 6.106787 7.445561 8.456897 8.301521 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321365 3.651430 4.732405 5.437926 5.220941 47 H 4.003988 4.723032 5.635116 5.956179 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461397 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027103 4.973605 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850982 8.752862 8.539068 5.212962 5.205185 37 H 9.142013 8.404817 9.278371 5.630764 6.814909 38 H 11.035618 9.150796 10.906237 7.019731 8.938903 39 H 9.428992 7.387168 9.488329 5.010014 8.078556 40 H 7.113627 6.460465 7.566505 2.739804 5.624302 41 H 3.368901 5.262058 4.237047 3.170740 4.520414 42 H 3.389606 7.959832 4.838299 6.929723 6.060564 43 H 2.135761 7.983214 4.096215 6.552580 4.572749 44 H 2.806688 5.154059 2.676423 3.641914 2.556707 45 H 4.104505 4.599344 3.786183 2.555167 3.024888 46 H 4.246019 7.406211 6.245685 2.639172 3.062187 47 H 4.424281 8.587438 6.821971 3.870536 2.512196 48 H 3.062406 7.870331 5.725505 3.736733 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305416 0.000000 38 H 4.707901 2.456625 0.000000 39 H 6.301683 4.959124 4.305557 0.000000 40 H 4.763517 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801426 10.082434 7.315655 5.415765 42 H 11.087560 12.242250 13.914595 11.558300 9.475460 43 H 9.723635 11.167258 13.133739 11.531777 9.223259 44 H 6.023670 7.103588 9.054934 8.290254 6.096515 45 H 4.826183 5.525989 7.338628 6.660579 4.587182 46 H 5.803034 6.868179 8.444829 6.372289 4.036959 47 H 5.371083 6.958200 8.858603 7.544204 5.157722 48 H 6.700419 8.105695 9.917318 8.081537 5.697123 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393067 6.056206 4.762104 4.404145 47 H 4.891492 6.870118 5.981904 4.903615 4.822735 48 H 3.550659 5.128920 4.541797 4.411932 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564194305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000021 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3117 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2280 255. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000069 0.000000622 0.000000204 2 9 0.000000287 0.000001095 0.000000665 3 9 -0.000000367 0.000000481 -0.000000048 4 8 -0.000000132 -0.000000016 -0.000000143 5 7 0.000000490 -0.000000086 0.000000243 6 7 0.000000902 -0.000000634 0.000000501 7 7 0.000000761 -0.000000609 0.000000575 8 7 -0.000000260 0.000000116 -0.000000276 9 7 -0.000000430 -0.000002079 -0.000001117 10 6 0.000000869 -0.000000615 0.000000152 11 6 0.000001109 0.000000185 0.000000528 12 6 0.000000365 0.000000000 0.000000390 13 6 0.000000052 0.000000301 0.000000162 14 6 -0.000000142 0.000000673 0.000000225 15 6 -0.000000565 0.000000756 -0.000000083 16 6 -0.000000119 0.000000412 -0.000000065 17 6 -0.000000104 0.000000226 0.000000030 18 6 -0.000000229 -0.000000210 0.000000059 19 6 -0.000000521 -0.000001662 -0.000001085 20 6 -0.000000179 -0.000000522 -0.000000287 21 6 -0.000000082 -0.000000734 -0.000000325 22 6 0.000000003 -0.000001140 -0.000000601 23 6 -0.000000334 -0.000001335 -0.000000691 24 6 -0.000000485 -0.000001175 -0.000000676 25 6 -0.000000308 -0.000000785 -0.000000558 26 6 0.000000015 0.000000560 0.000000240 27 6 -0.000000142 0.000000418 0.000000015 28 6 -0.000000180 0.000000600 0.000000138 29 6 -0.000000054 0.000000988 0.000000361 30 6 0.000000148 0.000001130 0.000000490 31 6 0.000000167 0.000000931 0.000000474 32 1 0.000000874 -0.000001075 0.000000222 33 1 0.000000839 0.000000197 0.000000725 34 1 -0.000000188 -0.000000093 -0.000000136 35 1 0.000000002 0.000000899 0.000000348 36 1 0.000000027 0.000000162 0.000000069 37 1 0.000000064 -0.000000515 -0.000000189 38 1 -0.000000041 -0.000001228 -0.000000557 39 1 -0.000000628 -0.000001326 -0.000000937 40 1 -0.000000520 -0.000000624 -0.000000610 41 1 -0.000000265 0.000000136 -0.000000137 42 1 -0.000000065 0.000001130 0.000000412 43 1 0.000000236 0.000001413 0.000000737 44 1 0.000000617 0.000000462 0.000000558 45 1 0.000000479 0.000000039 0.000000408 46 1 -0.000000726 0.000000544 -0.000000293 47 1 -0.000000711 0.000000995 -0.000000103 48 1 -0.000000599 0.000000992 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000058 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 48 DE= 4.27D-11 DEPred=-1.31D-11 R=-3.25D+00 Trust test=-3.25D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00288 0.00322 0.00413 0.00576 Eigenvalues --- 0.00806 0.00963 0.01149 0.01390 0.01633 Eigenvalues --- 0.01805 0.01917 0.02049 0.02076 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02187 0.02192 Eigenvalues --- 0.02198 0.02211 0.02219 0.02229 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02421 Eigenvalues --- 0.02495 0.02512 0.03253 0.04637 0.04679 Eigenvalues --- 0.04974 0.05171 0.05456 0.05554 0.05593 Eigenvalues --- 0.05816 0.05973 0.06707 0.06913 0.07236 Eigenvalues --- 0.07445 0.08564 0.08605 0.09809 0.12725 Eigenvalues --- 0.14989 0.15584 0.15766 0.15864 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16015 Eigenvalues --- 0.16018 0.16069 0.16173 0.16796 0.18364 Eigenvalues --- 0.18969 0.19431 0.20754 0.22029 0.22219 Eigenvalues --- 0.22515 0.22919 0.23276 0.23393 0.23968 Eigenvalues --- 0.24419 0.24675 0.24851 0.24923 0.25015 Eigenvalues --- 0.25118 0.25263 0.25802 0.26022 0.27233 Eigenvalues --- 0.27743 0.29492 0.29814 0.30762 0.31509 Eigenvalues --- 0.32873 0.33800 0.34458 0.34510 0.34556 Eigenvalues --- 0.34691 0.34753 0.34817 0.35332 0.35409 Eigenvalues --- 0.35420 0.35479 0.35490 0.35498 0.35600 Eigenvalues --- 0.35777 0.35903 0.35976 0.36586 0.36864 Eigenvalues --- 0.40258 0.40420 0.40997 0.41949 0.42447 Eigenvalues --- 0.43000 0.44470 0.45518 0.46079 0.46733 Eigenvalues --- 0.46874 0.46961 0.47582 0.47769 0.48107 Eigenvalues --- 0.48335 0.48951 0.49400 0.51541 0.52256 Eigenvalues --- 0.52921 0.54032 0.54589 0.56564 0.59615 Eigenvalues --- 0.62912 0.68280 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.73653534D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74530869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15629 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07520 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 -0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 0.00000 0.00000 -2.92360 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 0.00000 0.00000 0.00001 0.00001 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D11 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D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.163119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976759 6.695599 2 9 0 -1.994333 10.815289 2.800157 3 9 0 2.387449 9.359518 -0.035666 4 8 0 1.081012 8.426310 4.480077 5 7 0 1.111708 11.204399 5.090344 6 7 0 2.122920 10.931881 5.939913 7 7 0 2.690408 12.624113 4.552362 8 7 0 -0.489786 7.380840 6.490487 9 7 0 3.765611 4.212163 11.970145 10 6 0 3.042683 11.808019 5.577968 11 6 0 1.467039 12.210296 4.272057 12 6 0 -0.110329 10.433970 5.116349 13 6 0 -0.055210 9.193687 4.184461 14 6 0 -1.352943 8.342984 4.379182 15 6 0 -1.366336 7.119110 3.456256 16 6 0 -1.476121 7.894293 5.808606 17 6 0 -2.183967 7.277384 8.050634 18 6 0 -0.864725 7.031734 7.769225 19 6 0 2.980435 4.692218 11.259919 20 6 0 0.122834 6.437032 8.679355 21 6 0 -0.115389 6.360132 10.059243 22 6 0 0.815472 5.786453 10.908640 23 6 0 2.015152 5.281914 10.387158 24 6 0 2.268632 5.359912 9.011448 25 6 0 1.327979 5.932958 8.170788 26 6 0 0.069232 9.646552 2.735067 27 6 0 1.185635 9.289133 1.978596 28 6 0 1.300313 9.719498 0.666070 29 6 0 0.336658 10.505365 0.054536 30 6 0 -0.781836 10.868901 0.796898 31 6 0 -0.894623 10.438570 2.108512 32 1 0 4.000335 11.863051 6.078362 33 1 0 0.811811 12.606966 3.509011 34 1 0 0.897437 7.979327 5.329611 35 1 0 -2.211480 8.977541 4.142622 36 1 0 -2.733956 7.070065 8.957443 37 1 0 -1.029256 6.766806 10.479641 38 1 0 0.623757 5.733941 11.974886 39 1 0 3.196969 4.969227 8.608641 40 1 0 1.518790 5.987020 7.104846 41 1 0 1.958430 8.674997 2.423766 42 1 0 0.460298 10.822977 -0.974643 43 1 0 -1.568515 11.481838 0.371003 44 1 0 -0.941642 11.084340 4.839498 45 1 0 -0.251109 10.109699 6.148898 46 1 0 -0.485575 6.498861 3.638249 47 1 0 -2.260911 6.517492 3.635825 48 1 0 -1.365821 7.427476 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916597 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634302 4.241120 4.792660 0.000000 5 N 5.441500 3.878640 5.595273 2.844494 0.000000 6 N 5.931744 5.179134 6.184646 3.081328 1.348549 7 N 7.626879 5.318727 5.639093 4.496325 2.190275 8 N 2.553697 5.260954 7.401644 2.757202 4.375476 9 N 9.342769 12.683331 13.135224 9.003734 10.161999 10 C 7.212061 5.837232 6.159332 4.060724 2.081057 11 C 6.590513 4.011686 5.246958 3.809310 1.344501 12 C 4.083892 3.009920 5.825513 2.419677 1.444857 13 C 4.031211 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874926 2.437470 3.842909 15 C 3.712547 3.806125 5.594985 2.957447 5.049805 16 C 1.734592 4.225106 7.157484 2.930352 4.262577 17 C 1.713029 6.334054 9.519526 4.972826 5.919986 18 C 2.540625 6.346884 8.769923 4.068075 5.337961 19 C 8.183117 11.567535 12.236240 7.969787 9.163203 20 C 3.979654 7.629974 9.466837 4.744394 6.048691 21 C 4.695209 8.721994 10.824404 6.068572 7.047173 22 C 6.069209 9.946441 11.619627 6.954551 7.955782 23 C 6.759191 10.210621 11.198246 6.756733 7.996766 24 C 6.292587 9.301298 9.892484 5.598800 7.132430 25 C 4.977813 7.982392 8.955986 4.460846 6.109337 26 C 5.260942 2.372442 3.624014 2.357488 3.010146 27 C 6.418411 3.621645 2.346607 2.648172 3.654679 28 C 7.588210 4.075509 1.343088 4.033247 4.670621 29 C 7.835506 3.614969 2.350925 4.945901 5.142831 30 C 6.922655 2.342237 3.607737 4.796067 4.704439 31 C 5.602342 1.352646 4.066184 3.684650 3.674667 32 H 7.999568 6.912342 6.800766 4.784157 3.123167 33 H 6.771531 3.403971 5.058981 4.300387 2.134888 34 H 4.096393 4.775264 5.736834 0.977344 3.241026 35 H 2.843639 2.286194 6.225282 3.355329 4.111040 36 H 2.447689 7.244716 10.599358 6.036571 6.843705 37 H 4.419062 8.734762 11.356396 6.572820 7.302088 38 H 6.765844 10.809724 12.669206 7.976848 8.806868 39 H 7.118188 9.739843 9.729030 5.785649 7.456815 40 H 4.922030 7.361016 7.944509 3.609875 5.607582 41 H 6.555247 4.510749 2.588713 2.249471 3.771664 42 H 8.869203 4.502709 2.595631 5.990265 6.111783 43 H 7.364431 2.554682 4.507690 5.765478 5.434404 44 H 4.146577 2.310726 6.150210 3.359381 2.072097 45 H 3.494392 3.840670 6.765619 2.719065 2.043569 46 H 4.204356 4.648688 5.471314 2.622580 5.177063 47 H 3.462181 4.386395 6.569947 3.940151 5.954601 48 H 4.608864 3.467874 4.877596 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442888 6.431320 0.000000 9 N 9.176967 11.266786 7.627291 0.000000 10 C 1.320828 1.357194 5.736806 9.953873 0.000000 11 C 2.201424 1.321532 5.663413 11.336407 2.085638 12 C 2.431784 3.599852 3.369548 10.035353 3.470243 13 C 3.293505 4.409262 2.965305 10.001556 4.286436 14 C 4.606505 5.891243 2.475555 10.044202 5.724079 15 C 5.734168 6.925582 3.169132 10.357293 6.776945 16 C 4.711399 6.427232 1.304398 8.888104 5.982478 17 C 6.029906 8.036476 2.305430 7.756005 7.345652 18 C 5.242476 7.366267 1.377543 6.858405 6.548462 19 C 8.244464 10.391843 6.482175 1.162487 9.106210 20 C 5.631035 7.867940 2.461142 5.389727 6.855044 21 C 6.548267 8.799756 3.730689 4.829853 7.728824 22 C 7.271389 9.522145 4.875022 3.508347 8.344806 23 C 7.191086 9.402590 5.085690 2.591201 8.171547 24 C 6.364149 8.534048 4.248325 3.508869 7.346157 25 C 5.531543 7.727922 2.867759 4.830973 6.646749 26 C 4.017555 4.363370 4.421440 11.335011 4.647090 27 C 4.389664 4.473333 5.177430 11.500563 4.769580 28 C 5.473571 5.047021 6.526685 12.813686 5.614670 29 C 6.165250 5.500879 7.201884 13.904813 6.287112 30 C 5.906960 5.407472 6.683474 13.777986 6.194152 31 C 4.901893 4.858132 5.358667 12.559368 5.423550 32 H 2.100222 2.150303 6.357771 9.659414 1.081906 33 H 3.230202 2.148954 6.155952 12.279594 3.145742 34 H 3.254513 5.039137 1.905311 8.155651 4.395753 35 H 5.082983 6.123224 3.320566 10.940958 6.138245 36 H 6.899880 8.926136 3.349440 7.712869 8.199916 37 H 6.920491 9.125601 4.072028 5.633697 8.125326 38 H 8.104750 10.336314 5.833599 3.490999 9.146923 39 H 6.620342 8.677977 4.888212 3.492308 7.481835 40 H 5.116022 7.206863 2.520823 5.645304 6.207869 41 H 4.181372 4.545573 4.920043 10.691872 4.576071 42 H 7.112472 6.226176 8.275212 14.906224 7.111662 43 H 6.703873 6.076758 7.445128 14.691534 6.962904 44 H 3.259709 3.955393 4.079933 10.964998 4.116297 45 H 2.521046 4.186135 2.760494 9.208794 3.749576 46 H 5.635030 6.959970 2.985493 9.629230 6.663203 47 H 6.634276 7.914949 3.468623 10.540132 7.738843 48 H 6.076769 6.932290 4.175757 11.318389 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380065 1.552339 0.000000 14 C 4.787470 2.541599 1.563881 0.000000 15 C 5.883343 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965564 2.518981 1.503247 2.479215 17 C 7.207018 4.782682 4.811561 3.912246 4.669248 18 C 6.669694 4.379735 4.263789 3.667442 4.342919 19 C 10.375070 8.959017 8.918546 8.913518 9.256423 20 C 7.386592 5.359561 5.275882 4.929713 5.473904 21 C 8.379738 6.405341 6.522708 6.142177 6.763161 22 C 9.259294 7.483793 7.588275 7.339734 7.878723 23 C 9.257287 7.670905 7.619830 7.537240 7.927619 24 C 8.368521 6.824758 6.587707 6.593362 6.867891 25 C 7.390833 5.626495 5.332576 5.231811 5.558156 26 C 3.299847 2.514513 1.523586 2.534755 2.994817 27 C 3.724559 3.582690 2.532715 3.619721 3.661289 28 C 4.385774 4.722855 3.806967 4.766734 4.653835 29 C 4.687433 5.082011 4.350900 5.121835 5.092996 30 C 4.351265 4.392920 3.848365 4.420314 4.634087 31 C 3.660244 3.108411 2.562013 3.123696 3.613550 32 H 3.130640 4.457051 5.211507 6.628398 7.627685 33 H 1.081162 2.855834 3.585865 4.860544 5.904546 34 H 4.398178 2.662019 1.921868 2.469771 3.061715 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125464 5.740495 5.870844 4.948535 5.668848 37 H 8.625379 6.561816 6.816731 6.309098 7.040289 38 H 10.098904 8.346777 8.551115 8.270984 8.856986 39 H 8.615782 7.279955 6.927922 7.069106 7.210604 40 H 6.837875 5.136489 4.613983 4.607240 4.787253 41 H 4.019451 3.824102 2.724671 3.859932 3.813252 42 H 5.519606 6.130018 5.434767 6.172653 6.057070 43 H 4.996345 5.073721 4.697679 5.095524 5.347248 44 H 2.718733 1.091196 2.188471 2.809998 4.220992 45 H 3.299556 1.091388 2.176343 2.732621 4.175844 46 H 6.069176 4.220269 2.783101 2.168432 1.092506 47 H 6.834501 4.706990 3.511145 2.170116 1.092910 48 H 5.863058 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607089 5.695922 0.000000 20 C 3.594645 2.534327 1.468769 4.227241 0.000000 21 C 4.719445 3.025702 2.501347 3.715869 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423367 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541161 4.942216 3.762451 2.451143 2.423824 25 C 4.158090 3.762403 2.485259 3.716555 1.401822 26 C 3.860721 6.240602 5.749113 10.280741 6.755624 27 C 4.868213 7.229868 6.544556 10.511702 7.359633 28 C 6.122552 8.522671 7.897233 11.845927 8.739210 29 C 6.573673 8.983929 8.545517 12.897396 9.538582 30 C 5.869203 8.214722 7.958899 12.719312 9.088071 31 C 4.527933 6.853052 6.606898 11.479760 7.760381 32 H 6.768706 7.947565 7.061831 8.905592 7.158342 33 H 5.721194 7.616132 7.214112 11.288168 8.079309 34 H 2.422900 4.170340 3.155133 7.093132 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603772 2.939271 37 H 4.825918 2.737540 2.728298 4.581524 2.162658 38 H 6.862916 5.066091 4.646227 2.674003 3.406726 39 H 6.183363 5.881618 4.632053 2.674490 3.407309 40 H 3.779870 4.033604 2.685884 4.591029 2.151809 41 H 4.884955 7.125617 6.264539 9.746005 6.892771 42 H 7.638022 10.050821 9.622081 13.914805 10.608962 43 H 6.515101 8.776842 8.662127 13.614712 9.866076 44 H 3.376572 5.132999 5.001284 9.872372 6.121690 45 H 2.554306 3.921039 3.532118 8.118775 4.475660 46 H 2.763849 4.791636 4.182424 8.565456 5.078065 47 H 2.689321 4.480390 4.393037 9.430277 5.579060 48 H 3.434345 5.703690 5.399192 10.233739 6.521345 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029832 9.069980 9.021705 7.912370 6.702409 27 C 8.693018 9.599555 9.351460 8.128509 7.044672 28 C 10.075776 10.982448 10.709935 9.465145 8.405917 29 C 10.838887 11.845208 11.698925 10.508781 9.368199 30 C 10.322993 11.429348 11.445988 10.350515 9.120806 31 C 8.969670 10.099944 10.178107 9.135068 7.873480 32 H 7.941581 8.390469 8.112831 7.341159 6.832697 33 H 9.098801 10.063494 10.119946 9.215147 8.157265 34 H 5.100689 5.995079 5.839872 4.722016 3.527787 35 H 6.800797 8.069974 8.397398 7.540830 6.166310 36 H 2.928286 4.248914 5.272153 5.287100 4.290822 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243776 9.035658 8.656317 7.381298 6.398789 42 H 11.916168 12.911434 12.736227 11.525501 10.406924 43 H 11.054657 12.213214 12.312802 11.263169 10.000820 44 H 7.088482 8.245578 8.554958 7.776896 6.541056 45 H 5.419269 6.517914 6.812217 6.091287 4.901707 46 H 6.433153 7.420164 7.299477 6.144439 4.914584 47 H 6.774092 7.930472 8.086523 7.124189 5.812718 48 H 7.825951 8.928224 8.927631 7.816048 6.534581 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616411 5.599613 6.416997 7.179994 7.193842 33 H 3.148724 3.672864 4.081472 4.071350 3.593902 34 H 3.193309 3.609425 4.993909 5.875521 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294800 8.306127 9.593836 10.024555 9.210669 37 H 8.335349 9.139783 10.509589 11.159093 10.518742 38 H 10.049392 10.624543 12.009651 12.843039 12.381071 39 H 8.133817 8.164836 9.447053 10.583142 10.566947 40 H 5.881187 6.106830 7.445600 8.456935 8.301557 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930178 4.986493 4.051489 45 H 3.459966 4.486533 5.711442 6.135410 5.431571 46 H 3.321371 3.651439 4.732415 5.437935 5.220948 47 H 4.003991 4.723037 5.635122 5.956183 5.402030 48 H 2.662836 3.187478 3.923734 4.232052 3.844457 31 32 33 34 35 31 C 0.000000 32 H 6.461383 0.000000 33 H 3.094390 4.161930 0.000000 34 H 4.431121 5.027118 4.973626 0.000000 35 H 2.829544 7.117577 4.765970 3.474296 0.000000 36 H 7.850976 8.752856 8.539036 5.212958 5.205185 37 H 9.141979 8.404746 9.278291 5.630734 6.814897 38 H 11.035594 9.150752 10.906185 7.019711 8.938896 39 H 9.429025 7.387321 9.488428 5.010049 8.078566 40 H 7.113664 6.460609 7.566606 2.739859 5.624313 41 H 3.368901 5.262047 4.237083 3.170741 4.520414 42 H 3.389606 7.959805 4.838319 6.929723 6.060563 43 H 2.135761 7.983193 4.096213 6.552579 4.572747 44 H 2.806690 5.154058 2.676412 3.641913 2.556702 45 H 4.104507 4.599347 3.786178 2.555167 3.024893 46 H 4.246024 7.406219 6.245707 2.639168 3.062188 47 H 4.424283 8.587443 6.821978 3.870533 2.512195 48 H 3.062411 7.870329 5.725521 3.736728 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305440 0.000000 38 H 4.707911 2.456627 0.000000 39 H 6.301671 4.959124 4.305556 0.000000 40 H 4.763502 4.299982 4.958066 2.472567 0.000000 41 H 8.202635 8.801397 10.082413 7.315694 5.415811 42 H 11.087558 12.242219 13.914572 11.558334 9.475496 43 H 9.723628 11.167224 13.133715 11.531809 9.223292 44 H 6.023642 7.103520 9.054889 8.290305 6.096573 45 H 4.826161 5.525920 7.338582 6.660633 4.587250 46 H 5.803044 6.868190 8.444835 6.372261 4.036924 47 H 5.371101 6.958229 8.858622 7.544168 5.157678 48 H 6.700429 8.105702 9.917321 8.081518 5.697103 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986483 4.529726 0.000000 45 H 4.562570 7.194422 6.082959 1.772368 0.000000 46 H 3.490515 6.393076 6.056213 4.762102 4.404144 47 H 4.891498 6.870123 5.981906 4.903610 4.822736 48 H 3.550662 5.128927 4.541803 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560261792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000027 0.000011 -0.000016 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 0.000000588 0.000000347 2 9 0.000000386 0.000001050 0.000000615 3 9 -0.000000302 0.000000439 -0.000000100 4 8 -0.000000051 -0.000000026 -0.000000215 5 7 0.000000719 -0.000000200 0.000000547 6 7 0.000000464 -0.000000366 0.000000122 7 7 0.000001253 -0.000000298 0.000000412 8 7 -0.000000090 -0.000000062 -0.000000068 9 7 -0.000000463 -0.000002049 -0.000001159 10 6 0.000000825 -0.000000893 0.000000402 11 6 0.000000528 -0.000000366 0.000000656 12 6 0.000000655 0.000000272 0.000000318 13 6 0.000000061 0.000000547 0.000000144 14 6 -0.000000213 0.000000426 0.000000049 15 6 -0.000000567 0.000000896 -0.000000041 16 6 -0.000000179 0.000000440 0.000000268 17 6 -0.000000071 0.000000224 -0.000000049 18 6 -0.000000078 -0.000000033 -0.000000248 19 6 -0.000000365 -0.000001741 -0.000000931 20 6 -0.000000219 -0.000000529 -0.000000468 21 6 -0.000000124 -0.000000686 -0.000000364 22 6 -0.000000163 -0.000001147 -0.000000539 23 6 -0.000000284 -0.000001356 -0.000000735 24 6 -0.000000453 -0.000001094 -0.000000773 25 6 -0.000000446 -0.000000711 -0.000000600 26 6 0.000000017 0.000000537 0.000000225 27 6 -0.000000145 0.000000381 0.000000075 28 6 -0.000000271 0.000000659 0.000000137 29 6 0.000000008 0.000000961 0.000000338 30 6 0.000000118 0.000001121 0.000000609 31 6 0.000000042 0.000000969 0.000000470 32 1 0.000000977 -0.000001042 0.000000226 33 1 0.000000849 0.000000299 0.000000635 34 1 -0.000000150 -0.000000229 0.000000009 35 1 -0.000000034 0.000000918 0.000000337 36 1 -0.000000053 0.000000144 0.000000041 37 1 0.000000045 -0.000000601 -0.000000167 38 1 -0.000000082 -0.000001276 -0.000000526 39 1 -0.000000579 -0.000001279 -0.000000945 40 1 -0.000000459 -0.000000578 -0.000000562 41 1 -0.000000293 0.000000126 -0.000000134 42 1 -0.000000073 0.000001131 0.000000401 43 1 0.000000243 0.000001415 0.000000721 44 1 0.000000588 0.000000436 0.000000629 45 1 0.000000489 0.000000037 0.000000300 46 1 -0.000000692 0.000000551 -0.000000273 47 1 -0.000000706 0.000000998 -0.000000099 48 1 -0.000000595 0.000000998 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000069 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 49 DE= -3.37D-11 DEPred=-2.16D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00172 0.00298 0.00322 0.00418 0.00601 Eigenvalues --- 0.00799 0.00955 0.01132 0.01400 0.01632 Eigenvalues --- 0.01806 0.01917 0.02047 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02181 0.02187 0.02192 Eigenvalues --- 0.02199 0.02211 0.02219 0.02231 0.02237 Eigenvalues --- 0.02245 0.02261 0.02270 0.02295 0.02417 Eigenvalues --- 0.02495 0.02511 0.03249 0.04629 0.04679 Eigenvalues --- 0.04927 0.05162 0.05458 0.05557 0.05592 Eigenvalues --- 0.05789 0.05950 0.06710 0.06904 0.07228 Eigenvalues --- 0.07450 0.08553 0.08604 0.09779 0.12738 Eigenvalues --- 0.15067 0.15584 0.15758 0.15846 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16016 Eigenvalues --- 0.16018 0.16070 0.16178 0.16828 0.18259 Eigenvalues --- 0.18957 0.19422 0.20748 0.22020 0.22098 Eigenvalues --- 0.22397 0.22920 0.23286 0.23391 0.23977 Eigenvalues --- 0.24398 0.24676 0.24843 0.24925 0.25015 Eigenvalues --- 0.25119 0.25271 0.25806 0.25987 0.27305 Eigenvalues --- 0.27755 0.29496 0.29834 0.30788 0.31497 Eigenvalues --- 0.32876 0.33803 0.34453 0.34510 0.34553 Eigenvalues --- 0.34670 0.34743 0.34816 0.35331 0.35410 Eigenvalues --- 0.35420 0.35478 0.35490 0.35497 0.35608 Eigenvalues --- 0.35774 0.35909 0.35976 0.36579 0.36871 Eigenvalues --- 0.40234 0.40420 0.40987 0.41949 0.42441 Eigenvalues --- 0.43005 0.44453 0.45519 0.45989 0.46721 Eigenvalues --- 0.46901 0.46960 0.47587 0.47781 0.48106 Eigenvalues --- 0.48358 0.48988 0.49398 0.51451 0.52224 Eigenvalues --- 0.52839 0.54022 0.54557 0.56577 0.59635 Eigenvalues --- 0.62958 0.68259 1.26341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.11169903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71781767D-03 Quartic linear search produced a step of -0.19157. Iteration 1 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 -0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 -0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 -0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 -0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 -0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 -0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 -0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 -0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 -0.00000 0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 -0.00000 -0.00000 -0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 0.00000 -0.00000 0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 -0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 -0.00000 0.00000 2.65017 R34 2.64906 -0.00000 -0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 -0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 -0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 -0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 -0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 -0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 -0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 -0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.806365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976741 6.695593 2 9 0 -1.994330 10.815296 2.800162 3 9 0 2.387443 9.359512 -0.035668 4 8 0 1.081010 8.426307 4.480077 5 7 0 1.111714 11.204396 5.090344 6 7 0 2.122929 10.931873 5.939908 7 7 0 2.690416 12.624106 4.552358 8 7 0 -0.489788 7.380845 6.490489 9 7 0 3.765616 4.212182 11.970149 10 6 0 3.042693 11.808008 5.577960 11 6 0 1.467044 12.210294 4.272059 12 6 0 -0.110325 10.433971 5.116351 13 6 0 -0.055210 9.193689 4.184463 14 6 0 -1.352945 8.342988 4.379183 15 6 0 -1.366340 7.119115 3.456256 16 6 0 -1.476124 7.894293 5.808606 17 6 0 -2.183974 7.277364 8.050627 18 6 0 -0.864729 7.031728 7.769223 19 6 0 2.980438 4.692233 11.259922 20 6 0 0.122832 6.437031 8.679354 21 6 0 -0.115395 6.360126 10.059242 22 6 0 0.815468 5.786451 10.908639 23 6 0 2.015153 5.281923 10.387159 24 6 0 2.268637 5.359926 9.011450 25 6 0 1.327981 5.932966 8.170789 26 6 0 0.069231 9.646553 2.735069 27 6 0 1.185632 9.289131 1.978597 28 6 0 1.300309 9.719496 0.666070 29 6 0 0.336656 10.505365 0.054538 30 6 0 -0.781835 10.868905 0.796901 31 6 0 -0.894623 10.438574 2.108516 32 1 0 4.000348 11.863035 6.078350 33 1 0 0.811814 12.606969 3.509016 34 1 0 0.897435 7.979326 5.329612 35 1 0 -2.211481 8.977546 4.142624 36 1 0 -2.733966 7.070034 8.957432 37 1 0 -1.029266 6.766792 10.479638 38 1 0 0.623749 5.733934 11.974884 39 1 0 3.196978 4.969250 8.608645 40 1 0 1.518796 5.987034 7.104848 41 1 0 1.958426 8.674992 2.423766 42 1 0 0.460295 10.822977 -0.974642 43 1 0 -1.568514 11.481844 0.371007 44 1 0 -0.941638 11.084343 4.839502 45 1 0 -0.251104 10.109700 6.148901 46 1 0 -0.485579 6.498865 3.638248 47 1 0 -2.260915 6.517498 3.635823 48 1 0 -1.365822 7.427483 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916606 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441518 3.878639 5.595273 2.844494 0.000000 6 N 5.931763 5.179133 6.184641 3.081324 1.348549 7 N 7.626897 5.318725 5.639091 4.496324 2.190276 8 N 2.553697 5.260952 7.401642 2.757200 4.375473 9 N 9.342769 12.683326 13.135219 9.003729 10.161986 10 C 7.212080 5.837229 6.159326 4.060720 2.081057 11 C 6.590530 4.011684 5.246961 3.809311 1.344501 12 C 4.083909 3.009920 5.825514 2.419678 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874924 2.437470 3.842909 15 C 3.712539 3.806125 5.594980 2.957445 5.049804 16 C 1.734592 4.225108 7.157483 2.930353 4.262580 17 C 1.713029 6.334060 9.519525 4.972829 5.920002 18 C 2.540625 6.346885 8.769922 4.068075 5.337966 19 C 8.183117 11.567530 12.236236 7.969783 9.163192 20 C 3.979654 7.629973 9.466835 4.744392 6.048690 21 C 4.695208 8.721993 10.824403 6.068572 7.047176 22 C 6.069209 9.946439 11.619626 6.954550 7.955781 23 C 6.759191 10.210617 11.198243 6.756730 7.996758 24 C 6.292587 9.301293 9.892479 5.598794 7.132417 25 C 4.977813 7.982388 8.955981 4.460840 6.109328 26 C 5.260947 2.372442 3.624015 2.357488 3.010144 27 C 6.418413 3.621645 2.346607 2.648172 3.654679 28 C 7.588211 4.075509 1.343088 4.033247 4.670621 29 C 7.835508 3.614969 2.350925 4.945901 5.142830 30 C 6.922659 2.342237 3.607737 4.796067 4.704438 31 C 5.602348 1.352646 4.066185 3.684650 3.674666 32 H 7.999588 6.912340 6.800757 4.784152 3.123167 33 H 6.771546 3.403970 5.058989 4.300390 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241025 35 H 2.843642 2.286194 6.225281 3.355329 4.111041 36 H 2.447689 7.244724 10.599358 6.036574 6.843725 37 H 4.419062 8.734763 11.356397 6.572822 7.302096 38 H 6.765844 10.809723 12.669206 7.976848 8.806870 39 H 7.118188 9.739836 9.729023 5.785641 7.456797 40 H 4.922030 7.361011 7.944503 3.609866 5.607568 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869205 4.502709 2.595631 5.990265 6.111782 43 H 7.364436 2.554682 4.507690 5.765478 5.434403 44 H 4.146594 2.310726 6.150211 3.359381 2.072097 45 H 3.494412 3.840671 6.765619 2.719065 2.043569 46 H 4.204347 4.648688 5.471309 2.622577 5.177061 47 H 3.462169 4.386395 6.569941 3.940150 5.954601 48 H 4.608858 3.467874 4.877589 3.358342 5.253441 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442885 6.431317 0.000000 9 N 9.176953 11.266772 7.627290 0.000000 10 C 1.320828 1.357194 5.736803 9.953857 0.000000 11 C 2.201424 1.321532 5.663410 11.336394 2.085638 12 C 2.431784 3.599852 3.369544 10.035343 3.470243 13 C 3.293502 4.409260 2.965302 10.001551 4.286433 14 C 4.606504 5.891242 2.475555 10.044201 5.724078 15 C 5.734164 6.925578 3.169135 10.357297 6.776940 16 C 4.711403 6.427235 1.304398 8.888104 5.982481 17 C 6.029924 8.036493 2.305430 7.756005 7.345671 18 C 5.242482 7.366273 1.377543 6.858405 6.548468 19 C 8.244451 10.391831 6.482175 1.162487 9.106197 20 C 5.631035 7.867941 2.461142 5.389727 6.855044 21 C 6.548272 8.799761 3.730688 4.829853 7.728830 22 C 7.271390 9.522146 4.875021 3.508347 8.344808 23 C 7.191077 9.402582 5.085690 2.591201 8.171537 24 C 6.364133 8.534033 4.248325 3.508869 7.346140 25 C 5.531531 7.727912 2.867759 4.830973 6.646737 26 C 4.017551 4.363367 4.421438 11.335006 4.647085 27 C 4.389659 4.473330 5.177428 11.500558 4.769574 28 C 5.473566 5.047018 6.526683 12.813682 5.614664 29 C 6.165246 5.500876 7.201882 13.904809 6.287106 30 C 5.906957 5.407469 6.683472 13.777980 6.194147 31 C 4.901890 4.858129 5.358665 12.559363 5.423546 32 H 2.100222 2.150303 6.357767 9.659396 1.081906 33 H 3.230202 2.148954 6.155950 12.279583 3.145742 34 H 3.254509 5.039136 1.905309 8.155646 4.395750 35 H 5.082984 6.123225 3.320565 10.940956 6.138245 36 H 6.899904 8.926159 3.349440 7.712869 8.199940 37 H 6.920504 9.125613 4.072027 5.633698 8.125340 38 H 8.104754 10.336319 5.833599 3.491000 9.146929 39 H 6.620317 8.677954 4.888212 3.492307 7.481809 40 H 5.116003 7.206846 2.520824 5.645304 6.207849 41 H 4.181366 4.545571 4.920041 10.691868 4.576065 42 H 7.112468 6.226173 8.275211 14.906219 7.111657 43 H 6.703870 6.076754 7.445126 14.691529 6.962900 44 H 3.259710 3.955394 4.079930 10.964988 4.116298 45 H 2.521047 4.186135 2.760490 9.208784 3.749577 46 H 5.635025 6.959966 2.985496 9.629234 6.663197 47 H 6.634274 7.914946 3.468628 10.540140 7.738840 48 H 6.076763 6.932285 4.175758 11.318392 6.976614 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380065 1.552338 0.000000 14 C 4.787470 2.541600 1.563881 0.000000 15 C 5.883341 3.914302 2.559922 1.532918 0.000000 16 C 5.445281 2.965568 2.518982 1.503247 2.479215 17 C 7.207033 4.782694 4.811566 3.912246 4.669242 18 C 6.669698 4.379739 4.263789 3.667442 4.342918 19 C 10.375059 8.959009 8.918542 8.913517 9.256427 20 C 7.386591 5.359560 5.275880 4.929712 5.473904 21 C 8.379741 6.405342 6.522708 6.142177 6.763161 22 C 9.259294 7.483792 7.588274 7.339734 7.878724 23 C 9.257279 7.670898 7.619827 7.537240 7.927622 24 C 8.368508 6.824748 6.587701 6.593361 6.867895 25 C 7.390824 5.626487 5.332572 5.231810 5.558159 26 C 3.299847 2.514513 1.523586 2.534754 2.994815 27 C 3.724561 3.582690 2.532715 3.619720 3.661285 28 C 4.385776 4.722856 3.806967 4.766733 4.653830 29 C 4.687434 5.082012 4.350900 5.121834 5.092992 30 C 4.351265 4.392920 3.848365 4.420313 4.634084 31 C 3.660243 3.108411 2.562013 3.123695 3.613548 32 H 3.130640 4.457050 5.211503 6.628397 7.627679 33 H 1.081162 2.855833 3.585867 4.860546 5.904547 34 H 4.398178 2.662019 1.921868 2.469772 3.061716 35 H 4.898873 2.735722 2.167481 1.093485 2.153864 36 H 8.125484 5.740511 5.870850 4.948535 5.668840 37 H 8.625388 6.561821 6.816732 6.309097 7.040287 38 H 10.098907 8.346777 8.551114 8.270983 8.856987 39 H 8.615763 7.279941 6.927914 7.069105 7.210610 40 H 6.837861 5.136478 4.613976 4.607240 4.787258 41 H 4.019453 3.824102 2.724671 3.859930 3.813248 42 H 5.519607 6.130019 5.434767 6.172651 6.057066 43 H 4.996344 5.073721 4.697679 5.095524 5.347246 44 H 2.718732 1.091196 2.188470 2.809999 4.220992 45 H 3.299555 1.091388 2.176343 2.732623 4.175846 46 H 6.069175 4.220269 2.783100 2.168432 1.092506 47 H 6.834501 4.706991 3.511144 2.170116 1.092910 48 H 5.863055 4.236842 2.827239 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607089 5.695922 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719444 3.025703 2.501347 3.715869 1.402410 22 C 5.975343 4.403148 3.772229 2.451083 2.423367 23 C 6.322708 5.203253 4.267216 1.428714 2.798527 24 C 5.541161 4.942215 3.762450 2.451143 2.423824 25 C 4.158090 3.762403 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749113 10.280736 6.755623 27 C 4.868213 7.229869 6.544555 10.511698 7.359631 28 C 6.122551 8.522671 7.897232 11.845924 8.739208 29 C 6.573673 8.983931 8.545516 12.897392 9.538581 30 C 5.869203 8.214725 7.958899 12.719308 9.088069 31 C 4.527934 6.853055 6.606898 11.479755 7.760379 32 H 6.768709 7.947585 7.061838 8.905577 7.158343 33 H 5.721197 7.616145 7.214116 11.288158 8.079309 34 H 2.422901 4.170342 3.155133 7.093127 3.768217 35 H 2.118887 4.261909 4.330377 9.796727 5.699575 36 H 3.489509 1.080635 2.215255 6.603773 2.939271 37 H 4.825917 2.737540 2.728298 4.581525 2.162658 38 H 6.862915 5.066091 4.646227 2.674004 3.406726 39 H 6.183363 5.881617 4.632053 2.674490 3.407309 40 H 3.779871 4.033603 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264538 9.746001 6.892769 42 H 7.638021 10.050822 9.622080 13.914801 10.608961 43 H 6.515101 8.776845 8.662127 13.614707 9.866074 44 H 3.376575 5.133012 5.001286 9.872363 6.121689 45 H 2.554311 3.921056 3.532123 8.118766 4.475659 46 H 2.763848 4.791628 4.182422 8.565460 5.078065 47 H 2.689321 4.480381 4.393036 9.430284 5.579062 48 H 3.434345 5.703685 5.399190 10.233741 6.521345 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029832 9.069979 9.021702 7.912365 6.702405 27 C 8.693018 9.599554 9.351457 8.128504 7.044668 28 C 10.075776 10.982447 10.709931 9.465140 8.405913 29 C 10.838886 11.845207 11.698921 10.508776 9.368195 30 C 10.322993 11.429347 11.445985 10.350510 9.120802 31 C 8.969670 10.099942 10.178103 9.135063 7.873476 32 H 7.941589 8.390472 8.112822 7.341139 6.832683 33 H 9.098803 10.063493 10.119939 9.215136 8.157258 34 H 5.100689 5.995078 5.839868 4.722010 3.527781 35 H 6.800796 8.069973 8.397398 7.540829 6.166309 36 H 2.928287 4.248915 5.272153 5.287099 4.290821 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243775 9.035657 8.656314 7.381292 6.398784 42 H 11.916167 12.911433 12.736223 11.525496 10.406920 43 H 11.054657 12.213213 12.312798 11.263164 10.000816 44 H 7.088482 8.245575 8.554951 7.776886 6.541049 45 H 5.419270 6.517912 6.812209 6.091276 4.901699 46 H 6.433152 7.420165 7.299480 6.144444 4.914587 47 H 6.774092 7.930474 8.086529 7.124197 5.812725 48 H 7.825950 8.928224 8.927633 7.816051 6.534583 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616405 5.599605 6.416988 7.179987 7.193836 33 H 3.148728 3.672870 4.081479 4.071355 3.593905 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039861 4.996958 5.053680 4.100608 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335350 9.139785 10.509590 11.159094 10.518742 38 H 10.049392 10.624542 12.009651 12.843038 12.381071 39 H 8.133810 8.164828 9.447046 10.583136 10.566940 40 H 5.881181 6.106824 7.445594 8.456929 8.301552 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741849 3.991596 4.930179 4.986495 4.051490 45 H 3.459967 4.486533 5.711442 6.135411 5.431571 46 H 3.321368 3.651435 4.732410 5.437931 5.220945 47 H 4.003988 4.723032 5.635116 5.956178 5.402027 48 H 2.662832 3.187472 3.923727 4.232046 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461378 0.000000 33 H 3.094392 4.161930 0.000000 34 H 4.431121 5.027114 4.973628 0.000000 35 H 2.829543 7.117577 4.765971 3.474297 0.000000 36 H 7.850981 8.752883 8.539054 5.212961 5.205187 37 H 9.141980 8.404763 9.278297 5.630735 6.814896 38 H 11.035593 9.150760 10.906186 7.019710 8.938895 39 H 9.429018 7.387290 9.488412 5.010041 8.078565 40 H 7.113659 6.460587 7.566596 2.739850 5.624313 41 H 3.368901 5.262038 4.237090 3.170741 4.520413 42 H 3.389606 7.959798 4.838324 6.929723 6.060562 43 H 2.135761 7.983188 4.096214 6.552580 4.572746 44 H 2.806691 5.154060 2.676411 3.641912 2.556704 45 H 4.104508 4.599349 3.786177 2.555166 3.024896 46 H 4.246023 7.406211 6.245708 2.639168 3.062187 47 H 4.424281 8.587439 6.821978 3.870534 2.512195 48 H 3.062409 7.870320 5.725520 3.736728 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305443 0.000000 38 H 4.707912 2.456627 0.000000 39 H 6.301670 4.959124 4.305557 0.000000 40 H 4.763501 4.299982 4.958066 2.472567 0.000000 41 H 8.202635 8.801398 10.082413 7.315686 5.415803 42 H 11.087560 12.242220 13.914572 11.558327 9.475491 43 H 9.723633 11.167225 13.133714 11.531802 9.223287 44 H 6.023659 7.103524 9.054888 8.290292 6.096563 45 H 4.826181 5.525926 7.338582 6.660619 4.587239 46 H 5.803033 6.868187 8.444835 6.372268 4.036930 47 H 5.371089 6.958226 8.858623 7.544178 5.157688 48 H 6.700422 8.105699 9.917321 8.081523 5.697106 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477848 5.986484 4.529727 0.000000 45 H 4.562570 7.194422 6.082960 1.772368 0.000000 46 H 3.490510 6.393073 6.056211 4.762101 4.404144 47 H 4.891493 6.870117 5.981903 4.903611 4.822739 48 H 3.550656 5.128921 4.541801 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561179329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000006 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1360 251. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000003 0.000000593 0.000000188 2 9 0.000000317 0.000001079 0.000000652 3 9 -0.000000351 0.000000469 -0.000000058 4 8 -0.000000109 -0.000000035 -0.000000075 5 7 0.000000660 0.000000063 0.000000406 6 7 0.000000718 -0.000000567 0.000000356 7 7 0.000000855 -0.000000443 0.000000456 8 7 -0.000000279 0.000000016 -0.000000137 9 7 -0.000000458 -0.000002063 -0.000001141 10 6 0.000000850 -0.000000762 0.000000356 11 6 0.000000907 -0.000000120 0.000000439 12 6 0.000000424 0.000000070 0.000000357 13 6 0.000000003 0.000000335 0.000000120 14 6 -0.000000129 0.000000657 0.000000167 15 6 -0.000000598 0.000000754 -0.000000094 16 6 -0.000000113 0.000000401 -0.000000001 17 6 0.000000023 0.000000261 0.000000097 18 6 -0.000000138 -0.000000194 -0.000000097 19 6 -0.000000309 -0.000001779 -0.000000885 20 6 -0.000000214 -0.000000494 -0.000000355 21 6 -0.000000105 -0.000000820 -0.000000389 22 6 -0.000000212 -0.000001049 -0.000000541 23 6 -0.000000358 -0.000001312 -0.000000800 24 6 -0.000000465 -0.000001149 -0.000000829 25 6 -0.000000370 -0.000000631 -0.000000524 26 6 0.000000020 0.000000560 0.000000227 27 6 -0.000000179 0.000000411 0.000000058 28 6 -0.000000175 0.000000603 0.000000126 29 6 -0.000000047 0.000000980 0.000000351 30 6 0.000000123 0.000001132 0.000000531 31 6 0.000000164 0.000000927 0.000000500 32 1 0.000000927 -0.000001052 0.000000232 33 1 0.000000879 0.000000223 0.000000729 34 1 -0.000000150 -0.000000068 -0.000000185 35 1 0.000000010 0.000000930 0.000000372 36 1 -0.000000018 0.000000189 0.000000068 37 1 0.000000056 -0.000000570 -0.000000171 38 1 -0.000000047 -0.000001262 -0.000000526 39 1 -0.000000584 -0.000001315 -0.000000937 40 1 -0.000000483 -0.000000626 -0.000000580 41 1 -0.000000270 0.000000135 -0.000000143 42 1 -0.000000068 0.000001134 0.000000403 43 1 0.000000241 0.000001414 0.000000727 44 1 0.000000626 0.000000475 0.000000610 45 1 0.000000470 -0.000000032 0.000000350 46 1 -0.000000724 0.000000552 -0.000000297 47 1 -0.000000708 0.000000994 -0.000000092 48 1 -0.000000607 0.000000987 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000028 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 50 DE= -8.19D-12 DEPred=-5.81D-12 R= 1.41D+00 Trust test= 1.41D+00 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00295 0.00322 0.00416 0.00587 Eigenvalues --- 0.00802 0.00959 0.01141 0.01394 0.01633 Eigenvalues --- 0.01805 0.01917 0.02047 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02181 0.02187 0.02192 Eigenvalues --- 0.02199 0.02211 0.02220 0.02230 0.02237 Eigenvalues --- 0.02245 0.02261 0.02271 0.02295 0.02420 Eigenvalues --- 0.02495 0.02511 0.03253 0.04638 0.04678 Eigenvalues --- 0.04945 0.05166 0.05461 0.05555 0.05594 Eigenvalues --- 0.05799 0.05955 0.06712 0.06907 0.07231 Eigenvalues --- 0.07450 0.08562 0.08604 0.09794 0.12731 Eigenvalues --- 0.15012 0.15591 0.15764 0.15859 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16016 Eigenvalues --- 0.16018 0.16071 0.16178 0.16807 0.18307 Eigenvalues --- 0.18971 0.19423 0.20800 0.22027 0.22178 Eigenvalues --- 0.22434 0.22928 0.23282 0.23393 0.23974 Eigenvalues --- 0.24406 0.24673 0.24839 0.24925 0.25014 Eigenvalues --- 0.25121 0.25274 0.25804 0.26010 0.27255 Eigenvalues --- 0.27751 0.29496 0.29822 0.30771 0.31502 Eigenvalues --- 0.32872 0.33794 0.34457 0.34510 0.34557 Eigenvalues --- 0.34685 0.34741 0.34818 0.35333 0.35412 Eigenvalues --- 0.35420 0.35477 0.35490 0.35496 0.35611 Eigenvalues --- 0.35774 0.35908 0.35975 0.36595 0.36878 Eigenvalues --- 0.40252 0.40420 0.41018 0.41955 0.42443 Eigenvalues --- 0.43007 0.44466 0.45519 0.46025 0.46727 Eigenvalues --- 0.46890 0.46960 0.47587 0.47781 0.48106 Eigenvalues --- 0.48370 0.48973 0.49389 0.51474 0.52222 Eigenvalues --- 0.52824 0.54023 0.54559 0.56557 0.59633 Eigenvalues --- 0.62944 0.68235 1.26370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.73641884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76717866D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 -0.00000 0.00000 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2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 0.00000 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D102 0.01503 -0.00000 0.00000 0.00000 0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000023 0.000004 NO Predicted change in Energy=-1.168513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976757 6.695600 2 9 0 -1.994333 10.815295 2.800158 3 9 0 2.387438 9.359503 -0.035672 4 8 0 1.081008 8.426311 4.480076 5 7 0 1.111717 11.204396 5.090343 6 7 0 2.122920 10.931878 5.939923 7 7 0 2.690434 12.624088 4.552355 8 7 0 -0.489788 7.380848 6.490491 9 7 0 3.765619 4.212177 11.970145 10 6 0 3.042695 11.808003 5.577973 11 6 0 1.467063 12.210279 4.272047 12 6 0 -0.110326 10.433976 5.116347 13 6 0 -0.055212 9.193691 4.184461 14 6 0 -1.352947 8.342992 4.379185 15 6 0 -1.366346 7.119118 3.456260 16 6 0 -1.476124 7.894299 5.808610 17 6 0 -2.183971 7.277379 8.050634 18 6 0 -0.864728 7.031735 7.769227 19 6 0 2.980441 4.692229 11.259919 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115411 6.360090 10.059238 22 6 0 0.815453 5.786413 10.908634 23 6 0 2.015155 5.281922 10.387158 24 6 0 2.268655 5.359964 9.011454 25 6 0 1.327999 5.933006 8.170795 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978594 28 6 0 1.300304 9.719489 0.666066 29 6 0 0.336651 10.505358 0.054533 30 6 0 -0.781840 10.868899 0.796896 31 6 0 -0.894626 10.438572 2.108512 32 1 0 4.000344 11.863031 6.078374 33 1 0 0.811844 12.606946 3.508991 34 1 0 0.897434 7.979331 5.329613 35 1 0 -2.211483 8.977551 4.142628 36 1 0 -2.733961 7.070058 8.957442 37 1 0 -1.029296 6.766724 10.479634 38 1 0 0.623721 5.733865 11.974875 39 1 0 3.197009 4.969316 8.608651 40 1 0 1.518827 5.987102 7.104858 41 1 0 1.958422 8.674989 2.423764 42 1 0 0.460289 10.822967 -0.974648 43 1 0 -1.568518 11.481837 0.371001 44 1 0 -0.941635 11.084351 4.839493 45 1 0 -0.251110 10.109708 6.148896 46 1 0 -0.485585 6.498867 3.638250 47 1 0 -2.260921 6.517502 3.635832 48 1 0 -1.365833 7.427484 2.407927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441510 3.878646 5.595277 2.844490 0.000000 6 N 5.931747 5.179140 6.184663 3.081331 1.348549 7 N 7.626890 5.318738 5.639088 4.496311 2.190275 8 N 2.553697 5.260954 7.401642 2.757202 4.375471 9 N 9.342770 12.683330 13.135219 9.003731 10.161987 10 C 7.212066 5.837240 6.159344 4.060718 2.081057 11 C 6.590528 4.011695 5.246947 3.809295 1.344500 12 C 4.083904 3.009920 5.825514 2.419677 1.444856 13 C 4.031215 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874924 2.437470 3.842908 15 C 3.712541 3.806122 5.594981 2.957448 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262577 17 C 1.713029 6.334060 9.519525 4.972828 5.919994 18 C 2.540625 6.346887 8.769922 4.068076 5.337963 19 C 8.183118 11.567535 12.236236 7.969785 9.163193 20 C 3.979654 7.629976 9.466835 4.744394 6.048689 21 C 4.695207 8.722010 10.824414 6.068586 7.047202 22 C 6.069209 9.946454 11.619636 6.954562 7.955804 23 C 6.759192 10.210621 11.198243 6.756732 7.996758 24 C 6.292589 9.301285 9.892468 5.598783 7.132391 25 C 4.977815 7.982379 8.955969 4.460827 6.109297 26 C 5.260945 2.372442 3.624015 2.357488 3.010148 27 C 6.418412 3.621645 2.346607 2.648172 3.654682 28 C 7.588211 4.075509 1.343088 4.033246 4.670626 29 C 7.835508 3.614970 2.350925 4.945901 5.142837 30 C 6.922659 2.342237 3.607737 4.796067 4.704445 31 C 5.602347 1.352646 4.066185 3.684650 3.674672 32 H 7.999570 6.912351 6.800784 4.784153 3.123167 33 H 6.771551 3.403981 5.058954 4.300369 2.134888 34 H 4.096395 4.775264 5.736834 0.977344 3.241020 35 H 2.843640 2.286194 6.225283 3.355329 4.111041 36 H 2.447688 7.244722 10.599357 6.036573 6.843715 37 H 4.419060 8.734791 11.356417 6.572846 7.302144 38 H 6.765842 10.809745 12.669222 7.976866 8.806908 39 H 7.118191 9.739820 9.729001 5.785620 7.456752 40 H 4.922034 7.360990 7.944478 3.609834 5.607509 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111789 43 H 7.364436 2.554682 4.507690 5.765478 5.434411 44 H 4.146595 2.310726 6.150208 3.359381 2.072098 45 H 3.494402 3.840668 6.765620 2.719067 2.043568 46 H 4.204350 4.648685 5.471307 2.622580 5.177060 47 H 3.462171 4.386394 6.569943 3.940151 5.954600 48 H 4.608859 3.467870 4.877593 3.358347 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431310 0.000000 9 N 9.176950 11.266759 7.627291 0.000000 10 C 1.320828 1.357194 5.736795 9.953845 0.000000 11 C 2.201424 1.321532 5.663406 11.336388 2.085638 12 C 2.431784 3.599852 3.369548 10.035351 3.470243 13 C 3.293509 4.409256 2.965304 10.001555 4.286435 14 C 4.606505 5.891240 2.475555 10.044203 5.724077 15 C 5.734170 6.925575 3.169135 10.357297 6.776942 16 C 4.711395 6.427230 1.304398 8.888105 5.982473 17 C 6.029907 8.036484 2.305430 7.756007 7.345654 18 C 5.242471 7.366264 1.377543 6.858406 6.548456 19 C 8.244447 10.391819 6.482176 1.162487 9.106185 20 C 5.631027 7.867932 2.461142 5.389728 6.855032 21 C 6.548292 8.799784 3.730692 4.829853 7.728850 22 C 7.271408 9.522166 4.875025 3.508347 8.344824 23 C 7.191072 9.402570 5.085690 2.591201 8.171525 24 C 6.364100 8.533989 4.248322 3.508869 7.346096 25 C 5.531492 7.727866 2.867755 4.830973 6.646690 26 C 4.017565 4.363368 4.421440 11.335008 4.647096 27 C 4.389678 4.473326 5.177429 11.500559 4.769587 28 C 5.473587 5.047019 6.526684 12.813683 5.614681 29 C 6.165265 5.500883 7.201883 13.904810 6.287126 30 C 5.906972 5.407481 6.683474 13.777983 6.194165 31 C 4.901902 4.858138 5.358667 12.559366 5.423559 32 H 2.100222 2.150303 6.357758 9.659380 1.081906 33 H 3.230202 2.148954 6.155948 12.279579 3.145742 34 H 3.254509 5.039121 1.905310 8.155648 4.395742 35 H 5.082983 6.123226 3.320565 10.940957 6.138245 36 H 6.899882 8.926147 3.349440 7.712872 8.199919 37 H 6.920545 9.125663 4.072036 5.633697 8.125384 38 H 8.104788 10.336358 5.833603 3.491000 9.146963 39 H 6.620266 8.677885 4.888207 3.492308 7.481741 40 H 5.115937 7.206769 2.520815 5.645304 6.207772 41 H 4.181385 4.545561 4.920042 10.691868 4.576075 42 H 7.112488 6.226182 8.275212 14.906220 7.111678 43 H 6.703884 6.076770 7.445128 14.691532 6.962918 44 H 3.259707 3.955397 4.079937 10.964998 4.116297 45 H 2.521042 4.186136 2.760494 9.208795 3.749574 46 H 5.635032 6.959958 2.985496 9.629235 6.663198 47 H 6.634276 7.914943 3.468625 10.540136 7.738840 48 H 6.076773 6.932285 4.175759 11.318392 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380058 1.552338 0.000000 14 C 4.787467 2.541600 1.563881 0.000000 15 C 5.883336 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965568 2.518982 1.503247 2.479215 17 C 7.207029 4.782693 4.811565 3.912246 4.669243 18 C 6.669695 4.379742 4.263791 3.667442 4.342918 19 C 10.375054 8.959016 8.918545 8.913518 9.256427 20 C 7.386588 5.359565 5.275883 4.929713 5.473904 21 C 8.379769 6.405369 6.522724 6.142182 6.763156 22 C 9.259317 7.483816 7.588287 7.339738 7.878720 23 C 9.257274 7.670905 7.619830 7.537241 7.927622 24 C 8.368474 6.824735 6.587692 6.593358 6.867899 25 C 7.390787 5.626470 5.332560 5.231807 5.558164 26 C 3.299841 2.514513 1.523586 2.534754 2.994815 27 C 3.724548 3.582690 2.532715 3.619721 3.661286 28 C 4.385766 4.722856 3.806966 4.766733 4.653831 29 C 4.687431 5.082012 4.350900 5.121834 5.092992 30 C 4.351268 4.392920 3.848364 4.420313 4.634084 31 C 3.660246 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211508 6.628396 7.627683 33 H 1.081162 2.855834 3.585855 4.860542 5.904537 34 H 4.398163 2.662019 1.921868 2.469772 3.061718 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125479 5.740507 5.870848 4.948534 5.668842 37 H 8.625441 6.561866 6.816759 6.309107 7.040281 38 H 10.098947 8.346813 8.551135 8.270989 8.856980 39 H 8.615706 7.279915 6.927896 7.069100 7.210617 40 H 6.837794 5.136438 4.613949 4.607232 4.787269 41 H 4.019435 3.824102 2.724671 3.859931 3.813250 42 H 5.519604 6.130019 5.434766 6.172652 6.057066 43 H 4.996352 5.073721 4.697679 5.095524 5.347244 44 H 2.718738 1.091196 2.188471 2.810002 4.220994 45 H 3.299558 1.091388 2.176342 2.732619 4.175843 46 H 6.069165 4.220269 2.783100 2.168432 1.092506 47 H 6.834497 4.706990 3.511145 2.170116 1.092910 48 H 5.863052 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402411 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267217 1.428714 2.798528 24 C 5.541159 4.942220 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280739 6.755625 27 C 4.868213 7.229869 6.544556 10.511699 7.359632 28 C 6.122551 8.522671 7.897233 11.845924 8.739209 29 C 6.573673 8.983931 8.545517 12.897394 9.538582 30 C 5.869204 8.214725 7.958901 12.719310 9.088071 31 C 4.527934 6.853055 6.606900 11.479758 7.760382 32 H 6.768700 7.947563 7.061822 8.905561 7.158327 33 H 5.721196 7.616148 7.214117 11.288155 8.079308 34 H 2.422900 4.170342 3.155134 7.093130 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603776 2.939272 37 H 4.825924 2.737532 2.728299 4.581524 2.162659 38 H 6.862919 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881623 4.632053 2.674491 3.407309 40 H 3.779866 4.033611 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746001 6.892769 42 H 7.638022 10.050822 9.622082 13.914803 10.608962 43 H 6.515102 8.776846 8.662129 13.614710 9.866077 44 H 3.376580 5.133016 5.001294 9.872373 6.121698 45 H 2.554308 3.921051 3.532126 8.118777 4.475666 46 H 2.763849 4.791631 4.182424 8.565461 5.078066 47 H 2.689320 4.480381 4.393034 9.430281 5.579059 48 H 3.434345 5.703686 5.399191 10.233742 6.521345 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029846 9.069991 9.021704 7.912355 6.702393 27 C 8.693031 9.599566 9.351458 8.128493 7.044655 28 C 10.075788 10.982458 10.709932 9.465129 8.405901 29 C 10.838899 11.845219 11.698923 10.508766 9.368184 30 C 10.323007 11.429360 11.445987 10.350500 9.120792 31 C 8.969685 10.099956 10.178107 9.135055 7.873466 32 H 7.941604 8.390485 8.112804 7.341089 6.832631 33 H 9.098833 10.063519 10.119937 9.215105 8.157224 34 H 5.100702 5.995089 5.839870 4.722001 3.527768 35 H 6.800802 8.069978 8.397398 7.540825 6.166304 36 H 2.928279 4.248910 5.272156 5.287108 4.290830 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243787 9.035667 8.656314 7.381281 6.398771 42 H 11.916180 12.911445 12.736225 11.525486 10.406909 43 H 11.054672 12.213226 12.312801 11.263155 10.000806 44 H 7.088514 8.245603 8.554962 7.776877 6.541036 45 H 5.419301 6.517940 6.812220 6.091266 4.901683 46 H 6.433147 7.420160 7.299481 6.144450 4.914595 47 H 6.774079 7.930462 8.086525 7.124203 5.812733 48 H 7.825948 8.928222 8.927634 7.816055 6.534588 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616419 5.599625 6.417013 7.180012 7.193857 33 H 3.148710 3.672840 4.081449 4.071334 3.593897 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294803 8.306128 9.593836 10.024556 9.210672 37 H 8.335376 9.139808 10.509613 11.159118 10.518768 38 H 10.049411 10.624560 12.009669 12.843057 12.381091 39 H 8.133791 8.164808 9.447026 10.583116 10.566922 40 H 5.881155 6.106797 7.445570 8.456906 8.301530 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651433 4.732408 5.437929 5.220943 47 H 4.003989 4.723034 5.635118 5.956180 5.402027 48 H 2.662834 3.187475 3.923730 4.232047 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461394 0.000000 33 H 3.094387 4.161930 0.000000 34 H 4.431121 5.027108 4.973611 0.000000 35 H 2.829544 7.117576 4.765974 3.474297 0.000000 36 H 7.850980 8.752856 8.539056 5.212960 5.205184 37 H 9.142006 8.404803 9.278354 5.630757 6.814907 38 H 11.035614 9.150792 10.906229 7.019726 8.938903 39 H 9.429001 7.387216 9.488358 5.010023 8.078558 40 H 7.113636 6.460506 7.566533 2.739818 5.624304 41 H 3.368901 5.262056 4.237056 3.170741 4.520414 42 H 3.389606 7.959826 4.838304 6.929723 6.060564 43 H 2.135761 7.983209 4.096215 6.552580 4.572748 44 H 2.806688 5.154058 2.676420 3.641914 2.556705 45 H 4.104506 4.599345 3.786182 2.555168 3.024889 46 H 4.246020 7.406215 6.245691 2.639171 3.062187 47 H 4.424281 8.587440 6.821972 3.870535 2.512196 48 H 3.062407 7.870331 5.725509 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305421 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301681 4.959124 4.305557 0.000000 40 H 4.763514 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801419 10.082429 7.315664 5.415776 42 H 11.087559 12.242244 13.914590 11.558308 9.475468 43 H 9.723632 11.167252 13.133735 11.531785 9.223266 44 H 6.023660 7.103574 9.054927 8.290270 6.096531 45 H 4.826173 5.525975 7.338621 6.660596 4.587201 46 H 5.803038 6.868180 8.444828 6.372277 4.036947 47 H 5.371091 6.958206 8.858606 7.544191 5.157709 48 H 6.700423 8.105696 9.917317 8.081528 5.697115 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490510 6.393070 6.056208 4.762103 4.404145 47 H 4.891495 6.870119 5.981904 4.903614 4.822735 48 H 3.550661 5.128922 4.541798 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562315315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000032 -0.000002 0.000007 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3518. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3518. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000167 0.000000634 0.000000282 2 9 0.000000305 0.000001093 0.000000671 3 9 -0.000000379 0.000000468 -0.000000036 4 8 -0.000000107 0.000000015 -0.000000168 5 7 0.000000688 -0.000000201 0.000000432 6 7 0.000000599 -0.000000525 0.000000185 7 7 0.000000979 -0.000000389 0.000000454 8 7 -0.000000139 -0.000000077 0.000000095 9 7 -0.000000473 -0.000002043 -0.000001158 10 6 0.000000875 -0.000000770 0.000000340 11 6 0.000000808 -0.000000121 0.000000641 12 6 0.000000503 0.000000245 0.000000378 13 6 0.000000099 0.000000312 0.000000233 14 6 -0.000000153 0.000000591 0.000000039 15 6 -0.000000574 0.000000812 -0.000000089 16 6 -0.000000053 0.000000435 0.000000155 17 6 0.000000024 0.000000164 -0.000000007 18 6 -0.000000140 -0.000000040 -0.000000302 19 6 -0.000000201 -0.000001860 -0.000000794 20 6 -0.000000240 -0.000000518 -0.000000353 21 6 -0.000000105 -0.000000693 -0.000000434 22 6 -0.000000219 -0.000001075 -0.000000482 23 6 -0.000000442 -0.000001261 -0.000000826 24 6 -0.000000442 -0.000001135 -0.000000923 25 6 -0.000000437 -0.000000741 -0.000000560 26 6 -0.000000032 0.000000553 0.000000260 27 6 -0.000000075 0.000000392 -0.000000028 28 6 -0.000000192 0.000000639 0.000000088 29 6 -0.000000052 0.000000970 0.000000402 30 6 0.000000176 0.000001126 0.000000500 31 6 0.000000089 0.000000969 0.000000404 32 1 0.000000943 -0.000001057 0.000000219 33 1 0.000000848 0.000000233 0.000000688 34 1 -0.000000206 -0.000000155 -0.000000095 35 1 -0.000000035 0.000000931 0.000000333 36 1 -0.000000001 0.000000161 0.000000017 37 1 0.000000085 -0.000000553 -0.000000174 38 1 -0.000000027 -0.000001251 -0.000000510 39 1 -0.000000580 -0.000001331 -0.000000916 40 1 -0.000000496 -0.000000617 -0.000000556 41 1 -0.000000274 0.000000121 -0.000000129 42 1 -0.000000067 0.000001126 0.000000418 43 1 0.000000248 0.000001406 0.000000746 44 1 0.000000561 0.000000434 0.000000591 45 1 0.000000481 0.000000033 0.000000351 46 1 -0.000000690 0.000000538 -0.000000270 47 1 -0.000000714 0.000001004 -0.000000087 48 1 -0.000000599 0.000001007 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000606 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 0.000000035 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 51 DE= 2.68D-11 DEPred=-1.17D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00290 0.00322 0.00414 0.00584 Eigenvalues --- 0.00806 0.00959 0.01144 0.01393 0.01633 Eigenvalues --- 0.01805 0.01918 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02192 Eigenvalues --- 0.02199 0.02211 0.02219 0.02230 0.02237 Eigenvalues --- 0.02245 0.02261 0.02271 0.02295 0.02419 Eigenvalues --- 0.02495 0.02514 0.03252 0.04636 0.04678 Eigenvalues --- 0.04956 0.05169 0.05458 0.05555 0.05593 Eigenvalues --- 0.05813 0.05963 0.06713 0.06907 0.07239 Eigenvalues --- 0.07447 0.08582 0.08607 0.09796 0.12734 Eigenvalues --- 0.15021 0.15587 0.15769 0.15868 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16016 Eigenvalues --- 0.16018 0.16072 0.16178 0.16813 0.18343 Eigenvalues --- 0.18987 0.19417 0.20768 0.22028 0.22166 Eigenvalues --- 0.22416 0.22925 0.23281 0.23388 0.23977 Eigenvalues --- 0.24409 0.24673 0.24826 0.24927 0.25014 Eigenvalues --- 0.25120 0.25274 0.25804 0.26020 0.27242 Eigenvalues --- 0.27748 0.29497 0.29820 0.30782 0.31481 Eigenvalues --- 0.32868 0.33790 0.34457 0.34510 0.34552 Eigenvalues --- 0.34685 0.34741 0.34818 0.35332 0.35414 Eigenvalues --- 0.35420 0.35477 0.35490 0.35495 0.35616 Eigenvalues --- 0.35775 0.35912 0.35976 0.36591 0.36888 Eigenvalues --- 0.40238 0.40428 0.41074 0.41963 0.42440 Eigenvalues --- 0.42996 0.44509 0.45521 0.45966 0.46709 Eigenvalues --- 0.46883 0.46959 0.47592 0.47784 0.48106 Eigenvalues --- 0.48377 0.48985 0.49467 0.51465 0.52198 Eigenvalues --- 0.52783 0.54035 0.54532 0.56560 0.59633 Eigenvalues --- 0.62943 0.68255 1.26392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.30618618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75922822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15629 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24920 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07520 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 0.00000 0.00000 -0.00000 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0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.596667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976744 6.695594 2 9 0 -1.994332 10.815297 2.800162 3 9 0 2.387440 9.359512 -0.035671 4 8 0 1.081009 8.426306 4.480074 5 7 0 1.111715 11.204392 5.090347 6 7 0 2.122924 10.931869 5.939918 7 7 0 2.690426 12.624093 4.552362 8 7 0 -0.489788 7.380844 6.490488 9 7 0 3.765620 4.212189 11.970150 10 6 0 3.042694 11.807999 5.577971 11 6 0 1.467054 12.210283 4.272057 12 6 0 -0.110326 10.433970 5.116350 13 6 0 -0.055211 9.193688 4.184461 14 6 0 -1.352946 8.342987 4.379182 15 6 0 -1.366344 7.119115 3.456254 16 6 0 -1.476125 7.894293 5.808606 17 6 0 -2.183973 7.277369 8.050628 18 6 0 -0.864729 7.031730 7.769223 19 6 0 2.980441 4.692238 11.259923 20 6 0 0.122833 6.437033 8.679354 21 6 0 -0.115400 6.360116 10.059240 22 6 0 0.815464 5.786443 10.908638 23 6 0 2.015155 5.281927 10.387160 24 6 0 2.268644 5.359942 9.011452 25 6 0 1.327988 5.932981 8.170791 26 6 0 0.069229 9.646553 2.735067 27 6 0 1.185630 9.289130 1.978594 28 6 0 1.300306 9.719496 0.666067 29 6 0 0.336653 10.505367 0.054537 30 6 0 -0.781838 10.868906 0.796900 31 6 0 -0.894625 10.438575 2.108515 32 1 0 4.000346 11.863025 6.078366 33 1 0 0.811830 12.606956 3.509009 34 1 0 0.897434 7.979325 5.329610 35 1 0 -2.211482 8.977547 4.142625 36 1 0 -2.733963 7.070043 8.957434 37 1 0 -1.029276 6.766771 10.479635 38 1 0 0.623741 5.733917 11.974882 39 1 0 3.196991 4.969276 8.608648 40 1 0 1.518807 5.987057 7.104851 41 1 0 1.958423 8.674991 2.423762 42 1 0 0.460292 10.822979 -0.974643 43 1 0 -1.568516 11.481846 0.371007 44 1 0 -0.941636 11.084344 4.839500 45 1 0 -0.251108 10.109698 6.148899 46 1 0 -0.485583 6.498865 3.638244 47 1 0 -2.260919 6.517499 3.635824 48 1 0 -1.365830 7.427484 2.407921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441513 3.878643 5.595276 2.844492 0.000000 6 N 5.931754 5.179137 6.184653 3.081327 1.348549 7 N 7.626893 5.318732 5.639090 4.496317 2.190275 8 N 2.553697 5.260953 7.401643 2.757201 4.375469 9 N 9.342770 12.683326 13.135222 9.003730 10.161978 10 C 7.212072 5.837235 6.159336 4.060718 2.081057 11 C 6.590528 4.011690 5.246954 3.809303 1.344500 12 C 4.083906 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002831 5.874924 2.437470 3.842909 15 C 3.712540 3.806124 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930353 4.262578 17 C 1.713029 6.334059 9.519526 4.972828 5.919994 18 C 2.540625 6.346885 8.769922 4.068075 5.337960 19 C 8.183118 11.567531 12.236239 7.969784 9.163185 20 C 3.979654 7.629973 9.466837 4.744393 6.048684 21 C 4.695208 8.721997 10.824408 6.068577 7.047178 22 C 6.069209 9.946442 11.619631 6.954554 7.955781 23 C 6.759192 10.210617 11.198245 6.756731 7.996750 24 C 6.292588 9.301290 9.892478 5.598791 7.132401 25 C 4.977814 7.982385 8.955979 4.460836 6.109311 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670624 29 C 7.835508 3.614970 2.350925 4.945901 5.142834 30 C 6.922659 2.342237 3.607737 4.796067 4.704442 31 C 5.602347 1.352646 4.066185 3.684650 3.674670 32 H 7.999578 6.912346 6.800772 4.784152 3.123167 33 H 6.771548 3.403976 5.058971 4.300379 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241021 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244721 10.599358 6.036573 6.843716 37 H 4.419061 8.734770 11.356404 6.572830 7.302106 38 H 6.765843 10.809728 12.669213 7.976854 8.806874 39 H 7.118189 9.739831 9.729019 5.785634 7.456775 40 H 4.922032 7.361005 7.944497 3.609856 5.607543 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990265 6.111786 43 H 7.364436 2.554682 4.507690 5.765478 5.434408 44 H 4.146594 2.310726 6.150210 3.359381 2.072097 45 H 3.494406 3.840669 6.765620 2.719066 2.043569 46 H 4.204349 4.648687 5.471308 2.622579 5.177060 47 H 3.462169 4.386395 6.569943 3.940151 5.954600 48 H 4.608858 3.467873 4.877593 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442879 6.431310 0.000000 9 N 9.176941 11.266754 7.627291 0.000000 10 C 1.320828 1.357194 5.736795 9.953839 0.000000 11 C 2.201424 1.321532 5.663405 11.336382 2.085638 12 C 2.431784 3.599852 3.369544 10.035342 3.470243 13 C 3.293505 4.409258 2.965303 10.001552 4.286434 14 C 4.606504 5.891241 2.475556 10.044203 5.724077 15 C 5.734167 6.925577 3.169137 10.357302 6.776941 16 C 4.711397 6.427231 1.304398 8.888105 5.982476 17 C 6.029911 8.036485 2.305430 7.756006 7.345658 18 C 5.242472 7.366264 1.377543 6.858406 6.548456 19 C 8.244439 10.391814 6.482176 1.162487 9.106179 20 C 5.631023 7.867929 2.461142 5.389728 6.855030 21 C 6.548269 8.799759 3.730689 4.829853 7.728826 22 C 7.271385 9.522142 4.875023 3.508347 8.344801 23 C 7.191065 9.402566 5.085690 2.591201 8.171520 24 C 6.364112 8.534007 4.248324 3.508870 7.346114 25 C 5.531509 7.727887 2.867758 4.830974 6.646711 26 C 4.017558 4.363369 4.421439 11.335007 4.647091 27 C 4.389669 4.473329 5.177429 11.500560 4.769581 28 C 5.473577 5.047019 6.526684 12.813684 5.614674 29 C 6.165256 5.500880 7.201883 13.904810 6.287117 30 C 5.906965 5.407476 6.683473 13.777982 6.194157 31 C 4.901897 4.858134 5.358666 12.559364 5.423553 32 H 2.100222 2.150303 6.357759 9.659374 1.081906 33 H 3.230202 2.148954 6.155946 12.279572 3.145742 34 H 3.254507 5.039127 1.905309 8.155647 4.395744 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899888 8.926149 3.349440 7.712870 8.199925 37 H 6.920508 9.125621 4.072030 5.633698 8.125345 38 H 8.104754 10.336320 5.833600 3.491000 9.146927 39 H 6.620291 8.677920 4.888210 3.492308 7.481774 40 H 5.115974 7.206812 2.520821 5.645304 6.207814 41 H 4.181377 4.545567 4.920042 10.691870 4.576070 42 H 7.112479 6.226178 8.275212 14.906221 7.111668 43 H 6.703878 6.076763 7.445127 14.691530 6.962910 44 H 3.259709 3.955395 4.079931 10.964987 4.116298 45 H 2.521044 4.186136 2.760489 9.208783 3.749575 46 H 5.635028 6.959962 2.985499 9.629241 6.663197 47 H 6.634274 7.914945 3.468628 10.540144 7.738840 48 H 6.076769 6.932286 4.175760 11.318397 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380062 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883339 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207027 4.782691 4.811565 3.912246 4.669243 18 C 6.669692 4.379737 4.263789 3.667442 4.342920 19 C 10.375047 8.959007 8.918542 8.913519 9.256431 20 C 7.386584 5.359558 5.275880 4.929713 5.473907 21 C 8.379743 6.405347 6.522712 6.142178 6.763162 22 C 9.259293 7.483795 7.588277 7.339735 7.878726 23 C 9.257268 7.670896 7.619827 7.537241 7.927626 24 C 8.368488 6.824740 6.587698 6.593361 6.867901 25 C 7.390804 5.626478 5.332567 5.231810 5.558165 26 C 3.299844 2.514513 1.523586 2.534754 2.994816 27 C 3.724555 3.582690 2.532715 3.619721 3.661286 28 C 4.385771 4.722856 3.806967 4.766733 4.653832 29 C 4.687433 5.082012 4.350900 5.121835 5.092994 30 C 4.351267 4.392920 3.848365 4.420314 4.634085 31 C 3.660245 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211505 6.628396 7.627681 33 H 1.081162 2.855834 3.585861 4.860544 5.904543 34 H 4.398169 2.662018 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125477 5.740506 5.870848 4.948534 5.668842 37 H 8.625399 6.561832 6.816740 6.309100 7.040287 38 H 10.098911 8.346784 8.551120 8.270985 8.856988 39 H 8.615735 7.279929 6.927908 7.069105 7.210617 40 H 6.837832 5.136462 4.613968 4.607239 4.787266 41 H 4.019444 3.824102 2.724671 3.859930 3.813249 42 H 5.519606 6.130019 5.434767 6.172652 6.057067 43 H 4.996349 5.073721 4.697679 5.095525 5.347247 44 H 2.718735 1.091196 2.188471 2.810000 4.220993 45 H 3.299556 1.091388 2.176342 2.732620 4.175844 46 H 6.069170 4.220269 2.783100 2.168432 1.092506 47 H 6.834499 4.706990 3.511145 2.170116 1.092910 48 H 5.863055 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715870 1.402410 22 C 5.975344 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942217 3.762451 2.451143 2.423824 25 C 4.158090 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749113 10.280738 6.755623 27 C 4.868213 7.229869 6.544556 10.511700 7.359632 28 C 6.122551 8.522671 7.897233 11.845926 8.739209 29 C 6.573673 8.983931 8.545517 12.897394 9.538582 30 C 5.869204 8.214724 7.958899 12.719309 9.088070 31 C 4.527934 6.853055 6.606898 11.479756 7.760380 32 H 6.768703 7.947569 7.061824 8.905555 7.158326 33 H 5.721196 7.616143 7.214112 11.288149 8.079303 34 H 2.422901 4.170342 3.155133 7.093129 3.768217 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603774 2.939271 37 H 4.825919 2.737537 2.728298 4.581525 2.162659 38 H 6.862916 5.066090 4.646227 2.674004 3.406726 39 H 6.183362 5.881619 4.632053 2.674491 3.407309 40 H 3.779870 4.033606 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746003 6.892770 42 H 7.638022 10.050822 9.622081 13.914803 10.608962 43 H 6.515102 8.776845 8.662127 13.614708 9.866075 44 H 3.376577 5.133011 5.001287 9.872362 6.121689 45 H 2.554308 3.921050 3.532120 8.118765 4.475657 46 H 2.763849 4.791632 4.182426 8.565467 5.078070 47 H 2.689320 4.480382 4.393037 9.430288 5.579063 48 H 3.434345 5.703686 5.399192 10.233747 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029836 9.069982 9.021702 7.912362 6.702401 27 C 8.693022 9.599559 9.351458 8.128502 7.044665 28 C 10.075780 10.982451 10.709933 9.465138 8.405911 29 C 10.838890 11.845211 11.698923 10.508774 9.368193 30 C 10.322997 11.429350 11.445986 10.350507 9.120800 31 C 8.969674 10.099946 10.178104 9.135061 7.873473 32 H 7.941582 8.390462 8.112800 7.341109 6.832654 33 H 9.098807 10.063495 10.119931 9.215118 8.157240 34 H 5.100693 5.995082 5.839869 4.722007 3.527777 35 H 6.800797 8.069974 8.397398 7.540828 6.166308 36 H 2.928284 4.248913 5.272153 5.287102 4.290824 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243780 9.035662 8.656316 7.381290 6.398781 42 H 11.916171 12.911437 12.736225 11.525494 10.406918 43 H 11.054661 12.213216 12.312799 11.263161 10.000813 44 H 7.088489 8.245580 8.554951 7.776880 6.541042 45 H 5.419276 6.517916 6.812208 6.091268 4.901689 46 H 6.433155 7.420169 7.299486 6.144452 4.914596 47 H 6.774090 7.930473 8.086531 7.124203 5.812731 48 H 7.825952 8.928227 8.927638 7.816058 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616412 5.599616 6.417002 7.180000 7.193847 33 H 3.148719 3.672855 4.081464 4.071345 3.593901 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039861 4.996959 5.053681 4.100609 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335358 9.139792 10.509598 11.159101 10.518750 38 H 10.049397 10.624549 12.009657 12.843044 12.381076 39 H 8.133805 8.164823 9.447042 10.583131 10.566936 40 H 5.881174 6.106817 7.445588 8.456923 8.301546 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930177 4.986493 4.051489 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321368 3.651434 4.732410 5.437931 5.220945 47 H 4.003989 4.723034 5.635119 5.956181 5.402029 48 H 2.662834 3.187475 3.923730 4.232049 3.844454 31 32 33 34 35 31 C 0.000000 32 H 6.461387 0.000000 33 H 3.094390 4.161930 0.000000 34 H 4.431121 5.027109 4.973618 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850979 8.752864 8.539051 5.212960 5.205185 37 H 9.141987 8.404765 9.278311 5.630742 6.814898 38 H 11.035599 9.150755 10.906193 7.019716 8.938897 39 H 9.429013 7.387252 9.488386 5.010035 8.078563 40 H 7.113652 6.460550 7.566569 2.739840 5.624311 41 H 3.368901 5.262048 4.237073 3.170741 4.520414 42 H 3.389606 7.959813 4.838315 6.929723 6.060563 43 H 2.135761 7.983199 4.096215 6.552580 4.572748 44 H 2.806689 5.154059 2.676415 3.641912 2.556704 45 H 4.104507 4.599347 3.786179 2.555165 3.024891 46 H 4.246022 7.406212 6.245700 2.639171 3.062187 47 H 4.424282 8.587439 6.821976 3.870535 2.512196 48 H 3.062409 7.870327 5.725516 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305434 0.000000 38 H 4.707908 2.456627 0.000000 39 H 6.301674 4.959124 4.305557 0.000000 40 H 4.763505 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801405 10.082419 7.315681 5.415796 42 H 11.087559 12.242227 13.914577 11.558323 9.475486 43 H 9.723632 11.167232 13.133720 11.531798 9.223282 44 H 6.023656 7.103537 9.054897 8.290282 6.096551 45 H 4.826173 5.525937 7.338590 6.660608 4.587223 46 H 5.803038 6.868188 8.444838 6.372277 4.036942 47 H 5.371091 6.958221 8.858620 7.544187 5.157698 48 H 6.700424 8.105700 9.917323 8.081530 5.697114 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477847 5.986482 4.529726 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490510 6.393072 6.056210 4.762102 4.404144 47 H 4.891494 6.870121 5.981906 4.903612 4.822736 48 H 3.550660 5.128923 4.541801 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562921984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000025 0.000001 -0.000004 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 4.65D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 124. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 0.000000604 0.000000206 2 9 0.000000347 0.000001071 0.000000634 3 9 -0.000000301 0.000000452 -0.000000104 4 8 -0.000000157 -0.000000036 -0.000000077 5 7 0.000000604 -0.000000136 0.000000441 6 7 0.000000713 -0.000000498 0.000000293 7 7 0.000001036 -0.000000478 0.000000536 8 7 -0.000000312 0.000000175 -0.000000413 9 7 -0.000000457 -0.000002062 -0.000001144 10 6 0.000000850 -0.000000717 0.000000291 11 6 0.000000824 -0.000000064 0.000000499 12 6 0.000000425 0.000000127 0.000000380 13 6 0.000000009 0.000000374 0.000000061 14 6 -0.000000205 0.000000596 0.000000232 15 6 -0.000000561 0.000000829 -0.000000066 16 6 -0.000000099 0.000000411 -0.000000008 17 6 -0.000000192 0.000000230 0.000000103 18 6 -0.000000129 -0.000000182 -0.000000011 19 6 -0.000000487 -0.000001670 -0.000001048 20 6 -0.000000161 -0.000000561 -0.000000307 21 6 -0.000000067 -0.000000731 -0.000000302 22 6 -0.000000105 -0.000001152 -0.000000590 23 6 -0.000000293 -0.000001353 -0.000000718 24 6 -0.000000438 -0.000001134 -0.000000671 25 6 -0.000000375 -0.000000739 -0.000000576 26 6 0.000000045 0.000000566 0.000000194 27 6 -0.000000283 0.000000441 0.000000158 28 6 -0.000000179 0.000000583 0.000000179 29 6 -0.000000029 0.000000994 0.000000293 30 6 0.000000062 0.000001149 0.000000588 31 6 0.000000240 0.000000840 0.000000576 32 1 0.000000904 -0.000001057 0.000000224 33 1 0.000000848 0.000000237 0.000000676 34 1 -0.000000099 -0.000000120 -0.000000165 35 1 0.000000009 0.000000865 0.000000359 36 1 -0.000000034 0.000000146 0.000000093 37 1 0.000000042 -0.000000576 -0.000000177 38 1 -0.000000065 -0.000001269 -0.000000554 39 1 -0.000000598 -0.000001291 -0.000000942 40 1 -0.000000473 -0.000000586 -0.000000605 41 1 -0.000000277 0.000000140 -0.000000156 42 1 -0.000000065 0.000001139 0.000000378 43 1 0.000000230 0.000001425 0.000000712 44 1 0.000000641 0.000000451 0.000000610 45 1 0.000000493 0.000000046 0.000000330 46 1 -0.000000731 0.000000547 -0.000000296 47 1 -0.000000697 0.000000995 -0.000000106 48 1 -0.000000598 0.000000979 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000043 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 52 DE= -2.14D-11 DEPred=-4.60D-12 R= 4.65D+00 Trust test= 4.65D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00172 0.00297 0.00322 0.00417 0.00594 Eigenvalues --- 0.00801 0.00957 0.01136 0.01397 0.01633 Eigenvalues --- 0.01805 0.01918 0.02046 0.02075 0.02079 Eigenvalues --- 0.02139 0.02150 0.02181 0.02187 0.02192 Eigenvalues --- 0.02199 0.02211 0.02219 0.02231 0.02237 Eigenvalues --- 0.02245 0.02261 0.02271 0.02295 0.02419 Eigenvalues --- 0.02495 0.02512 0.03250 0.04637 0.04679 Eigenvalues --- 0.04931 0.05164 0.05460 0.05556 0.05593 Eigenvalues --- 0.05789 0.05951 0.06716 0.06904 0.07228 Eigenvalues --- 0.07450 0.08560 0.08604 0.09798 0.12741 Eigenvalues --- 0.15065 0.15586 0.15765 0.15850 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16016 Eigenvalues --- 0.16018 0.16072 0.16179 0.16817 0.18259 Eigenvalues --- 0.18965 0.19405 0.20780 0.22025 0.22141 Eigenvalues --- 0.22400 0.22922 0.23280 0.23389 0.23981 Eigenvalues --- 0.24390 0.24664 0.24828 0.24925 0.25013 Eigenvalues --- 0.25121 0.25282 0.25807 0.26006 0.27240 Eigenvalues --- 0.27756 0.29501 0.29823 0.30779 0.31500 Eigenvalues --- 0.32885 0.33782 0.34455 0.34510 0.34556 Eigenvalues --- 0.34675 0.34725 0.34818 0.35332 0.35413 Eigenvalues --- 0.35420 0.35479 0.35490 0.35495 0.35618 Eigenvalues --- 0.35772 0.35916 0.35974 0.36593 0.36886 Eigenvalues --- 0.40241 0.40421 0.41048 0.41967 0.42446 Eigenvalues --- 0.43018 0.44434 0.45519 0.46020 0.46720 Eigenvalues --- 0.46872 0.46962 0.47596 0.47779 0.48106 Eigenvalues --- 0.48390 0.49021 0.49367 0.51377 0.52186 Eigenvalues --- 0.52748 0.54028 0.54521 0.56569 0.59640 Eigenvalues --- 0.62996 0.68243 1.26386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.90320626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72416435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.265134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976754 6.695600 2 9 0 -1.994332 10.815300 2.800160 3 9 0 2.387432 9.359496 -0.035675 4 8 0 1.081007 8.426311 4.480076 5 7 0 1.111721 11.204394 5.090343 6 7 0 2.122922 10.931876 5.939926 7 7 0 2.690446 12.624077 4.552352 8 7 0 -0.489789 7.380852 6.490493 9 7 0 3.765622 4.212185 11.970146 10 6 0 3.042701 11.807995 5.577975 11 6 0 1.467074 12.210271 4.272042 12 6 0 -0.110324 10.433978 5.116346 13 6 0 -0.055213 9.193693 4.184461 14 6 0 -1.352949 8.342995 4.379187 15 6 0 -1.366351 7.119121 3.456262 16 6 0 -1.476125 7.894302 5.808611 17 6 0 -2.183973 7.277375 8.050633 18 6 0 -0.864729 7.031735 7.769227 19 6 0 2.980443 4.692236 11.259920 20 6 0 0.122832 6.437035 8.679357 21 6 0 -0.115420 6.360071 10.059236 22 6 0 0.815444 5.786395 10.908632 23 6 0 2.015157 5.281926 10.387159 24 6 0 2.268665 5.359987 9.011458 25 6 0 1.328008 5.933027 8.170798 26 6 0 0.069226 9.646552 2.735066 27 6 0 1.185625 9.289125 1.978592 28 6 0 1.300300 9.719485 0.666064 29 6 0 0.336647 10.505356 0.054532 30 6 0 -0.781842 10.868900 0.796896 31 6 0 -0.894627 10.438574 2.108512 32 1 0 4.000349 11.863022 6.078377 33 1 0 0.811859 12.606938 3.508983 34 1 0 0.897433 7.979332 5.329613 35 1 0 -2.211484 8.977556 4.142631 36 1 0 -2.733965 7.070051 8.957440 37 1 0 -1.029314 6.766687 10.479630 38 1 0 0.623704 5.733832 11.974871 39 1 0 3.197028 4.969356 8.608657 40 1 0 1.518843 5.987138 7.104863 41 1 0 1.958418 8.674985 2.423761 42 1 0 0.460285 10.822964 -0.974649 43 1 0 -1.568519 11.481839 0.371001 44 1 0 -0.941631 11.084355 4.839493 45 1 0 -0.251109 10.109711 6.148896 46 1 0 -0.485590 6.498870 3.638249 47 1 0 -2.260926 6.517506 3.635835 48 1 0 -1.365839 7.427488 2.407928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916607 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441516 3.878647 5.595279 2.844488 0.000000 6 N 5.931750 5.179141 6.184670 3.081331 1.348549 7 N 7.626897 5.318741 5.639086 4.496305 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375468 9 N 9.342771 12.683329 13.135218 9.003731 10.161981 10 C 7.212071 5.837243 6.159349 4.060715 2.081057 11 C 6.590536 4.011698 5.246942 3.809289 1.344500 12 C 4.083910 3.009919 5.825514 2.419677 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712537 3.806122 5.594979 2.957448 5.049803 16 C 1.734592 4.225109 7.157482 2.930352 4.262577 17 C 1.713029 6.334062 9.519525 4.972829 5.920000 18 C 2.540625 6.346889 8.769921 4.068077 5.337964 19 C 8.183119 11.567534 12.236235 7.969785 9.163188 20 C 3.979654 7.629977 9.466835 4.744394 6.048688 21 C 4.695207 8.722016 10.824419 6.068593 7.047215 22 C 6.069208 9.946459 11.619641 6.954568 7.955814 23 C 6.759193 10.210621 11.198242 6.756732 7.996754 24 C 6.292590 9.301280 9.892461 5.598776 7.132373 25 C 4.977816 7.982373 8.955963 4.460819 6.109279 26 C 5.260947 2.372442 3.624015 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648171 3.654683 28 C 7.588211 4.075509 1.343088 4.033246 4.670627 29 C 7.835509 3.614970 2.350925 4.945901 5.142839 30 C 6.922660 2.342237 3.607737 4.796067 4.704447 31 C 5.602349 1.352646 4.066185 3.684650 3.674674 32 H 7.999573 6.912354 6.800792 4.784151 3.123167 33 H 6.771560 3.403984 5.058943 4.300361 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241017 35 H 2.843641 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244725 10.599357 6.036575 6.843722 37 H 4.419059 8.734803 11.356428 6.572857 7.302170 38 H 6.765842 10.809753 12.669230 7.976875 8.806926 39 H 7.118192 9.739811 9.728990 5.785608 7.456724 40 H 4.922036 7.360979 7.944465 3.609816 5.607477 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595632 5.990264 6.111791 43 H 7.364438 2.554682 4.507690 5.765478 5.434413 44 H 4.146604 2.310725 6.150208 3.359381 2.072098 45 H 3.494408 3.840666 6.765621 2.719067 2.043568 46 H 4.204347 4.648684 5.471303 2.622580 5.177058 47 H 3.462165 4.386394 6.569940 3.940151 5.954600 48 H 4.608855 3.467870 4.877591 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442876 6.431306 0.000000 9 N 9.176942 11.266747 7.627291 0.000000 10 C 1.320828 1.357194 5.736790 9.953833 0.000000 11 C 2.201424 1.321532 5.663402 11.336380 2.085638 12 C 2.431783 3.599852 3.369548 10.035349 3.470243 13 C 3.293510 4.409254 2.965304 10.001554 4.286435 14 C 4.606505 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925572 3.169136 10.357300 6.776942 16 C 4.711394 6.427229 1.304398 8.888105 5.982472 17 C 6.029909 8.036489 2.305430 7.756008 7.345657 18 C 5.242471 7.366264 1.377543 6.858406 6.548454 19 C 8.244440 10.391808 6.482176 1.162487 9.106174 20 C 5.631024 7.867929 2.461142 5.389728 6.855028 21 C 6.548305 8.799798 3.730694 4.829853 7.728862 22 C 7.271417 9.522175 4.875026 3.508347 8.344833 23 C 7.191066 9.402562 5.085691 2.591201 8.171516 24 C 6.364078 8.533963 4.248321 3.508870 7.346069 25 C 5.531470 7.727841 2.867753 4.830974 6.646664 26 C 4.017568 4.363368 4.421439 11.335008 4.647098 27 C 4.389683 4.473324 5.177428 11.500559 4.769590 28 C 5.473593 5.047018 6.526683 12.813682 5.614686 29 C 6.165270 5.500885 7.201883 13.904809 6.287131 30 C 5.906977 5.407483 6.683473 13.777982 6.194170 31 C 4.901906 4.858140 5.358667 12.559365 5.423563 32 H 2.100222 2.150303 6.357752 9.659365 1.081906 33 H 3.230202 2.148954 6.155945 12.279571 3.145742 34 H 3.254507 5.039115 1.905310 8.155648 4.395738 35 H 5.082982 6.123227 3.320565 10.940958 6.138245 36 H 6.899886 8.926155 3.349440 7.712874 8.199924 37 H 6.920571 9.125692 4.072039 5.633696 8.125411 38 H 8.104806 10.336377 5.833605 3.491000 9.146982 39 H 6.620231 8.677844 4.888205 3.492308 7.481699 40 H 5.115898 7.206728 2.520812 5.645303 6.207729 41 H 4.181391 4.545557 4.920041 10.691867 4.576077 42 H 7.112494 6.226184 8.275211 14.906219 7.111683 43 H 6.703888 6.076774 7.445128 14.691531 6.962923 44 H 3.259706 3.955398 4.079938 10.964997 4.116298 45 H 2.521040 4.186136 2.760494 9.208794 3.749573 46 H 5.635032 6.959953 2.985499 9.629239 6.663196 47 H 6.634276 7.914941 3.468626 10.540139 7.738839 48 H 6.076775 6.932283 4.175760 11.318396 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380056 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883333 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965569 2.518982 1.503247 2.479215 17 C 7.207036 4.782699 4.811567 3.912246 4.669240 18 C 6.669696 4.379745 4.263792 3.667442 4.342918 19 C 10.375046 8.959015 8.918545 8.913519 9.256429 20 C 7.386587 5.359567 5.275883 4.929713 5.473904 21 C 8.379782 6.405381 6.522731 6.142184 6.763155 22 C 9.259327 7.483826 7.588293 7.339740 7.878719 23 C 9.257268 7.670905 7.619830 7.537241 7.927624 24 C 8.368453 6.824725 6.587686 6.593357 6.867904 25 C 7.390766 5.626458 5.332553 5.231805 5.558169 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724543 3.582690 2.532715 3.619720 3.661284 28 C 4.385762 4.722856 3.806966 4.766732 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351269 4.392920 3.848364 4.420313 4.634082 31 C 3.660247 3.108411 2.562013 3.123695 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855835 3.585851 4.860541 5.904533 34 H 4.398158 2.662019 1.921868 2.469772 3.061719 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125487 5.740514 5.870851 4.948534 5.668839 37 H 8.625468 6.561888 6.816772 6.309111 7.040277 38 H 10.098966 8.346828 8.551143 8.270992 8.856978 39 H 8.615673 7.279897 6.927885 7.069097 7.210623 40 H 6.837758 5.136416 4.613935 4.607229 4.787277 41 H 4.019429 3.824103 2.724671 3.859930 3.813248 42 H 5.519603 6.130019 5.434766 6.172652 6.057064 43 H 4.996354 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810003 4.220995 45 H 3.299558 1.091388 2.176342 2.732619 4.175844 46 H 6.069160 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511144 2.170116 1.092910 48 H 5.863049 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280738 6.755625 27 C 4.868212 7.229869 6.544556 10.511699 7.359632 28 C 6.122550 8.522671 7.897233 11.845924 8.739209 29 C 6.573673 8.983932 8.545518 12.897393 9.538582 30 C 5.869204 8.214727 7.958901 12.719310 9.088072 31 C 4.527935 6.853057 6.606901 11.479758 7.760382 32 H 6.768698 7.947565 7.061819 8.905547 7.158321 33 H 5.721197 7.616156 7.214119 11.288149 8.079308 34 H 2.422901 4.170343 3.155135 7.093129 3.768219 35 H 2.118887 4.261908 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737529 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746001 6.892769 42 H 7.638021 10.050822 9.622082 13.914802 10.608962 43 H 6.515103 8.776847 8.662130 13.614710 9.866078 44 H 3.376583 5.133024 5.001299 9.872373 6.121701 45 H 2.554309 3.921058 3.532129 8.118777 4.475669 46 H 2.763849 4.791629 4.182424 8.565464 5.078067 47 H 2.689319 4.480376 4.393032 9.430283 5.579058 48 H 3.434345 5.703683 5.399191 10.233745 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029853 9.069997 9.021704 7.912349 6.702387 27 C 8.693036 9.599571 9.351457 8.128487 7.044649 28 C 10.075794 10.982463 10.709932 9.465123 8.405895 29 C 10.838905 11.845224 11.698923 10.508760 9.368178 30 C 10.323014 11.429365 11.445987 10.350495 9.120786 31 C 8.969691 10.099961 10.178106 9.135049 7.873459 32 H 7.941616 8.390493 8.112793 7.341059 6.832603 33 H 9.098847 10.063529 10.119932 9.215086 8.157206 34 H 5.100708 5.995094 5.839870 4.721995 3.527760 35 H 6.800804 8.069980 8.397399 7.540823 6.166303 36 H 2.928276 4.248909 5.272157 5.287111 4.290833 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243792 9.035672 8.656314 7.381274 6.398764 42 H 11.916186 12.911450 12.736224 11.525480 10.406903 43 H 11.054678 12.213232 12.312801 11.263150 10.000800 44 H 7.088527 8.245614 8.554962 7.776868 6.541027 45 H 5.419315 6.517951 6.812220 6.091256 4.901671 46 H 6.433146 7.420160 7.299484 6.144457 4.914602 47 H 6.774073 7.930458 8.086527 7.124210 5.812741 48 H 7.825947 8.928222 8.927636 7.816060 6.534592 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616422 5.599630 6.417020 7.180019 7.193863 33 H 3.148704 3.672830 4.081439 4.071327 3.593894 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335388 9.139819 10.509624 11.159129 10.518780 38 H 10.049420 10.624568 12.009677 12.843066 12.381099 39 H 8.133780 8.164796 9.447014 10.583105 10.566912 40 H 5.881142 6.106783 7.445557 8.456894 8.301518 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991593 4.930176 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321365 3.651430 4.732405 5.437925 5.220940 47 H 4.003988 4.723032 5.635116 5.956178 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461398 0.000000 33 H 3.094384 4.161930 0.000000 34 H 4.431121 5.027104 4.973605 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850982 8.752859 8.539067 5.212962 5.205184 37 H 9.142018 8.404829 9.278382 5.630767 6.814912 38 H 11.035623 9.150811 10.906248 7.019734 8.938905 39 H 9.428990 7.387169 9.488327 5.010012 8.078555 40 H 7.113624 6.460460 7.566500 2.739800 5.624301 41 H 3.368901 5.262060 4.237046 3.170740 4.520414 42 H 3.389606 7.959834 4.838298 6.929723 6.060564 43 H 2.135762 7.983215 4.096214 6.552579 4.572748 44 H 2.806688 5.154058 2.676423 3.641914 2.556706 45 H 4.104505 4.599343 3.786183 2.555168 3.024888 46 H 4.246019 7.406213 6.245685 2.639172 3.062187 47 H 4.424280 8.587439 6.821970 3.870536 2.512196 48 H 3.062406 7.870332 5.725504 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305412 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301685 4.959124 4.305557 0.000000 40 H 4.763519 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801429 10.082437 7.315652 5.415760 42 H 11.087560 12.242255 13.914599 11.558297 9.475457 43 H 9.723634 11.167263 13.133744 11.531775 9.223255 44 H 6.023669 7.103597 9.054943 8.290253 6.096512 45 H 4.826181 5.525999 7.338638 6.660579 4.587178 46 H 5.803035 6.868176 8.444826 6.372287 4.036959 47 H 5.371085 6.958196 8.858599 7.544202 5.157723 48 H 6.700420 8.105694 9.917316 8.081535 5.697122 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393067 6.056206 4.762104 4.404145 47 H 4.891493 6.870118 5.981903 4.903615 4.822735 48 H 3.550660 5.128920 4.541797 4.411932 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562957080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000035 -0.000004 0.000009 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2377. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2377. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2248 199. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000238 0.000000651 0.000000298 2 9 0.000000270 0.000001099 0.000000683 3 9 -0.000000403 0.000000482 -0.000000014 4 8 -0.000000073 0.000000011 -0.000000218 5 7 0.000000683 -0.000000134 0.000000326 6 7 0.000000697 -0.000000571 0.000000321 7 7 0.000000872 -0.000000451 0.000000468 8 7 -0.000000111 -0.000000112 0.000000188 9 7 -0.000000381 -0.000002101 -0.000001075 10 6 0.000000856 -0.000000763 0.000000292 11 6 0.000000861 -0.000000013 0.000000614 12 6 0.000000496 0.000000145 0.000000375 13 6 0.000000121 0.000000335 0.000000271 14 6 -0.000000099 0.000000647 0.000000031 15 6 -0.000000574 0.000000759 -0.000000086 16 6 -0.000000063 0.000000375 0.000000136 17 6 0.000000105 0.000000170 -0.000000064 18 6 -0.000000195 -0.000000074 -0.000000235 19 6 -0.000000585 -0.000001630 -0.000001136 20 6 -0.000000256 -0.000000482 -0.000000382 21 6 -0.000000108 -0.000000707 -0.000000418 22 6 0.000000024 -0.000001154 -0.000000566 23 6 -0.000000298 -0.000001348 -0.000000687 24 6 -0.000000500 -0.000001169 -0.000000699 25 6 -0.000000373 -0.000000768 -0.000000536 26 6 -0.000000035 0.000000543 0.000000309 27 6 0.000000017 0.000000370 -0.000000110 28 6 -0.000000234 0.000000664 0.000000074 29 6 -0.000000048 0.000000960 0.000000435 30 6 0.000000233 0.000001108 0.000000438 31 6 0.000000029 0.000001041 0.000000351 32 1 0.000000938 -0.000001061 0.000000224 33 1 0.000000851 0.000000223 0.000000705 34 1 -0.000000257 -0.000000137 -0.000000059 35 1 -0.000000055 0.000000956 0.000000327 36 1 0.000000030 0.000000177 0.000000005 37 1 0.000000074 -0.000000520 -0.000000178 38 1 -0.000000043 -0.000001223 -0.000000546 39 1 -0.000000630 -0.000001322 -0.000000931 40 1 -0.000000516 -0.000000630 -0.000000573 41 1 -0.000000267 0.000000120 -0.000000119 42 1 -0.000000070 0.000001120 0.000000446 43 1 0.000000251 0.000001399 0.000000759 44 1 0.000000564 0.000000445 0.000000550 45 1 0.000000464 0.000000012 0.000000397 46 1 -0.000000694 0.000000544 -0.000000268 47 1 -0.000000729 0.000001000 -0.000000087 48 1 -0.000000600 0.000001017 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 RMS 0.000000607 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 0.000000058 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 DE= -1.86D-11 DEPred=-1.27D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00290 0.00322 0.00412 0.00577 Eigenvalues --- 0.00807 0.00961 0.01148 0.01392 0.01633 Eigenvalues --- 0.01805 0.01919 0.02048 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02187 0.02192 Eigenvalues --- 0.02199 0.02211 0.02219 0.02231 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02295 0.02420 Eigenvalues --- 0.02495 0.02515 0.03253 0.04639 0.04678 Eigenvalues --- 0.04965 0.05168 0.05460 0.05555 0.05593 Eigenvalues --- 0.05821 0.05974 0.06717 0.06909 0.07244 Eigenvalues --- 0.07445 0.08582 0.08606 0.09800 0.12736 Eigenvalues --- 0.15014 0.15586 0.15771 0.15864 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16016 Eigenvalues --- 0.16018 0.16073 0.16177 0.16808 0.18363 Eigenvalues --- 0.18997 0.19416 0.20762 0.22028 0.22184 Eigenvalues --- 0.22420 0.22925 0.23284 0.23391 0.23975 Eigenvalues --- 0.24413 0.24662 0.24814 0.24927 0.25012 Eigenvalues --- 0.25121 0.25280 0.25805 0.26018 0.27198 Eigenvalues --- 0.27751 0.29498 0.29812 0.30781 0.31471 Eigenvalues --- 0.32863 0.33784 0.34458 0.34509 0.34552 Eigenvalues --- 0.34690 0.34730 0.34817 0.35333 0.35415 Eigenvalues --- 0.35420 0.35478 0.35490 0.35497 0.35624 Eigenvalues --- 0.35774 0.35922 0.35977 0.36587 0.36898 Eigenvalues --- 0.40247 0.40426 0.41011 0.41964 0.42445 Eigenvalues --- 0.42987 0.44540 0.45516 0.46025 0.46718 Eigenvalues --- 0.46861 0.46960 0.47595 0.47786 0.48106 Eigenvalues --- 0.48394 0.49000 0.49498 0.51378 0.52171 Eigenvalues --- 0.52754 0.54049 0.54508 0.56554 0.59632 Eigenvalues --- 0.62950 0.68252 1.26384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.43728155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76172990D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 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0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.244466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976748 6.695594 2 9 0 -1.994332 10.815293 2.800160 3 9 0 2.387445 9.359518 -0.035669 4 8 0 1.081011 8.426307 4.480075 5 7 0 1.111711 11.204394 5.090346 6 7 0 2.122922 10.931872 5.939916 7 7 0 2.690416 12.624103 4.552365 8 7 0 -0.489787 7.380840 6.490487 9 7 0 3.765616 4.212180 11.970149 10 6 0 3.042688 11.808007 5.577971 11 6 0 1.467046 12.210290 4.272060 12 6 0 -0.110328 10.433969 5.116350 13 6 0 -0.055211 9.193687 4.184460 14 6 0 -1.352944 8.342985 4.379181 15 6 0 -1.366340 7.119112 3.456254 16 6 0 -1.476123 7.894290 5.808604 17 6 0 -2.183970 7.277373 8.050629 18 6 0 -0.864727 7.031730 7.769223 19 6 0 2.980438 4.692232 11.259922 20 6 0 0.122834 6.437032 8.679354 21 6 0 -0.115391 6.360132 10.059242 22 6 0 0.815472 5.786456 10.908640 23 6 0 2.015154 5.281923 10.387159 24 6 0 2.268636 5.359921 9.011450 25 6 0 1.327981 5.932963 8.170788 26 6 0 0.069230 9.646552 2.735067 27 6 0 1.185632 9.289133 1.978595 28 6 0 1.300310 9.719499 0.666069 29 6 0 0.336656 10.505368 0.054537 30 6 0 -0.781836 10.868906 0.796900 31 6 0 -0.894624 10.438574 2.108514 32 1 0 4.000340 11.863036 6.078366 33 1 0 0.811819 12.606962 3.509013 34 1 0 0.897435 7.979325 5.329609 35 1 0 -2.211481 8.977543 4.142623 36 1 0 -2.733960 7.070050 8.957437 37 1 0 -1.029260 6.766802 10.479638 38 1 0 0.623754 5.733943 11.974885 39 1 0 3.196975 4.969241 8.608644 40 1 0 1.518794 5.987027 7.104847 41 1 0 1.958427 8.674994 2.423763 42 1 0 0.460295 10.822981 -0.974642 43 1 0 -1.568515 11.481844 0.371006 44 1 0 -0.941640 11.084340 4.839499 45 1 0 -0.251109 10.109696 6.148898 46 1 0 -0.485579 6.498862 3.638244 47 1 0 -2.260915 6.517495 3.635822 48 1 0 -1.365825 7.427480 2.407920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916601 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441507 3.878642 5.595274 2.844493 0.000000 6 N 5.931750 5.179135 6.184649 3.081326 1.348549 7 N 7.626886 5.318729 5.639093 4.496321 2.190275 8 N 2.553697 5.260954 7.401644 2.757202 4.375471 9 N 9.342769 12.683328 13.135224 9.003732 10.161985 10 C 7.212067 5.837233 6.159335 4.060721 2.081057 11 C 6.590522 4.011688 5.246958 3.809307 1.344501 12 C 4.083900 3.009920 5.825513 2.419677 1.444856 13 C 4.031214 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002831 5.874925 2.437470 3.842908 15 C 3.712543 3.806125 5.594983 2.957447 5.049805 16 C 1.734592 4.225108 7.157484 2.930352 4.262577 17 C 1.713029 6.334056 9.519526 4.972827 5.919990 18 C 2.540625 6.346884 8.769923 4.068075 5.337959 19 C 8.183117 11.567532 12.236240 7.969785 9.163191 20 C 3.979654 7.629973 9.466837 4.744393 6.048685 21 C 4.695208 8.721992 10.824404 6.068572 7.047168 22 C 6.069209 9.946439 11.619628 6.954550 7.955774 23 C 6.759191 10.210618 11.198247 6.756732 7.996755 24 C 6.292587 9.301296 9.892484 5.598798 7.132418 25 C 4.977813 7.982391 8.955986 4.460844 6.109327 26 C 5.260944 2.372442 3.624015 2.357488 3.010146 27 C 6.418413 3.621645 2.346607 2.648172 3.654680 28 C 7.588211 4.075509 1.343088 4.033247 4.670623 29 C 7.835507 3.614970 2.350925 4.945902 5.142832 30 C 6.922657 2.342237 3.607737 4.796068 4.704441 31 C 5.602345 1.352646 4.066184 3.684650 3.674668 32 H 7.999574 6.912344 6.800769 4.784154 3.123167 33 H 6.771540 3.403974 5.058978 4.300384 2.134888 34 H 4.096395 4.775264 5.736834 0.977344 3.241023 35 H 2.843640 2.286194 6.225282 3.355329 4.111040 36 H 2.447689 7.244719 10.599358 6.036572 6.843710 37 H 4.419062 8.734760 11.356396 6.572820 7.302085 38 H 6.765844 10.809722 12.669207 7.976847 8.806861 39 H 7.118188 9.739840 9.729029 5.785646 7.456801 40 H 4.922030 7.361015 7.944509 3.609872 5.607571 41 H 6.555248 4.510750 2.588713 2.249471 3.771665 42 H 8.869204 4.502709 2.595631 5.990265 6.111784 43 H 7.364434 2.554682 4.507690 5.765478 5.434406 44 H 4.146586 2.310725 6.150210 3.359381 2.072097 45 H 3.494399 3.840669 6.765619 2.719065 2.043569 46 H 4.204352 4.648688 5.471312 2.622580 5.177062 47 H 3.462174 4.386395 6.569946 3.940151 5.954600 48 H 4.608861 3.467874 4.877595 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442882 6.431315 0.000000 9 N 9.176950 11.266766 7.627290 0.000000 10 C 1.320828 1.357194 5.736800 9.953851 0.000000 11 C 2.201424 1.321532 5.663408 11.336391 2.085638 12 C 2.431784 3.599852 3.369545 10.035345 3.470243 13 C 3.293505 4.409260 2.965304 10.001553 4.286435 14 C 4.606504 5.891242 2.475556 10.044203 5.724078 15 C 5.734167 6.925580 3.169135 10.357299 6.776943 16 C 4.711398 6.427232 1.304398 8.888104 5.982476 17 C 6.029908 8.036480 2.305430 7.756005 7.345654 18 C 5.242472 7.366264 1.377543 6.858405 6.548458 19 C 8.244447 10.391825 6.482175 1.162487 9.106190 20 C 5.631027 7.867932 2.461142 5.389727 6.855035 21 C 6.548260 8.799749 3.730688 4.829853 7.728816 22 C 7.271379 9.522135 4.875022 3.508347 8.344795 23 C 7.191072 9.402575 5.085690 2.591201 8.171530 24 C 6.364133 8.534030 4.248325 3.508869 7.346138 25 C 5.531529 7.727909 2.867759 4.830973 6.646734 26 C 4.017556 4.363370 4.421440 11.335009 4.647090 27 C 4.389666 4.473332 5.177430 11.500562 4.769580 28 C 5.473573 5.047021 6.526685 12.813686 5.614672 29 C 6.165252 5.500880 7.201884 13.904812 6.287114 30 C 5.906962 5.407474 6.683474 13.777983 6.194154 31 C 4.901894 4.858133 5.358667 12.559365 5.423552 32 H 2.100222 2.150303 6.357764 9.659389 1.081906 33 H 3.230202 2.148954 6.155949 12.279580 3.145742 34 H 3.254509 5.039132 1.905310 8.155649 4.395748 35 H 5.082983 6.123225 3.320566 10.940957 6.138244 36 H 6.899884 8.926142 3.349440 7.712868 8.199920 37 H 6.920487 9.125598 4.072027 5.633697 8.125322 38 H 8.104741 10.336305 5.833599 3.490999 9.146912 39 H 6.620323 8.677956 4.888212 3.492307 7.481812 40 H 5.116007 7.206847 2.520823 5.645304 6.207852 41 H 4.181374 4.545571 4.920043 10.691872 4.576071 42 H 7.112475 6.226178 8.275212 14.906222 7.111665 43 H 6.703875 6.076760 7.445128 14.691531 6.962906 44 H 3.259709 3.955394 4.079932 10.964990 4.116297 45 H 2.521046 4.186135 2.760490 9.208786 3.749576 46 H 5.635029 6.959967 2.985497 9.629238 6.663200 47 H 6.634274 7.914947 3.468626 10.540140 7.738841 48 H 6.076768 6.932289 4.175759 11.318395 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380064 1.552339 0.000000 14 C 4.787470 2.541599 1.563881 0.000000 15 C 5.883341 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965565 2.518981 1.503247 2.479215 17 C 7.207022 4.782686 4.811563 3.912246 4.669246 18 C 6.669692 4.379735 4.263789 3.667442 4.342920 19 C 10.375055 8.959010 8.918544 8.913518 9.256429 20 C 7.386586 5.359558 5.275880 4.929713 5.473907 21 C 8.379733 6.405338 6.522707 6.142177 6.763163 22 C 9.259286 7.483789 7.588273 7.339734 7.878727 23 C 9.257274 7.670898 7.619828 7.537240 7.927624 24 C 8.368507 6.824751 6.587704 6.593362 6.867897 25 C 7.390822 5.626489 5.332574 5.231812 5.558161 26 C 3.299846 2.514513 1.523586 2.534754 2.994817 27 C 3.724558 3.582690 2.532715 3.619721 3.661288 28 C 4.385774 4.722856 3.806967 4.766734 4.653834 29 C 4.687434 5.082011 4.350900 5.121835 5.092995 30 C 4.351267 4.392920 3.848365 4.420314 4.634087 31 C 3.660245 3.108411 2.562013 3.123696 3.613550 32 H 3.130640 4.457050 5.211506 6.628397 7.627683 33 H 1.081162 2.855833 3.585863 4.860544 5.904546 34 H 4.398173 2.662018 1.921868 2.469772 3.061717 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125470 5.740500 5.870846 4.948535 5.668845 37 H 8.625377 6.561815 6.816730 6.309097 7.040290 38 H 10.098897 8.346773 8.551113 8.270983 8.856989 39 H 8.615765 7.279947 6.927919 7.069107 7.210612 40 H 6.837863 5.136482 4.613981 4.607242 4.787259 41 H 4.019449 3.824102 2.724671 3.859931 3.813251 42 H 5.519607 6.130018 5.434767 6.172653 6.057069 43 H 4.996347 5.073721 4.697679 5.095525 5.347248 44 H 2.718734 1.091196 2.188471 2.809999 4.220992 45 H 3.299556 1.091388 2.176342 2.732620 4.175844 46 H 6.069174 4.220269 2.783101 2.168432 1.092506 47 H 6.834501 4.706990 3.511145 2.170116 1.092910 48 H 5.863057 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607089 5.695922 0.000000 20 C 3.594644 2.534326 1.468768 4.227241 0.000000 21 C 4.719444 3.025702 2.501347 3.715869 1.402410 22 C 5.975343 4.403147 3.772229 2.451083 2.423367 23 C 6.322708 5.203252 4.267216 1.428714 2.798527 24 C 5.541161 4.942215 3.762450 2.451143 2.423824 25 C 4.158090 3.762403 2.485259 3.716555 1.401822 26 C 3.860722 6.240603 5.749113 10.280739 6.755623 27 C 4.868213 7.229869 6.544556 10.511701 7.359633 28 C 6.122552 8.522671 7.897233 11.845927 8.739210 29 C 6.573674 8.983930 8.545517 12.897395 9.538582 30 C 5.869204 8.214723 7.958899 12.719310 9.088070 31 C 4.527934 6.853053 6.606898 11.479757 7.760380 32 H 6.768704 7.947567 7.061826 8.905569 7.158332 33 H 5.721195 7.616137 7.214111 11.288155 8.079304 34 H 2.422900 4.170341 3.155133 7.093130 3.768218 35 H 2.118887 4.261907 4.330377 9.796727 5.699575 36 H 3.489509 1.080635 2.215254 6.603772 2.939270 37 H 4.825917 2.737539 2.728298 4.581524 2.162658 38 H 6.862915 5.066091 4.646227 2.674003 3.406726 39 H 6.183363 5.881617 4.632053 2.674490 3.407309 40 H 3.779871 4.033603 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746005 6.892771 42 H 7.638022 10.050821 9.622081 13.914804 10.608962 43 H 6.515102 8.776843 8.662127 13.614709 9.866075 44 H 3.376575 5.133005 5.001284 9.872365 6.121688 45 H 2.554307 3.921044 3.532117 8.118768 4.475657 46 H 2.763849 4.791634 4.182426 8.565464 5.078069 47 H 2.689321 4.480386 4.393038 9.430285 5.579063 48 H 3.434346 5.703688 5.399193 10.233744 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029831 9.069979 9.021703 7.912369 6.702408 27 C 8.693018 9.599555 9.351459 8.128508 7.044672 28 C 10.075776 10.982448 10.709934 9.465145 8.405917 29 C 10.838886 11.845207 11.698924 10.508780 9.368199 30 C 10.322992 11.429347 11.445987 10.350513 9.120805 31 C 8.969669 10.099942 10.178105 9.135067 7.873479 32 H 7.941573 8.390456 8.112812 7.341136 6.832679 33 H 9.098797 10.063487 10.119936 9.215135 8.157256 34 H 5.100689 5.995079 5.839870 4.722014 3.527785 35 H 6.800795 8.069973 8.397398 7.540829 6.166310 36 H 2.928286 4.248914 5.272152 5.287099 4.290821 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243776 9.035658 8.656317 7.381297 6.398788 42 H 11.916167 12.911434 12.736226 11.525500 10.406924 43 H 11.054656 12.213212 12.312800 11.263167 10.000819 44 H 7.088480 8.245574 8.554953 7.776890 6.541052 45 H 5.419266 6.517909 6.812210 6.091279 4.901700 46 H 6.433156 7.420169 7.299484 6.144447 4.914590 47 H 6.774094 7.930476 8.086529 7.124197 5.812725 48 H 7.825953 8.928227 8.927636 7.816054 6.534586 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616411 5.599614 6.416999 7.179997 7.193844 33 H 3.148723 3.672861 4.081470 4.071349 3.593903 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294801 8.306128 9.593836 10.024555 9.210671 37 H 8.335349 9.139784 10.509589 11.159092 10.518741 38 H 10.049391 10.624543 12.009651 12.843038 12.381070 39 H 8.133815 8.164834 9.447052 10.583141 10.566945 40 H 5.881186 6.106829 7.445600 8.456934 8.301557 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164107 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930178 4.986493 4.051489 45 H 3.459966 4.486534 5.711443 6.135410 5.431571 46 H 3.321370 3.651437 4.732413 5.437933 5.220947 47 H 4.003990 4.723036 5.635121 5.956182 5.402030 48 H 2.662835 3.187476 3.923732 4.232050 3.844456 31 32 33 34 35 31 C 0.000000 32 H 6.461385 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027113 4.973623 0.000000 35 H 2.829544 7.117576 4.765971 3.474296 0.000000 36 H 7.850978 8.752860 8.539043 5.212959 5.205185 37 H 9.141978 8.404742 9.278290 5.630734 6.814895 38 H 11.035593 9.150740 10.906179 7.019710 8.938895 39 H 9.429023 7.387294 9.488413 5.010046 8.078566 40 H 7.113663 6.460590 7.566596 2.739856 5.624314 41 H 3.368901 5.262047 4.237080 3.170741 4.520414 42 H 3.389606 7.959809 4.838318 6.929723 6.060563 43 H 2.135761 7.983196 4.096214 6.552580 4.572748 44 H 2.806689 5.154059 2.676413 3.641912 2.556703 45 H 4.104507 4.599347 3.786178 2.555166 3.024892 46 H 4.246024 7.406215 6.245705 2.639170 3.062188 47 H 4.424283 8.587441 6.821978 3.870534 2.512195 48 H 3.062411 7.870327 5.725519 3.736729 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305441 0.000000 38 H 4.707911 2.456627 0.000000 39 H 6.301670 4.959124 4.305556 0.000000 40 H 4.763501 4.299982 4.958066 2.472567 0.000000 41 H 8.202635 8.801397 10.082414 7.315693 5.415810 42 H 11.087558 12.242219 13.914571 11.558333 9.475496 43 H 9.723630 11.167223 13.133713 11.531807 9.223292 44 H 6.023649 7.103520 9.054885 8.290297 6.096568 45 H 4.826167 5.525918 7.338578 6.660625 4.587243 46 H 5.803041 6.868192 8.444839 6.372270 4.036932 47 H 5.371095 6.958229 8.858625 7.544177 5.157686 48 H 6.700426 8.105702 9.917324 8.081526 5.697109 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477847 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490513 6.393075 6.056212 4.762102 4.404144 47 H 4.891496 6.870122 5.981906 4.903611 4.822736 48 H 3.550661 5.128925 4.541803 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561855314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000043 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 937. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3520 3344. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 937. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2411 2233. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000553 0.000000252 2 9 0.000000410 0.000001045 0.000000593 3 9 -0.000000252 0.000000435 -0.000000146 4 8 -0.000000115 -0.000000053 -0.000000146 5 7 0.000000570 -0.000000149 0.000000482 6 7 0.000000642 -0.000000435 0.000000286 7 7 0.000001140 -0.000000438 0.000000505 8 7 -0.000000299 0.000000196 -0.000000565 9 7 -0.000000514 -0.000002026 -0.000001200 10 6 0.000000834 -0.000000753 0.000000266 11 6 0.000000747 -0.000000174 0.000000576 12 6 0.000000519 0.000000144 0.000000334 13 6 -0.000000020 0.000000500 0.000000011 14 6 -0.000000263 0.000000449 0.000000242 15 6 -0.000000560 0.000000899 -0.000000036 16 6 -0.000000167 0.000000479 0.000000048 17 6 -0.000000298 0.000000281 0.000000057 18 6 -0.000000093 -0.000000175 0.000000048 19 6 -0.000000296 -0.000001777 -0.000000874 20 6 -0.000000143 -0.000000573 -0.000000360 21 6 -0.000000092 -0.000000716 -0.000000264 22 6 -0.000000185 -0.000001130 -0.000000580 23 6 -0.000000325 -0.000001342 -0.000000729 24 6 -0.000000443 -0.000001098 -0.000000757 25 6 -0.000000376 -0.000000732 -0.000000624 26 6 0.000000069 0.000000561 0.000000142 27 6 -0.000000321 0.000000435 0.000000217 28 6 -0.000000216 0.000000585 0.000000225 29 6 0.000000010 0.000000995 0.000000248 30 6 0.000000018 0.000001149 0.000000677 31 6 0.000000197 0.000000837 0.000000608 32 1 0.000000919 -0.000001053 0.000000224 33 1 0.000000851 0.000000268 0.000000668 34 1 -0.000000072 -0.000000190 -0.000000061 35 1 0.000000030 0.000000860 0.000000365 36 1 -0.000000063 0.000000123 0.000000117 37 1 0.000000034 -0.000000594 -0.000000175 38 1 -0.000000079 -0.000001277 -0.000000540 39 1 -0.000000578 -0.000001286 -0.000000952 40 1 -0.000000462 -0.000000576 -0.000000602 41 1 -0.000000295 0.000000145 -0.000000157 42 1 -0.000000065 0.000001143 0.000000359 43 1 0.000000225 0.000001432 0.000000697 44 1 0.000000640 0.000000448 0.000000640 45 1 0.000000505 0.000000073 0.000000311 46 1 -0.000000725 0.000000551 -0.000000299 47 1 -0.000000684 0.000000993 -0.000000117 48 1 -0.000000594 0.000000970 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000068 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= 7.50D-11 DEPred=-2.24D-11 R=-3.34D+00 Trust test=-3.34D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00172 0.00298 0.00322 0.00418 0.00598 Eigenvalues --- 0.00800 0.00956 0.01133 0.01400 0.01633 Eigenvalues --- 0.01806 0.01918 0.02045 0.02075 0.02079 Eigenvalues --- 0.02139 0.02150 0.02181 0.02187 0.02192 Eigenvalues --- 0.02199 0.02211 0.02219 0.02232 0.02237 Eigenvalues --- 0.02245 0.02261 0.02271 0.02296 0.02418 Eigenvalues --- 0.02495 0.02513 0.03250 0.04635 0.04679 Eigenvalues --- 0.04924 0.05161 0.05461 0.05557 0.05592 Eigenvalues --- 0.05789 0.05952 0.06720 0.06901 0.07234 Eigenvalues --- 0.07451 0.08556 0.08606 0.09799 0.12747 Eigenvalues --- 0.15082 0.15589 0.15763 0.15839 0.15958 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16073 0.16182 0.16829 0.18240 Eigenvalues --- 0.18957 0.19394 0.20767 0.22023 0.22117 Eigenvalues --- 0.22391 0.22925 0.23276 0.23389 0.23983 Eigenvalues --- 0.24382 0.24657 0.24820 0.24927 0.25012 Eigenvalues --- 0.25121 0.25289 0.25809 0.25994 0.27224 Eigenvalues --- 0.27756 0.29508 0.29824 0.30781 0.31501 Eigenvalues --- 0.32887 0.33780 0.34453 0.34509 0.34556 Eigenvalues --- 0.34669 0.34716 0.34818 0.35333 0.35413 Eigenvalues --- 0.35420 0.35478 0.35490 0.35495 0.35624 Eigenvalues --- 0.35771 0.35923 0.35973 0.36592 0.36891 Eigenvalues --- 0.40243 0.40421 0.41011 0.41963 0.42448 Eigenvalues --- 0.43028 0.44436 0.45519 0.46034 0.46726 Eigenvalues --- 0.46882 0.46964 0.47600 0.47781 0.48106 Eigenvalues --- 0.48412 0.49043 0.49356 0.51315 0.52158 Eigenvalues --- 0.52687 0.54034 0.54492 0.56575 0.59638 Eigenvalues --- 0.63058 0.68238 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-7.77566164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71805826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 -0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 -0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 -0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 -0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 0.00000 0.00000 -0.00000 -0.00000 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D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.110994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976752 6.695600 2 9 0 -1.994332 10.815302 2.800160 3 9 0 2.387429 9.359493 -0.035676 4 8 0 1.081006 8.426311 4.480076 5 7 0 1.111723 11.204392 5.090343 6 7 0 2.122922 10.931874 5.939928 7 7 0 2.690453 12.624071 4.552351 8 7 0 -0.489789 7.380854 6.490493 9 7 0 3.765625 4.212191 11.970146 10 6 0 3.042703 11.807991 5.577977 11 6 0 1.467080 12.210267 4.272040 12 6 0 -0.110323 10.433979 5.116346 13 6 0 -0.055214 9.193693 4.184461 14 6 0 -1.352950 8.342997 4.379188 15 6 0 -1.366353 7.119123 3.456262 16 6 0 -1.476126 7.894303 5.808612 17 6 0 -2.183975 7.277373 8.050633 18 6 0 -0.864730 7.031735 7.769227 19 6 0 2.980445 4.692240 11.259920 20 6 0 0.122832 6.437035 8.679357 21 6 0 -0.115425 6.360062 10.059235 22 6 0 0.815441 5.786388 10.908631 23 6 0 2.015158 5.281929 10.387159 24 6 0 2.268670 5.359999 9.011459 25 6 0 1.328012 5.933037 8.170799 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289123 1.978592 28 6 0 1.300298 9.719483 0.666063 29 6 0 0.336646 10.505355 0.054531 30 6 0 -0.781842 10.868901 0.796896 31 6 0 -0.894628 10.438575 2.108512 32 1 0 4.000350 11.863016 6.078381 33 1 0 0.811867 12.606933 3.508978 34 1 0 0.897432 7.979332 5.329612 35 1 0 -2.211485 8.977558 4.142632 36 1 0 -2.733966 7.070048 8.957439 37 1 0 -1.029322 6.766671 10.479628 38 1 0 0.623698 5.733818 11.974869 39 1 0 3.197036 4.969375 8.608659 40 1 0 1.518850 5.987155 7.104866 41 1 0 1.958416 8.674983 2.423761 42 1 0 0.460284 10.822962 -0.974650 43 1 0 -1.568519 11.481841 0.371002 44 1 0 -0.941629 11.084357 4.839492 45 1 0 -0.251109 10.109712 6.148895 46 1 0 -0.485593 6.498871 3.638249 47 1 0 -2.260929 6.517508 3.635836 48 1 0 -1.365842 7.427489 2.407928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710064 5.418596 0.000000 4 O 4.634305 4.241120 4.792659 0.000000 5 N 5.441519 3.878648 5.595279 2.844487 0.000000 6 N 5.931751 5.179142 6.184674 3.081332 1.348549 7 N 7.626900 5.318743 5.639085 4.496302 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375467 9 N 9.342771 12.683328 13.135216 9.003730 10.161977 10 C 7.212072 5.837244 6.159353 4.060714 2.081057 11 C 6.590540 4.011700 5.246940 3.809285 1.344500 12 C 4.083913 3.009919 5.825514 2.419677 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874923 2.437470 3.842908 15 C 3.712535 3.806122 5.594977 2.957449 5.049803 16 C 1.734592 4.225110 7.157481 2.930352 4.262577 17 C 1.713029 6.334064 9.519524 4.972830 5.920002 18 C 2.540625 6.346889 8.769921 4.068077 5.337964 19 C 8.183119 11.567533 12.236234 7.969783 9.163183 20 C 3.979654 7.629977 9.466834 4.744394 6.048687 21 C 4.695207 8.722019 10.824421 6.068596 7.047220 22 C 6.069208 9.946461 11.619642 6.954570 7.955817 23 C 6.759193 10.210621 11.198241 6.756731 7.996751 24 C 6.292591 9.301277 9.892457 5.598773 7.132364 25 C 4.977817 7.982371 8.955959 4.460815 6.109270 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418413 3.621644 2.346607 2.648171 3.654684 28 C 7.588211 4.075509 1.343088 4.033246 4.670628 29 C 7.835509 3.614970 2.350925 4.945901 5.142839 30 C 6.922661 2.342237 3.607737 4.796067 4.704448 31 C 5.602350 1.352646 4.066185 3.684650 3.674675 32 H 7.999574 6.912355 6.800797 4.784151 3.123167 33 H 6.771565 3.403986 5.058937 4.300356 2.134888 34 H 4.096397 4.775264 5.736833 0.977344 3.241016 35 H 2.843641 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036575 6.843725 37 H 4.419059 8.734809 11.356431 6.572862 7.302181 38 H 6.765841 10.809757 12.669233 7.976878 8.806932 39 H 7.118192 9.739806 9.728984 5.785602 7.456709 40 H 4.922037 7.360974 7.944459 3.609808 5.607461 41 H 6.555247 4.510749 2.588713 2.249470 3.771665 42 H 8.869206 4.502709 2.595632 5.990264 6.111792 43 H 7.364439 2.554682 4.507690 5.765478 5.434414 44 H 4.146609 2.310725 6.150208 3.359381 2.072098 45 H 3.494411 3.840666 6.765621 2.719067 2.043568 46 H 4.204345 4.648684 5.471301 2.622580 5.177058 47 H 3.462162 4.386394 6.569939 3.940152 5.954599 48 H 4.608854 3.467869 4.877590 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442874 6.431303 0.000000 9 N 9.176935 11.266739 7.627291 0.000000 10 C 1.320828 1.357194 5.736787 9.953824 0.000000 11 C 2.201424 1.321532 5.663401 11.336374 2.085638 12 C 2.431783 3.599852 3.369548 10.035348 3.470243 13 C 3.293510 4.409253 2.965304 10.001553 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925571 3.169137 10.357301 6.776941 16 C 4.711393 6.427229 1.304398 8.888105 5.982471 17 C 6.029910 8.036491 2.305430 7.756008 7.345657 18 C 5.242469 7.366263 1.377543 6.858406 6.548452 19 C 8.244434 10.391800 6.482176 1.162487 9.106166 20 C 5.631021 7.867926 2.461142 5.389728 6.855025 21 C 6.548309 8.799802 3.730695 4.829853 7.728866 22 C 7.271419 9.522178 4.875027 3.508347 8.344835 23 C 7.191061 9.402556 5.085691 2.591201 8.171509 24 C 6.364066 8.533949 4.248320 3.508869 7.346055 25 C 5.531459 7.727829 2.867752 4.830974 6.646651 26 C 4.017570 4.363368 4.421439 11.335007 4.647100 27 C 4.389686 4.473323 5.177427 11.500557 4.769592 28 C 5.473596 5.047018 6.526683 12.813680 5.614689 29 C 6.165274 5.500886 7.201882 13.904808 6.287134 30 C 5.906979 5.407485 6.683473 13.777981 6.194172 31 C 4.901907 4.858141 5.358667 12.559364 5.423565 32 H 2.100222 2.150303 6.357749 9.659354 1.081906 33 H 3.230202 2.148954 6.155944 12.279566 3.145742 34 H 3.254507 5.039112 1.905310 8.155647 4.395736 35 H 5.082982 6.123228 3.320565 10.940957 6.138245 36 H 6.899887 8.926158 3.349440 7.712875 8.199925 37 H 6.920580 9.125704 4.072040 5.633696 8.125421 38 H 8.104811 10.336384 5.833606 3.491000 9.146988 39 H 6.620214 8.677823 4.888204 3.492309 7.481678 40 H 5.115880 7.206708 2.520810 5.645303 6.207708 41 H 4.181394 4.545555 4.920040 10.691866 4.576079 42 H 7.112498 6.226185 8.275211 14.906218 7.111687 43 H 6.703890 6.076776 7.445128 14.691530 6.962926 44 H 3.259706 3.955399 4.079939 10.964996 4.116298 45 H 2.521039 4.186136 2.760494 9.208793 3.749572 46 H 5.635032 6.959951 2.985499 9.629240 6.663195 47 H 6.634276 7.914940 3.468626 10.540141 7.738839 48 H 6.076776 6.932282 4.175761 11.318397 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883331 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207039 4.782702 4.811568 3.912246 4.669239 18 C 6.669696 4.379746 4.263793 3.667442 4.342918 19 C 10.375041 8.959013 8.918544 8.913519 9.256430 20 C 7.386585 5.359568 5.275883 4.929713 5.473905 21 C 8.379788 6.405387 6.522734 6.142185 6.763154 22 C 9.259330 7.483830 7.588295 7.339741 7.878719 23 C 9.257264 7.670904 7.619829 7.537241 7.927625 24 C 8.368442 6.824720 6.587683 6.593357 6.867906 25 C 7.390756 5.626453 5.332549 5.231805 5.558171 26 C 3.299837 2.514513 1.523586 2.534754 2.994813 27 C 3.724541 3.582691 2.532715 3.619719 3.661283 28 C 4.385760 4.722857 3.806967 4.766732 4.653828 29 C 4.687429 5.082012 4.350900 5.121834 5.092990 30 C 4.351269 4.392920 3.848364 4.420313 4.634082 31 C 3.660247 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855835 3.585849 4.860540 5.904531 34 H 4.398155 2.662019 1.921868 2.469773 3.061719 35 H 4.898877 2.735720 2.167480 1.093485 2.153864 36 H 8.125491 5.740517 5.870851 4.948534 5.668837 37 H 8.625480 6.561898 6.816777 6.309113 7.040276 38 H 10.098973 8.346834 8.551147 8.270993 8.856977 39 H 8.615656 7.279888 6.927880 7.069096 7.210626 40 H 6.837741 5.136406 4.613928 4.607228 4.787281 41 H 4.019426 3.824103 2.724671 3.859929 3.813246 42 H 5.519603 6.130019 5.434766 6.172651 6.057063 43 H 4.996356 5.073721 4.697679 5.095524 5.347243 44 H 2.718741 1.091196 2.188472 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069157 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706991 3.511144 2.170116 1.092910 48 H 5.863047 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975348 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280737 6.755625 27 C 4.868212 7.229869 6.544556 10.511697 7.359632 28 C 6.122550 8.522671 7.897232 11.845922 8.739208 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214727 7.958902 12.719309 9.088072 31 C 4.527935 6.853058 6.606901 11.479757 7.760382 32 H 6.768697 7.947564 7.061816 8.905537 7.158316 33 H 5.721198 7.616161 7.214120 11.288144 8.079308 34 H 2.422901 4.170344 3.155135 7.093128 3.768219 35 H 2.118887 4.261908 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939274 37 H 4.825928 2.737527 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779864 4.033615 2.685885 4.591028 2.151809 41 H 4.884952 7.125616 6.264537 9.745999 6.892768 42 H 7.638021 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776849 8.662130 13.614709 9.866078 44 H 3.376585 5.133028 5.001301 9.872372 6.121702 45 H 2.554309 3.921061 3.532131 8.118776 4.475670 46 H 2.763849 4.791628 4.182424 8.565466 5.078068 47 H 2.689319 4.480374 4.393032 9.430285 5.579059 48 H 3.434345 5.703682 5.399191 10.233746 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029855 9.069999 9.021703 7.912346 6.702383 27 C 8.693039 9.599572 9.351456 8.128483 7.044645 28 C 10.075796 10.982464 10.709931 9.465119 8.405891 29 C 10.838908 11.845225 11.698922 10.508756 9.368175 30 C 10.323016 11.429367 11.445987 10.350492 9.120783 31 C 8.969694 10.099963 10.178106 9.135046 7.873456 32 H 7.941619 8.390493 8.112784 7.341042 6.832588 33 H 9.098853 10.063533 10.119929 9.215076 8.157197 34 H 5.100711 5.995096 5.839870 4.721991 3.527757 35 H 6.800805 8.069981 8.397399 7.540823 6.166302 36 H 2.928275 4.248909 5.272158 5.287113 4.290835 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243794 9.035673 8.656312 7.381270 6.398760 42 H 11.916188 12.911452 12.736223 11.525477 10.406900 43 H 11.054681 12.213234 12.312801 11.263147 10.000798 44 H 7.088533 8.245618 8.554962 7.776864 6.541023 45 H 5.419321 6.517955 6.812220 6.091251 4.901666 46 H 6.433145 7.420160 7.299485 6.144460 4.914605 47 H 6.774071 7.930456 8.086528 7.124214 5.812744 48 H 7.825947 8.928222 8.927638 7.816062 6.534594 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616424 5.599633 6.417024 7.180024 7.193866 33 H 3.148700 3.672824 4.081433 4.071323 3.593892 34 H 3.193309 3.609424 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210675 37 H 8.335393 9.139823 10.509628 11.159134 10.518785 38 H 10.049423 10.624571 12.009680 12.843069 12.381103 39 H 8.133774 8.164790 9.447008 10.583100 10.566906 40 H 5.881136 6.106776 7.445550 8.456888 8.301512 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321364 3.651429 4.732403 5.437924 5.220939 47 H 4.003988 4.723031 5.635115 5.956178 5.402026 48 H 2.662832 3.187473 3.923727 4.232044 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461401 0.000000 33 H 3.094383 4.161931 0.000000 34 H 4.431121 5.027102 4.973602 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850983 8.752859 8.539072 5.212962 5.205185 37 H 9.142024 8.404839 9.278394 5.630772 6.814914 38 H 11.035626 9.150816 10.906256 7.019737 8.938906 39 H 9.428985 7.387145 9.488312 5.010007 8.078553 40 H 7.113618 6.460438 7.566485 2.739791 5.624299 41 H 3.368901 5.262063 4.237039 3.170739 4.520414 42 H 3.389606 7.959839 4.838294 6.929722 6.060564 43 H 2.135762 7.983219 4.096214 6.552580 4.572749 44 H 2.806688 5.154058 2.676425 3.641915 2.556707 45 H 4.104505 4.599342 3.786184 2.555169 3.024887 46 H 4.246018 7.406213 6.245681 2.639173 3.062187 47 H 4.424280 8.587438 6.821969 3.870536 2.512196 48 H 3.062406 7.870333 5.725501 3.736734 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305409 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301687 4.959123 4.305557 0.000000 40 H 4.763521 4.299983 4.958066 2.472565 0.000000 41 H 8.202634 8.801433 10.082440 7.315646 5.415753 42 H 11.087560 12.242259 13.914602 11.558291 9.475451 43 H 9.723635 11.167269 13.133747 11.531770 9.223250 44 H 6.023673 7.103607 9.054950 8.290246 6.096503 45 H 4.826185 5.526010 7.338645 6.660571 4.587168 46 H 5.803034 6.868175 8.444825 6.372291 4.036964 47 H 5.371082 6.958192 8.858596 7.544208 5.157729 48 H 6.700419 8.105693 9.917316 8.081537 5.697125 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490505 6.393065 6.056205 4.762104 4.404146 47 H 4.891491 6.870117 5.981903 4.903616 4.822735 48 H 3.550659 5.128919 4.541796 4.411932 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563739871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000047 -0.000009 0.000017 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000176 0.000000654 0.000000221 2 9 0.000000295 0.000001091 0.000000663 3 9 -0.000000377 0.000000482 -0.000000045 4 8 -0.000000107 0.000000013 -0.000000247 5 7 0.000000734 -0.000000012 0.000000240 6 7 0.000000741 -0.000000573 0.000000409 7 7 0.000000770 -0.000000419 0.000000364 8 7 -0.000000243 0.000000007 0.000000069 9 7 -0.000000446 -0.000002064 -0.000001134 10 6 0.000000837 -0.000000874 0.000000353 11 6 0.000000847 -0.000000000 0.000000634 12 6 0.000000490 0.000000020 0.000000375 13 6 0.000000125 0.000000398 0.000000219 14 6 -0.000000105 0.000000639 0.000000136 15 6 -0.000000561 0.000000746 -0.000000084 16 6 -0.000000042 0.000000364 0.000000075 17 6 0.000000105 0.000000210 -0.000000078 18 6 -0.000000157 -0.000000201 -0.000000075 19 6 -0.000000361 -0.000001768 -0.000000935 20 6 -0.000000246 -0.000000470 -0.000000362 21 6 -0.000000086 -0.000000718 -0.000000459 22 6 -0.000000021 -0.000001121 -0.000000578 23 6 -0.000000446 -0.000001262 -0.000000783 24 6 -0.000000521 -0.000001152 -0.000000789 25 6 -0.000000362 -0.000000777 -0.000000497 26 6 -0.000000002 0.000000538 0.000000291 27 6 -0.000000044 0.000000392 -0.000000065 28 6 -0.000000231 0.000000627 0.000000141 29 6 -0.000000049 0.000000984 0.000000379 30 6 0.000000192 0.000001119 0.000000462 31 6 0.000000064 0.000001007 0.000000417 32 1 0.000000952 -0.000001046 0.000000231 33 1 0.000000882 0.000000211 0.000000734 34 1 -0.000000268 -0.000000119 -0.000000032 35 1 -0.000000031 0.000000940 0.000000331 36 1 0.000000034 0.000000163 0.000000048 37 1 0.000000061 -0.000000525 -0.000000181 38 1 -0.000000033 -0.000001249 -0.000000536 39 1 -0.000000610 -0.000001320 -0.000000912 40 1 -0.000000515 -0.000000623 -0.000000581 41 1 -0.000000269 0.000000134 -0.000000138 42 1 -0.000000068 0.000001121 0.000000434 43 1 0.000000247 0.000001404 0.000000748 44 1 0.000000588 0.000000451 0.000000538 45 1 0.000000465 0.000000038 0.000000398 46 1 -0.000000715 0.000000550 -0.000000283 47 1 -0.000000735 0.000000986 -0.000000098 48 1 -0.000000602 0.000001007 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000050 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 55 DE= -3.41D-11 DEPred=-3.11D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00293 0.00322 0.00414 0.00583 Eigenvalues --- 0.00805 0.00960 0.01142 0.01395 0.01633 Eigenvalues --- 0.01805 0.01919 0.02047 0.02075 0.02079 Eigenvalues --- 0.02139 0.02150 0.02181 0.02187 0.02192 Eigenvalues --- 0.02199 0.02211 0.02220 0.02232 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02295 0.02420 Eigenvalues --- 0.02495 0.02513 0.03253 0.04643 0.04679 Eigenvalues --- 0.04952 0.05166 0.05462 0.05555 0.05594 Eigenvalues --- 0.05812 0.05964 0.06721 0.06905 0.07245 Eigenvalues --- 0.07448 0.08574 0.08606 0.09804 0.12741 Eigenvalues --- 0.15032 0.15594 0.15769 0.15853 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16016 Eigenvalues --- 0.16018 0.16075 0.16181 0.16810 0.18326 Eigenvalues --- 0.19001 0.19414 0.20788 0.22027 0.22169 Eigenvalues --- 0.22401 0.22931 0.23285 0.23394 0.23979 Eigenvalues --- 0.24403 0.24647 0.24811 0.24931 0.25011 Eigenvalues --- 0.25123 0.25289 0.25806 0.26016 0.27176 Eigenvalues --- 0.27757 0.29505 0.29812 0.30772 0.31475 Eigenvalues --- 0.32871 0.33771 0.34458 0.34508 0.34555 Eigenvalues --- 0.34687 0.34717 0.34818 0.35334 0.35414 Eigenvalues --- 0.35420 0.35476 0.35490 0.35496 0.35628 Eigenvalues --- 0.35773 0.35923 0.35975 0.36591 0.36897 Eigenvalues --- 0.40254 0.40425 0.41022 0.41963 0.42447 Eigenvalues --- 0.43002 0.44509 0.45517 0.46056 0.46719 Eigenvalues --- 0.46871 0.46961 0.47596 0.47782 0.48105 Eigenvalues --- 0.48406 0.49013 0.49430 0.51308 0.52145 Eigenvalues --- 0.52719 0.54042 0.54490 0.56552 0.59643 Eigenvalues --- 0.63012 0.68252 1.26394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.84318418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76155764D-03 Quartic linear search produced a step of -0.18504. Iteration 1 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 -0.00000 0.00000 2.55613 R4 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 -0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 -0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 -0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 -0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 -0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 -0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 -0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 -0.00000 0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 0.00000 2.05039 R37 2.64948 -0.00000 -0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 -0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 -0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 -0.00000 -0.00000 -0.00000 1.56491 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.821548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964497 7.976763 6.695603 2 9 0 -1.994333 10.815296 2.800158 3 9 0 2.387434 9.359500 -0.035675 4 8 0 1.081008 8.426311 4.480075 5 7 0 1.111719 11.204394 5.090343 6 7 0 2.122920 10.931877 5.939925 7 7 0 2.690441 12.624080 4.552352 8 7 0 -0.489788 7.380849 6.490492 9 7 0 3.765620 4.212179 11.970145 10 6 0 3.042698 11.807998 5.577974 11 6 0 1.467070 12.210273 4.272043 12 6 0 -0.110325 10.433977 5.116346 13 6 0 -0.055212 9.193692 4.184461 14 6 0 -1.352948 8.342993 4.379186 15 6 0 -1.366349 7.119118 3.456262 16 6 0 -1.476124 7.894302 5.808611 17 6 0 -2.183970 7.277385 8.050636 18 6 0 -0.864728 7.031737 7.769228 19 6 0 2.980441 4.692231 11.259920 20 6 0 0.122833 6.437035 8.679357 21 6 0 -0.115419 6.360072 10.059237 22 6 0 0.815445 5.786395 10.908632 23 6 0 2.015156 5.281923 10.387159 24 6 0 2.268663 5.359982 9.011457 25 6 0 1.328007 5.933024 8.170798 26 6 0 0.069227 9.646551 2.735065 27 6 0 1.185626 9.289126 1.978592 28 6 0 1.300301 9.719487 0.666064 29 6 0 0.336648 10.505357 0.054531 30 6 0 -0.781842 10.868899 0.796895 31 6 0 -0.894627 10.438572 2.108511 32 1 0 4.000346 11.863026 6.078376 33 1 0 0.811854 12.606939 3.508984 34 1 0 0.897433 7.979332 5.329612 35 1 0 -2.211483 8.977553 4.142629 36 1 0 -2.733960 7.070066 8.957444 37 1 0 -1.029312 6.766691 10.479631 38 1 0 0.623706 5.733834 11.974872 39 1 0 3.197024 4.969348 8.608656 40 1 0 1.518841 5.987134 7.104863 41 1 0 1.958420 8.674987 2.423761 42 1 0 0.460286 10.822965 -0.974650 43 1 0 -1.568520 11.481838 0.371001 44 1 0 -0.941633 11.084353 4.839492 45 1 0 -0.251109 10.109709 6.148895 46 1 0 -0.485588 6.498868 3.638250 47 1 0 -2.260923 6.517503 3.635835 48 1 0 -1.365837 7.427484 2.407928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916603 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634303 4.241120 4.792660 0.000000 5 N 5.441508 3.878647 5.595278 2.844489 0.000000 6 N 5.931743 5.179142 6.184669 3.081332 1.348549 7 N 7.626888 5.318740 5.639085 4.496306 2.190275 8 N 2.553697 5.260955 7.401643 2.757203 4.375471 9 N 9.342771 12.683331 13.135221 9.003732 10.161985 10 C 7.212063 5.837242 6.159348 4.060716 2.081057 11 C 6.590527 4.011698 5.246943 3.809290 1.344500 12 C 4.083902 3.009920 5.825514 2.419677 1.444856 13 C 4.031215 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874925 2.437470 3.842908 15 C 3.712541 3.806123 5.594981 2.957448 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262576 17 C 1.713029 6.334059 9.519525 4.972828 5.919992 18 C 2.540625 6.346888 8.769923 4.068077 5.337962 19 C 8.183119 11.567536 12.236238 7.969786 9.163191 20 C 3.979654 7.629977 9.466837 4.744395 6.048689 21 C 4.695207 8.722016 10.824421 6.068593 7.047215 22 C 6.069208 9.946459 11.619642 6.954568 7.955815 23 C 6.759193 10.210622 11.198245 6.756733 7.996757 24 C 6.292590 9.301281 9.892464 5.598779 7.132378 25 C 4.977817 7.982374 8.955965 4.460821 6.109282 26 C 5.260945 2.372442 3.624015 2.357488 3.010149 27 C 6.418412 3.621645 2.346607 2.648172 3.654683 28 C 7.588211 4.075509 1.343088 4.033247 4.670627 29 C 7.835508 3.614969 2.350925 4.945901 5.142838 30 C 6.922658 2.342237 3.607737 4.796067 4.704447 31 C 5.602346 1.352646 4.066185 3.684650 3.674674 32 H 7.999566 6.912353 6.800790 4.784152 3.123167 33 H 6.771551 3.403984 5.058945 4.300362 2.134888 34 H 4.096394 4.775264 5.736834 0.977344 3.241018 35 H 2.843640 2.286194 6.225283 3.355329 4.111041 36 H 2.447687 7.244720 10.599357 6.036573 6.843712 37 H 4.419059 8.734802 11.356428 6.572857 7.302167 38 H 6.765842 10.809753 12.669231 7.976875 8.806925 39 H 7.118192 9.739813 9.728994 5.785611 7.456730 40 H 4.922036 7.360981 7.944469 3.609819 5.607481 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869204 4.502709 2.595631 5.990265 6.111791 43 H 7.364435 2.554682 4.507690 5.765478 5.434413 44 H 4.146595 2.310726 6.150207 3.359381 2.072098 45 H 3.494399 3.840667 6.765621 2.719067 2.043568 46 H 4.204352 4.648684 5.471306 2.622580 5.177059 47 H 3.462172 4.386395 6.569944 3.940151 5.954600 48 H 4.608858 3.467870 4.877594 3.358348 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442879 6.431308 0.000000 9 N 9.176947 11.266754 7.627291 0.000000 10 C 1.320828 1.357194 5.736793 9.953840 0.000000 11 C 2.201424 1.321532 5.663404 11.336385 2.085638 12 C 2.431783 3.599852 3.369549 10.035352 3.470243 13 C 3.293510 4.409254 2.965305 10.001556 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925573 3.169134 10.357297 6.776942 16 C 4.711393 6.427228 1.304398 8.888105 5.982471 17 C 6.029902 8.036481 2.305430 7.756008 7.345650 18 C 5.242469 7.366262 1.377543 6.858406 6.548453 19 C 8.244445 10.391814 6.482176 1.162487 9.106180 20 C 5.631025 7.867929 2.461142 5.389728 6.855029 21 C 6.548305 8.799797 3.730694 4.829853 7.728862 22 C 7.271418 9.522177 4.875026 3.508347 8.344835 23 C 7.191070 9.402567 5.085691 2.591201 8.171521 24 C 6.364084 8.533970 4.248320 3.508869 7.346077 25 C 5.531474 7.727846 2.867753 4.830973 6.646669 26 C 4.017568 4.363368 4.421441 11.335010 4.647098 27 C 4.389683 4.473324 5.177430 11.500561 4.769589 28 C 5.473592 5.047017 6.526685 12.813684 5.614685 29 C 6.165269 5.500884 7.201884 13.904812 6.287130 30 C 5.906976 5.407482 6.683475 13.777984 6.194169 31 C 4.901905 4.858140 5.358668 12.559367 5.423562 32 H 2.100222 2.150303 6.357756 9.659374 1.081906 33 H 3.230202 2.148954 6.155947 12.279576 3.145742 34 H 3.254508 5.039117 1.905310 8.155650 4.395740 35 H 5.082982 6.123226 3.320565 10.940958 6.138245 36 H 6.899876 8.926144 3.349440 7.712874 8.199914 37 H 6.920568 9.125689 4.072039 5.633696 8.125409 38 H 8.104806 10.336377 5.833605 3.491000 9.146983 39 H 6.620239 8.677854 4.888204 3.492308 7.481709 40 H 5.115904 7.206734 2.520811 5.645303 6.207736 41 H 4.181390 4.545557 4.920042 10.691870 4.576076 42 H 7.112493 6.226183 8.275213 14.906221 7.111682 43 H 6.703888 6.076773 7.445129 14.691533 6.962922 44 H 3.259707 3.955398 4.079939 10.965000 4.116297 45 H 2.521041 4.186136 2.760495 9.208796 3.749573 46 H 5.635032 6.959955 2.985497 9.629236 6.663196 47 H 6.634276 7.914942 3.468624 10.540136 7.738839 48 H 6.076776 6.932284 4.175759 11.318394 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380056 1.552338 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883334 3.914302 2.559923 1.532918 0.000000 16 C 5.445277 2.965567 2.518982 1.503247 2.479215 17 C 7.207028 4.782692 4.811565 3.912245 4.669243 18 C 6.669694 4.379743 4.263792 3.667442 4.342918 19 C 10.375051 8.959017 8.918546 8.913519 9.256427 20 C 7.386587 5.359567 5.275884 4.929713 5.473904 21 C 8.379782 6.405381 6.522731 6.142184 6.763154 22 C 9.259327 7.483826 7.588294 7.339740 7.878718 23 C 9.257272 7.670906 7.619831 7.537241 7.927622 24 C 8.368458 6.824727 6.587688 6.593357 6.867902 25 C 7.390770 5.626460 5.332554 5.231805 5.558167 26 C 3.299839 2.514513 1.523586 2.534754 2.994815 27 C 3.724544 3.582690 2.532715 3.619721 3.661286 28 C 4.385762 4.722856 3.806967 4.766733 4.653831 29 C 4.687430 5.082012 4.350900 5.121835 5.092993 30 C 4.351269 4.392920 3.848364 4.420314 4.634084 31 C 3.660247 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211508 6.628396 7.627683 33 H 1.081162 2.855834 3.585851 4.860540 5.904534 34 H 4.398159 2.662018 1.921868 2.469771 3.061718 35 H 4.898875 2.735719 2.167480 1.093485 2.153864 36 H 8.125477 5.740505 5.870848 4.948534 5.668843 37 H 8.625466 6.561886 6.816771 6.309112 7.040278 38 H 10.098966 8.346828 8.551144 8.270992 8.856977 39 H 8.615680 7.279901 6.927888 7.069097 7.210621 40 H 6.837764 5.136419 4.613937 4.607229 4.787275 41 H 4.019430 3.824103 2.724671 3.859930 3.813250 42 H 5.519603 6.130019 5.434766 6.172652 6.057066 43 H 4.996354 5.073721 4.697679 5.095525 5.347245 44 H 2.718739 1.091196 2.188471 2.810003 4.220994 45 H 3.299558 1.091388 2.176342 2.732618 4.175843 46 H 6.069161 4.220269 2.783100 2.168432 1.092506 47 H 6.834495 4.706990 3.511145 2.170116 1.092910 48 H 5.863050 4.236843 2.827242 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749115 10.280740 6.755626 27 C 4.868213 7.229869 6.544557 10.511701 7.359634 28 C 6.122551 8.522671 7.897234 11.845926 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869204 8.214725 7.958901 12.719312 9.088073 31 C 4.527934 6.853055 6.606901 11.479759 7.760383 32 H 6.768697 7.947558 7.061818 8.905555 7.158323 33 H 5.721195 7.616148 7.214117 11.288152 8.079308 34 H 2.422900 4.170342 3.155135 7.093131 3.768220 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603777 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881625 4.632053 2.674491 3.407310 40 H 3.779864 4.033614 2.685885 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746003 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776845 8.662130 13.614711 9.866078 44 H 3.376581 5.133016 5.001296 9.872374 6.121700 45 H 2.554307 3.921050 3.532126 8.118778 4.475668 46 H 2.763850 4.791633 4.182425 8.565462 5.078067 47 H 2.689320 4.480381 4.393033 9.430280 5.579057 48 H 3.434345 5.703685 5.399191 10.233743 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029853 9.069998 9.021705 7.912351 6.702388 27 C 8.693037 9.599572 9.351459 8.128489 7.044651 28 C 10.075795 10.982464 10.709934 9.465126 8.405897 29 C 10.838906 11.845225 11.698924 10.508762 9.368180 30 C 10.323014 11.429366 11.445989 10.350497 9.120788 31 C 8.969692 10.099962 10.178108 9.135051 7.873461 32 H 7.941617 8.390495 8.112799 7.341067 6.832609 33 H 9.098846 10.063530 10.119935 9.215091 8.157209 34 H 5.100708 5.995095 5.839872 4.721997 3.527762 35 H 6.800804 8.069980 8.397399 7.540824 6.166303 36 H 2.928275 4.248908 5.272157 5.287111 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243794 9.035673 8.656316 7.381277 6.398767 42 H 11.916187 12.911451 12.736226 11.525482 10.406905 43 H 11.054678 12.213232 12.312802 11.263152 10.000802 44 H 7.088526 8.245613 8.554963 7.776871 6.541028 45 H 5.419314 6.517951 6.812221 6.091258 4.901673 46 H 6.433146 7.420159 7.299482 6.144454 4.914600 47 H 6.774073 7.930456 8.086524 7.124207 5.812738 48 H 7.825947 8.928221 8.927635 7.816058 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616421 5.599629 6.417018 7.180018 7.193862 33 H 3.148705 3.672831 4.081440 4.071328 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294802 8.306128 9.593836 10.024556 9.210671 37 H 8.335388 9.139819 10.509624 11.159129 10.518780 38 H 10.049420 10.624569 12.009678 12.843066 12.381100 39 H 8.133783 8.164799 9.447018 10.583108 10.566914 40 H 5.881144 6.106786 7.445560 8.456896 8.301520 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711443 6.135411 5.431570 46 H 3.321366 3.651433 4.732407 5.437928 5.220942 47 H 4.003989 4.723034 5.635119 5.956181 5.402029 48 H 2.662834 3.187476 3.923731 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461398 0.000000 33 H 3.094385 4.161930 0.000000 34 H 4.431121 5.027106 4.973606 0.000000 35 H 2.829545 7.117576 4.765975 3.474296 0.000000 36 H 7.850979 8.752850 8.539056 5.212960 5.205183 37 H 9.142018 8.404827 9.278378 5.630767 6.814912 38 H 11.035623 9.150812 10.906248 7.019734 8.938906 39 H 9.428993 7.387180 9.488334 5.010015 8.078555 40 H 7.113626 6.460468 7.566505 2.739803 5.624300 41 H 3.368901 5.262059 4.237047 3.170741 4.520414 42 H 3.389606 7.959832 4.838299 6.929723 6.060564 43 H 2.135761 7.983214 4.096214 6.552579 4.572748 44 H 2.806688 5.154058 2.676422 3.641914 2.556705 45 H 4.104506 4.599344 3.786183 2.555168 3.024887 46 H 4.246020 7.406214 6.245686 2.639171 3.062187 47 H 4.424282 8.587439 6.821971 3.870534 2.512197 48 H 3.062408 7.870333 5.725506 3.736732 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305410 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301686 4.959123 4.305556 0.000000 40 H 4.763520 4.299983 4.958065 2.472565 0.000000 41 H 8.202635 8.801430 10.082438 7.315656 5.415764 42 H 11.087558 12.242255 13.914599 11.558300 9.475459 43 H 9.723631 11.167263 13.133744 11.531778 9.223257 44 H 6.023659 7.103595 9.054943 8.290257 6.096514 45 H 4.826171 5.525997 7.338637 6.660582 4.587181 46 H 5.803040 6.868177 8.444825 6.372283 4.036956 47 H 5.371091 6.958197 8.858598 7.544198 5.157719 48 H 6.700423 8.105695 9.917316 8.081532 5.697120 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490509 6.393069 6.056207 4.762103 4.404145 47 H 4.891495 6.870121 5.981905 4.903615 4.822734 48 H 3.550662 5.128923 4.541799 4.411932 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303223 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563138309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000001 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 4.50D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 0.000000621 0.000000265 2 9 0.000000320 0.000001090 0.000000652 3 9 -0.000000333 0.000000456 -0.000000073 4 8 -0.000000125 -0.000000028 -0.000000107 5 7 0.000000614 -0.000000261 0.000000446 6 7 0.000000645 -0.000000491 0.000000182 7 7 0.000001090 -0.000000448 0.000000548 8 7 -0.000000196 0.000000085 -0.000000201 9 7 -0.000000478 -0.000002044 -0.000001163 10 6 0.000000869 -0.000000693 0.000000285 11 6 0.000000802 -0.000000083 0.000000609 12 6 0.000000464 0.000000229 0.000000405 13 6 0.000000038 0.000000337 0.000000144 14 6 -0.000000191 0.000000633 0.000000134 15 6 -0.000000558 0.000000825 -0.000000072 16 6 -0.000000059 0.000000392 0.000000106 17 6 -0.000000148 0.000000141 0.000000038 18 6 -0.000000144 -0.000000056 -0.000000168 19 6 -0.000000302 -0.000001793 -0.000000888 20 6 -0.000000191 -0.000000564 -0.000000318 21 6 -0.000000094 -0.000000663 -0.000000344 22 6 -0.000000199 -0.000001112 -0.000000525 23 6 -0.000000356 -0.000001314 -0.000000750 24 6 -0.000000427 -0.000001128 -0.000000831 25 6 -0.000000433 -0.000000776 -0.000000617 26 6 0.000000009 0.000000565 0.000000215 27 6 -0.000000196 0.000000419 0.000000083 28 6 -0.000000187 0.000000613 0.000000138 29 6 -0.000000038 0.000000981 0.000000345 30 6 0.000000110 0.000001138 0.000000555 31 6 0.000000183 0.000000889 0.000000491 32 1 0.000000912 -0.000001061 0.000000215 33 1 0.000000831 0.000000241 0.000000654 34 1 -0.000000130 -0.000000150 -0.000000140 35 1 -0.000000021 0.000000883 0.000000340 36 1 -0.000000012 0.000000146 0.000000048 37 1 0.000000076 -0.000000563 -0.000000184 38 1 -0.000000050 -0.000001263 -0.000000524 39 1 -0.000000576 -0.000001310 -0.000000934 40 1 -0.000000485 -0.000000588 -0.000000572 41 1 -0.000000272 0.000000125 -0.000000143 42 1 -0.000000066 0.000001133 0.000000396 43 1 0.000000238 0.000001418 0.000000728 44 1 0.000000594 0.000000434 0.000000593 45 1 0.000000486 0.000000056 0.000000340 46 1 -0.000000711 0.000000540 -0.000000279 47 1 -0.000000705 0.000001005 -0.000000098 48 1 -0.000000595 0.000000993 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000023 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 56 DE= 1.05D-11 DEPred=-5.82D-12 R=-1.80D+00 Trust test=-1.80D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00294 0.00322 0.00416 0.00596 Eigenvalues --- 0.00802 0.00956 0.01136 0.01399 0.01633 Eigenvalues --- 0.01805 0.01919 0.02046 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02181 0.02186 0.02192 Eigenvalues --- 0.02200 0.02211 0.02219 0.02232 0.02237 Eigenvalues --- 0.02245 0.02261 0.02271 0.02295 0.02418 Eigenvalues --- 0.02495 0.02513 0.03251 0.04640 0.04679 Eigenvalues --- 0.04930 0.05162 0.05464 0.05556 0.05593 Eigenvalues --- 0.05806 0.05952 0.06724 0.06902 0.07240 Eigenvalues --- 0.07450 0.08569 0.08607 0.09804 0.12749 Eigenvalues --- 0.15067 0.15596 0.15768 0.15839 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16075 0.16184 0.16824 0.18261 Eigenvalues --- 0.18981 0.19403 0.20788 0.22023 0.22121 Eigenvalues --- 0.22377 0.22931 0.23276 0.23387 0.23982 Eigenvalues --- 0.24386 0.24645 0.24810 0.24931 0.25010 Eigenvalues --- 0.25124 0.25293 0.25808 0.26001 0.27190 Eigenvalues --- 0.27760 0.29514 0.29821 0.30785 0.31481 Eigenvalues --- 0.32877 0.33767 0.34455 0.34508 0.34554 Eigenvalues --- 0.34674 0.34710 0.34818 0.35334 0.35415 Eigenvalues --- 0.35420 0.35475 0.35490 0.35494 0.35631 Eigenvalues --- 0.35771 0.35932 0.35974 0.36591 0.36892 Eigenvalues --- 0.40245 0.40425 0.41043 0.41968 0.42449 Eigenvalues --- 0.43018 0.44479 0.45519 0.46031 0.46715 Eigenvalues --- 0.46869 0.46963 0.47596 0.47779 0.48105 Eigenvalues --- 0.48424 0.49047 0.49386 0.51285 0.52132 Eigenvalues --- 0.52664 0.54043 0.54470 0.56562 0.59640 Eigenvalues --- 0.63086 0.68245 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.73248696D-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= 1.73709050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13826 -0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.501929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976745 6.695597 2 9 0 -1.994332 10.815302 2.800162 3 9 0 2.387430 9.359498 -0.035676 4 8 0 1.081006 8.426308 4.480074 5 7 0 1.111723 11.204390 5.090345 6 7 0 2.122924 10.931870 5.939926 7 7 0 2.690450 12.624071 4.552353 8 7 0 -0.489789 7.380852 6.490492 9 7 0 3.765625 4.212197 11.970149 10 6 0 3.042704 11.807988 5.577975 11 6 0 1.467077 12.210268 4.272045 12 6 0 -0.110323 10.433976 5.116347 13 6 0 -0.055213 9.193692 4.184461 14 6 0 -1.352950 8.342995 4.379186 15 6 0 -1.366354 7.119122 3.456259 16 6 0 -1.476127 7.894300 5.808610 17 6 0 -2.183976 7.277368 8.050630 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980445 4.692245 11.259922 20 6 0 0.122832 6.437035 8.679356 21 6 0 -0.115420 6.360073 10.059236 22 6 0 0.815445 5.786401 10.908632 23 6 0 2.015158 5.281932 10.387160 24 6 0 2.268666 5.359991 9.011459 25 6 0 1.328008 5.933028 8.170798 26 6 0 0.069225 9.646552 2.735066 27 6 0 1.185624 9.289125 1.978592 28 6 0 1.300299 9.719487 0.666064 29 6 0 0.336647 10.505359 0.054533 30 6 0 -0.781841 10.868904 0.796898 31 6 0 -0.894627 10.438576 2.108514 32 1 0 4.000352 11.863012 6.078377 33 1 0 0.811861 12.606937 3.508987 34 1 0 0.897432 7.979330 5.329611 35 1 0 -2.211484 8.977557 4.142631 36 1 0 -2.733967 7.070040 8.957435 37 1 0 -1.029315 6.766690 10.479629 38 1 0 0.623705 5.733839 11.974872 39 1 0 3.197029 4.969360 8.608658 40 1 0 1.518843 5.987137 7.104863 41 1 0 1.958416 8.674984 2.423760 42 1 0 0.460285 10.822968 -0.974648 43 1 0 -1.568518 11.481844 0.371004 44 1 0 -0.941629 11.084354 4.839494 45 1 0 -0.251108 10.109708 6.148896 46 1 0 -0.485593 6.498870 3.638245 47 1 0 -2.260929 6.517507 3.635832 48 1 0 -1.365843 7.427490 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441521 3.878647 5.595279 2.844488 0.000000 6 N 5.931755 5.179141 6.184670 3.081331 1.348549 7 N 7.626902 5.318741 5.639085 4.496304 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375466 9 N 9.342771 12.683327 13.135218 9.003729 10.161972 10 C 7.212076 5.837243 6.159348 4.060714 2.081057 11 C 6.590541 4.011698 5.246942 3.809289 1.344500 12 C 4.083915 3.009920 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712534 3.806122 5.594978 2.957448 5.049803 16 C 1.734592 4.225109 7.157482 2.930352 4.262578 17 C 1.713029 6.334064 9.519525 4.972830 5.920002 18 C 2.540625 6.346889 8.769922 4.068077 5.337963 19 C 8.183119 11.567532 12.236235 7.969783 9.163179 20 C 3.979654 7.629976 9.466835 4.744394 6.048684 21 C 4.695207 8.722014 10.824419 6.068592 7.047210 22 C 6.069208 9.946456 11.619640 6.954567 7.955807 23 C 6.759193 10.210619 11.198243 6.756730 7.996747 24 C 6.292590 9.301279 9.892462 5.598776 7.132367 25 C 4.977816 7.982373 8.955963 4.460818 6.109274 26 C 5.260948 2.372442 3.624015 2.357488 3.010149 27 C 6.418414 3.621645 2.346607 2.648171 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670627 29 C 7.835510 3.614970 2.350925 4.945901 5.142839 30 C 6.922662 2.342237 3.607737 4.796067 4.704447 31 C 5.602351 1.352646 4.066185 3.684650 3.674674 32 H 7.999578 6.912354 6.800790 4.784150 3.123167 33 H 6.771565 3.403984 5.058944 4.300361 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241015 35 H 2.843641 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036576 6.843725 37 H 4.419059 8.734800 11.356426 6.572856 7.302164 38 H 6.765842 10.809750 12.669230 7.976873 8.806918 39 H 7.118192 9.739810 9.728991 5.785607 7.456717 40 H 4.922036 7.360980 7.944467 3.609816 5.607474 41 H 6.555248 4.510749 2.588713 2.249470 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111791 43 H 7.364439 2.554682 4.507690 5.765478 5.434413 44 H 4.146610 2.310725 6.150207 3.359381 2.072098 45 H 3.494414 3.840666 6.765621 2.719068 2.043568 46 H 4.204344 4.648683 5.471302 2.622580 5.177058 47 H 3.462160 4.386394 6.569940 3.940151 5.954600 48 H 4.608852 3.467869 4.877591 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442873 6.431302 0.000000 9 N 9.176931 11.266736 7.627291 0.000000 10 C 1.320828 1.357194 5.736787 9.953820 0.000000 11 C 2.201424 1.321532 5.663399 11.336370 2.085638 12 C 2.431783 3.599852 3.369545 10.035343 3.470243 13 C 3.293509 4.409254 2.965303 10.001552 4.286434 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925572 3.169138 10.357304 6.776941 16 C 4.711394 6.427229 1.304398 8.888105 5.982472 17 C 6.029912 8.036492 2.305430 7.756007 7.345660 18 C 5.242469 7.366263 1.377543 6.858406 6.548453 19 C 8.244430 10.391797 6.482176 1.162487 9.106163 20 C 5.631019 7.867924 2.461142 5.389728 6.855023 21 C 6.548299 8.799792 3.730693 4.829853 7.728856 22 C 7.271409 9.522167 4.875026 3.508347 8.344825 23 C 7.191057 9.402553 5.085691 2.591201 8.171506 24 C 6.364070 8.533955 4.248321 3.508869 7.346061 25 C 5.531464 7.727836 2.867754 4.830974 6.646658 26 C 4.017568 4.363367 4.421439 11.335006 4.647097 27 C 4.389683 4.473323 5.177428 11.500558 4.769589 28 C 5.473592 5.047017 6.526683 12.813681 5.614685 29 C 6.165270 5.500884 7.201882 13.904808 6.287130 30 C 5.906976 5.407483 6.683473 13.777980 6.194169 31 C 4.901905 4.858140 5.358666 12.559363 5.423562 32 H 2.100222 2.150303 6.357749 9.659351 1.081906 33 H 3.230202 2.148954 6.155943 12.279562 3.145742 34 H 3.254505 5.039113 1.905309 8.155646 4.395736 35 H 5.082982 6.123226 3.320565 10.940957 6.138245 36 H 6.899890 8.926159 3.349440 7.712874 8.199928 37 H 6.920565 9.125686 4.072038 5.633696 8.125406 38 H 8.104797 10.336368 5.833605 3.491000 9.146973 39 H 6.620223 8.677836 4.888206 3.492308 7.481690 40 H 5.115894 7.206724 2.520813 5.645303 6.207724 41 H 4.181390 4.545556 4.920040 10.691867 4.576075 42 H 7.112494 6.226183 8.275211 14.906218 7.111682 43 H 6.703888 6.076773 7.445128 14.691529 6.962922 44 H 3.259707 3.955398 4.079936 10.964991 4.116298 45 H 2.521041 4.186136 2.760491 9.208787 3.749573 46 H 5.635031 6.959952 2.985502 9.629245 6.663194 47 H 6.634275 7.914941 3.468628 10.540145 7.738838 48 H 6.076775 6.932282 4.175762 11.318400 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883333 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965569 2.518982 1.503247 2.479215 17 C 7.207038 4.782701 4.811568 3.912245 4.669239 18 C 6.669695 4.379744 4.263792 3.667442 4.342919 19 C 10.375037 8.959009 8.918543 8.913519 9.256433 20 C 7.386583 5.359564 5.275882 4.929713 5.473907 21 C 8.379777 6.405377 6.522729 6.142184 6.763157 22 C 9.259319 7.483821 7.588291 7.339740 7.878722 23 C 9.257261 7.670899 7.619828 7.537241 7.927627 24 C 8.368446 6.824721 6.587685 6.593358 6.867908 25 C 7.390762 5.626455 5.332552 5.231806 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724543 3.582691 2.532715 3.619720 3.661284 28 C 4.385762 4.722856 3.806967 4.766732 4.653829 29 C 4.687429 5.082012 4.350900 5.121834 5.092990 30 C 4.351269 4.392920 3.848364 4.420314 4.634082 31 C 3.660247 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211507 6.628395 7.627682 33 H 1.081162 2.855834 3.585851 4.860541 5.904533 34 H 4.398156 2.662017 1.921868 2.469773 3.061720 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125491 5.740517 5.870852 4.948534 5.668837 37 H 8.625463 6.561884 6.816769 6.309110 7.040278 38 H 10.098958 8.346822 8.551141 8.270991 8.856981 39 H 8.615666 7.279893 6.927884 7.069099 7.210628 40 H 6.837756 5.136414 4.613935 4.607231 4.787281 41 H 4.019429 3.824103 2.724671 3.859929 3.813247 42 H 5.519603 6.130019 5.434766 6.172652 6.057064 43 H 4.996354 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810003 4.220994 45 H 3.299558 1.091388 2.176343 2.732619 4.175844 46 H 6.069159 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511144 2.170116 1.092910 48 H 5.863049 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719448 3.025698 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541159 4.942221 3.762451 2.451143 2.423824 25 C 4.158088 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280737 6.755625 27 C 4.868212 7.229870 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214727 7.958901 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479756 7.760382 32 H 6.768698 7.947568 7.061817 8.905534 7.158316 33 H 5.721197 7.616159 7.214118 11.288140 8.079305 34 H 2.422901 4.170344 3.155135 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603777 2.939273 37 H 4.825926 2.737529 2.728300 4.581524 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183359 5.881624 4.632053 2.674491 3.407310 40 H 3.779866 4.033613 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776848 8.662130 13.614708 9.866077 44 H 3.376584 5.133027 5.001298 9.872367 6.121698 45 H 2.554309 3.921061 3.532128 8.118770 4.475665 46 H 2.763849 4.791628 4.182426 8.565470 5.078071 47 H 2.689319 4.480374 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233749 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029851 9.069995 9.021702 7.912349 6.702386 27 C 8.693036 9.599570 9.351457 8.128487 7.044649 28 C 10.075793 10.982462 10.709931 9.465123 8.405895 29 C 10.838904 11.845222 11.698922 10.508760 9.368178 30 C 10.323012 11.429363 11.445986 10.350494 9.120786 31 C 8.969690 10.099959 10.178105 9.135048 7.873459 32 H 7.941610 8.390484 8.112782 7.341049 6.832596 33 H 9.098842 10.063523 10.119925 9.215081 8.157202 34 H 5.100707 5.995093 5.839869 4.721994 3.527760 35 H 6.800803 8.069979 8.397398 7.540824 6.166303 36 H 2.928277 4.248909 5.272157 5.287110 4.290832 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243792 9.035672 8.656314 7.381274 6.398764 42 H 11.916185 12.911449 12.736224 11.525480 10.406903 43 H 11.054676 12.213229 12.312799 11.263149 10.000801 44 H 7.088522 8.245608 8.554957 7.776865 6.541024 45 H 5.419310 6.517945 6.812214 6.091251 4.901668 46 H 6.433149 7.420164 7.299489 6.144462 4.914607 47 H 6.774076 7.930462 8.086532 7.124215 5.812745 48 H 7.825949 8.928225 8.927640 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616421 5.599628 6.417018 7.180018 7.193862 33 H 3.148704 3.672830 4.081439 4.071328 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294806 8.306129 9.593837 10.024558 9.210675 37 H 8.335386 9.139817 10.509622 11.159127 10.518777 38 H 10.049417 10.624567 12.009675 12.843064 12.381097 39 H 8.133780 8.164797 9.447015 10.583106 10.566912 40 H 5.881143 6.106785 7.445558 8.456895 8.301519 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321364 3.651429 4.732404 5.437925 5.220940 47 H 4.003988 4.723032 5.635116 5.956179 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461397 0.000000 33 H 3.094385 4.161930 0.000000 34 H 4.431121 5.027102 4.973604 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850983 8.752864 8.539070 5.212962 5.205185 37 H 9.142016 8.404824 9.278376 5.630766 6.814910 38 H 11.035620 9.150801 10.906241 7.019732 8.938904 39 H 9.428990 7.387157 9.488322 5.010012 8.078556 40 H 7.113625 6.460455 7.566498 2.739800 5.624302 41 H 3.368901 5.262058 4.237046 3.170741 4.520414 42 H 3.389606 7.959832 4.838298 6.929723 6.060564 43 H 2.135761 7.983214 4.096215 6.552580 4.572749 44 H 2.806688 5.154059 2.676423 3.641913 2.556706 45 H 4.104505 4.599344 3.786183 2.555167 3.024887 46 H 4.246018 7.406211 6.245684 2.639174 3.062187 47 H 4.424281 8.587438 6.821970 3.870537 2.512197 48 H 3.062406 7.870331 5.725504 3.736734 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305414 0.000000 38 H 4.707900 2.456625 0.000000 39 H 6.301684 4.959123 4.305556 0.000000 40 H 4.763517 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801428 10.082436 7.315653 5.415762 42 H 11.087560 12.242253 13.914597 11.558298 9.475458 43 H 9.723635 11.167260 13.133741 11.531775 9.223257 44 H 6.023672 7.103592 9.054937 8.290250 6.096510 45 H 4.826185 5.525994 7.338632 6.660575 4.587176 46 H 5.803034 6.868179 8.444830 6.372293 4.036963 47 H 5.371082 6.958198 8.858603 7.544208 5.157727 48 H 6.700418 8.105695 9.917319 8.081540 5.697126 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490505 6.393066 6.056205 4.762103 4.404146 47 H 4.891492 6.870118 5.981904 4.903615 4.822735 48 H 3.550660 5.128920 4.541797 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563918519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000011 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1368. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1368. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2360 1273. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 0.000000669 0.000000251 2 9 0.000000309 0.000001083 0.000000649 3 9 -0.000000338 0.000000472 -0.000000069 4 8 -0.000000124 -0.000000006 -0.000000089 5 7 0.000000732 -0.000000226 0.000000502 6 7 0.000000579 -0.000000501 0.000000134 7 7 0.000001094 -0.000000431 0.000000587 8 7 -0.000000301 0.000000066 -0.000000179 9 7 -0.000000463 -0.000002061 -0.000001148 10 6 0.000000845 -0.000000707 0.000000297 11 6 0.000000730 -0.000000126 0.000000561 12 6 0.000000538 0.000000225 0.000000422 13 6 0.000000010 0.000000316 0.000000114 14 6 -0.000000169 0.000000667 0.000000145 15 6 -0.000000570 0.000000787 -0.000000083 16 6 0.000000046 0.000000298 0.000000117 17 6 -0.000000092 0.000000204 0.000000053 18 6 -0.000000130 -0.000000114 -0.000000225 19 6 -0.000000431 -0.000001712 -0.000000998 20 6 -0.000000188 -0.000000539 -0.000000301 21 6 -0.000000079 -0.000000728 -0.000000325 22 6 -0.000000103 -0.000001120 -0.000000578 23 6 -0.000000320 -0.000001340 -0.000000736 24 6 -0.000000470 -0.000001155 -0.000000727 25 6 -0.000000358 -0.000000752 -0.000000580 26 6 0.000000004 0.000000583 0.000000198 27 6 -0.000000194 0.000000429 0.000000076 28 6 -0.000000164 0.000000591 0.000000156 29 6 -0.000000055 0.000000995 0.000000334 30 6 0.000000102 0.000001134 0.000000551 31 6 0.000000209 0.000000890 0.000000506 32 1 0.000000920 -0.000001053 0.000000226 33 1 0.000000827 0.000000253 0.000000644 34 1 -0.000000178 -0.000000106 -0.000000154 35 1 -0.000000014 0.000000893 0.000000345 36 1 -0.000000005 0.000000174 0.000000071 37 1 0.000000056 -0.000000543 -0.000000179 38 1 -0.000000051 -0.000001253 -0.000000542 39 1 -0.000000604 -0.000001314 -0.000000938 40 1 -0.000000497 -0.000000606 -0.000000580 41 1 -0.000000265 0.000000139 -0.000000151 42 1 -0.000000064 0.000001133 0.000000396 43 1 0.000000239 0.000001412 0.000000726 44 1 0.000000598 0.000000434 0.000000571 45 1 0.000000470 0.000000018 0.000000348 46 1 -0.000000719 0.000000541 -0.000000286 47 1 -0.000000710 0.000000999 -0.000000098 48 1 -0.000000598 0.000000988 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000028 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 57 DE= -2.73D-12 DEPred=-1.50D-12 R= 1.82D+00 Trust test= 1.82D+00 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00294 0.00322 0.00414 0.00587 Eigenvalues --- 0.00800 0.00962 0.01140 0.01396 0.01634 Eigenvalues --- 0.01805 0.01918 0.02045 0.02077 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02232 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02296 0.02420 Eigenvalues --- 0.02495 0.02512 0.03255 0.04644 0.04679 Eigenvalues --- 0.04945 0.05162 0.05463 0.05555 0.05594 Eigenvalues --- 0.05808 0.05959 0.06726 0.06901 0.07245 Eigenvalues --- 0.07450 0.08573 0.08607 0.09805 0.12749 Eigenvalues --- 0.15047 0.15596 0.15770 0.15843 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16077 0.16182 0.16815 0.18297 Eigenvalues --- 0.18993 0.19393 0.20792 0.22027 0.22167 Eigenvalues --- 0.22393 0.22933 0.23280 0.23390 0.23978 Eigenvalues --- 0.24395 0.24635 0.24806 0.24928 0.25010 Eigenvalues --- 0.25125 0.25298 0.25808 0.26017 0.27164 Eigenvalues --- 0.27757 0.29514 0.29812 0.30780 0.31476 Eigenvalues --- 0.32872 0.33760 0.34454 0.34508 0.34553 Eigenvalues --- 0.34671 0.34703 0.34818 0.35334 0.35415 Eigenvalues --- 0.35420 0.35475 0.35490 0.35494 0.35632 Eigenvalues --- 0.35768 0.35938 0.35974 0.36585 0.36890 Eigenvalues --- 0.40254 0.40436 0.41035 0.41970 0.42451 Eigenvalues --- 0.43020 0.44469 0.45519 0.46058 0.46721 Eigenvalues --- 0.46868 0.46963 0.47591 0.47776 0.48105 Eigenvalues --- 0.48423 0.49039 0.49407 0.51270 0.52128 Eigenvalues --- 0.52624 0.54043 0.54446 0.56552 0.59638 Eigenvalues --- 0.63113 0.68226 1.26429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.21084178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73321322D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24920 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 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2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 0.00000 0.00000 1.28034 D6 -0.82427 0.00000 0.00000 0.00001 0.00001 -0.82427 D7 -2.92361 -0.00000 0.00000 0.00000 0.00000 -2.92360 D8 0.00243 0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000015 0.000004 NO Predicted change in Energy=-3.503214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976770 6.695606 2 9 0 -1.994335 10.815291 2.800154 3 9 0 2.387440 9.359503 -0.035671 4 8 0 1.081009 8.426314 4.480078 5 7 0 1.111715 11.204399 5.090341 6 7 0 2.122917 10.931883 5.939923 7 7 0 2.690433 12.624092 4.552354 8 7 0 -0.489787 7.380849 6.490492 9 7 0 3.765615 4.212163 11.970141 10 6 0 3.042692 11.808008 5.577974 11 6 0 1.467062 12.210281 4.272044 12 6 0 -0.110327 10.433979 5.116344 13 6 0 -0.055212 9.193693 4.184461 14 6 0 -1.352946 8.342992 4.379187 15 6 0 -1.366345 7.119116 3.456264 16 6 0 -1.476122 7.894303 5.808612 17 6 0 -2.183967 7.277392 8.050639 18 6 0 -0.864726 7.031740 7.769229 19 6 0 2.980438 4.692218 11.259916 20 6 0 0.122834 6.437035 8.679358 21 6 0 -0.115413 6.360081 10.059239 22 6 0 0.815450 5.786400 10.908633 23 6 0 2.015154 5.281915 10.387157 24 6 0 2.268657 5.359966 9.011454 25 6 0 1.328002 5.933011 8.170796 26 6 0 0.069228 9.646551 2.735065 27 6 0 1.185629 9.289128 1.978594 28 6 0 1.300306 9.719488 0.666065 29 6 0 0.336651 10.505353 0.054530 30 6 0 -0.781841 10.868894 0.796892 31 6 0 -0.894627 10.438568 2.108509 32 1 0 4.000340 11.863038 6.078376 33 1 0 0.811844 12.606947 3.508986 34 1 0 0.897434 7.979334 5.329613 35 1 0 -2.211482 8.977550 4.142628 36 1 0 -2.733956 7.070076 8.957449 37 1 0 -1.029300 6.766711 10.479635 38 1 0 0.623715 5.733845 11.974874 39 1 0 3.197013 4.969322 8.608651 40 1 0 1.518832 5.987115 7.104860 41 1 0 1.958425 8.674992 2.423765 42 1 0 0.460289 10.822961 -0.974651 43 1 0 -1.568520 11.481829 0.370996 44 1 0 -0.941636 11.084353 4.839488 45 1 0 -0.251113 10.109713 6.148894 46 1 0 -0.485583 6.498867 3.638255 47 1 0 -2.260919 6.517500 3.635837 48 1 0 -1.365832 7.427480 2.407930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916600 0.000000 3 F 8.710066 5.418595 0.000000 4 O 4.634302 4.241120 4.792660 0.000000 5 N 5.441502 3.878648 5.595276 2.844489 0.000000 6 N 5.931737 5.179142 6.184664 3.081330 1.348549 7 N 7.626882 5.318742 5.639088 4.496310 2.190276 8 N 2.553697 5.260956 7.401643 2.757203 4.375474 9 N 9.342770 12.683335 13.135220 9.003734 10.161998 10 C 7.212057 5.837243 6.159345 4.060717 2.081057 11 C 6.590520 4.011699 5.246946 3.809294 1.344500 12 C 4.083897 3.009921 5.825513 2.419677 1.444856 13 C 4.031212 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002829 5.874926 2.437470 3.842908 15 C 3.712545 3.806121 5.594984 2.957448 5.049804 16 C 1.734592 4.225108 7.157484 2.930351 4.262575 17 C 1.713029 6.334058 9.519526 4.972826 5.919989 18 C 2.540625 6.346888 8.769922 4.068076 5.337963 19 C 8.183118 11.567539 12.236237 7.969788 9.163202 20 C 3.979654 7.629978 9.466836 4.744395 6.048693 21 C 4.695207 8.722016 10.824417 6.068590 7.047212 22 C 6.069209 9.946460 11.619639 6.954566 7.955816 23 C 6.759193 10.210625 11.198244 6.756734 7.996767 24 C 6.292590 9.301286 9.892466 5.598783 7.132394 25 C 4.977816 7.982379 8.955967 4.460825 6.109297 26 C 5.260943 2.372442 3.624015 2.357488 3.010149 27 C 6.418412 3.621645 2.346607 2.648172 3.654682 28 C 7.588211 4.075509 1.343088 4.033247 4.670626 29 C 7.835507 3.614969 2.350925 4.945901 5.142838 30 C 6.922657 2.342237 3.607737 4.796067 4.704447 31 C 5.602344 1.352646 4.066185 3.684650 3.674674 32 H 7.999560 6.912354 6.800786 4.784153 3.123166 33 H 6.771545 3.403986 5.058952 4.300368 2.134888 34 H 4.096392 4.775264 5.736834 0.977344 3.241020 35 H 2.843639 2.286193 6.225284 3.355329 4.111041 36 H 2.447688 7.244719 10.599358 6.036571 6.843708 37 H 4.419060 8.734799 11.356423 6.572851 7.302157 38 H 6.765842 10.809753 12.669227 7.976871 8.806923 39 H 7.118192 9.739819 9.728998 5.785619 7.456752 40 H 4.922035 7.360986 7.944474 3.609829 5.607503 41 H 6.555247 4.510749 2.588713 2.249471 3.771663 42 H 8.869204 4.502709 2.595631 5.990265 6.111790 43 H 7.364433 2.554682 4.507690 5.765478 5.434414 44 H 4.146589 2.310726 6.150206 3.359381 2.072098 45 H 3.494392 3.840667 6.765620 2.719067 2.043568 46 H 4.204354 4.648684 5.471310 2.622581 5.177060 47 H 3.462178 4.386392 6.569946 3.940151 5.954600 48 H 4.608862 3.467869 4.877597 3.358347 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442882 6.431312 0.000000 9 N 9.176962 11.266771 7.627291 0.000000 10 C 1.320828 1.357194 5.736797 9.953858 0.000000 11 C 2.201424 1.321532 5.663408 11.336399 2.085638 12 C 2.431783 3.599852 3.369552 10.035361 3.470243 13 C 3.293509 4.409257 2.965306 10.001559 4.286435 14 C 4.606504 5.891240 2.475555 10.044203 5.724076 15 C 5.734169 6.925576 3.169132 10.357292 6.776943 16 C 4.711392 6.427228 1.304397 8.888105 5.982471 17 C 6.029899 8.036478 2.305430 7.756007 7.345646 18 C 5.242470 7.366264 1.377543 6.858406 6.548454 19 C 8.244458 10.391829 6.482176 1.162487 9.106196 20 C 5.631030 7.867935 2.461142 5.389728 6.855035 21 C 6.548302 8.799794 3.730694 4.829853 7.728859 22 C 7.271420 9.522178 4.875026 3.508347 8.344836 23 C 7.191081 9.402579 5.085691 2.591201 8.171534 24 C 6.364103 8.533991 4.248321 3.508869 7.346099 25 C 5.531492 7.727865 2.867753 4.830973 6.646689 26 C 4.017566 4.363371 4.421441 11.335012 4.647098 27 C 4.389678 4.473327 5.177430 11.500561 4.769588 28 C 5.473588 5.047020 6.526685 12.813684 5.614683 29 C 6.165267 5.500887 7.201884 13.904813 6.287129 30 C 5.906975 5.407485 6.683475 13.777987 6.194169 31 C 4.901904 4.858142 5.358668 12.559370 5.423563 32 H 2.100222 2.150303 6.357759 9.659393 1.081906 33 H 3.230202 2.148954 6.155951 12.279589 3.145742 34 H 3.254509 5.039122 1.905310 8.155651 4.395743 35 H 5.082982 6.123227 3.320566 10.940959 6.138245 36 H 6.899872 8.926139 3.349440 7.712873 8.199909 37 H 6.920558 9.125677 4.072038 5.633696 8.125397 38 H 8.104803 10.336374 5.833605 3.490999 9.146979 39 H 6.620266 8.677884 4.888205 3.492308 7.481740 40 H 5.115929 7.206761 2.520812 5.645303 6.207763 41 H 4.181385 4.545559 4.920043 10.691870 4.576074 42 H 7.112491 6.226186 8.275212 14.906222 7.111681 43 H 6.703887 6.076776 7.445129 14.691536 6.962923 44 H 3.259707 3.955396 4.079942 10.965009 4.116297 45 H 2.521042 4.186136 2.760499 9.208807 3.749574 46 H 5.635031 6.959959 2.985493 9.629228 6.663198 47 H 6.634275 7.914944 3.468621 10.540129 7.738840 48 H 6.076774 6.932287 4.175757 11.318388 6.976624 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380058 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445277 2.965567 2.518981 1.503247 2.479215 17 C 7.207024 4.782689 4.811564 3.912246 4.669244 18 C 6.669695 4.379743 4.263792 3.667442 4.342917 19 C 10.375063 8.959025 8.918549 8.913518 9.256422 20 C 7.386592 5.359570 5.275885 4.929713 5.473901 21 C 8.379779 6.405379 6.522729 6.142183 6.763153 22 C 9.259328 7.483827 7.588293 7.339739 7.878716 23 C 9.257282 7.670913 7.619834 7.537241 7.927617 24 C 8.368476 6.824739 6.587693 6.593357 6.867895 25 C 7.390786 5.626471 5.332559 5.231805 5.558161 26 C 3.299842 2.514513 1.523586 2.534755 2.994816 27 C 3.724548 3.582689 2.532715 3.619721 3.661288 28 C 4.385766 4.722855 3.806966 4.766734 4.653833 29 C 4.687433 5.082011 4.350900 5.121835 5.092994 30 C 4.351272 4.392920 3.848364 4.420314 4.634084 31 C 3.660250 3.108411 2.562013 3.123695 3.613547 32 H 3.130640 4.457050 5.211508 6.628396 7.627684 33 H 1.081162 2.855834 3.585855 4.860543 5.904538 34 H 4.398164 2.662020 1.921868 2.469771 3.061716 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125472 5.740502 5.870846 4.948534 5.668845 37 H 8.625454 6.561879 6.816766 6.309110 7.040278 38 H 10.098962 8.346826 8.551142 8.270991 8.856976 39 H 8.615705 7.279916 6.927895 7.069098 7.210613 40 H 6.837787 5.136435 4.613945 4.607229 4.787266 41 H 4.019433 3.824101 2.724671 3.859932 3.813252 42 H 5.519607 6.130019 5.434766 6.172653 6.057067 43 H 4.996357 5.073721 4.697679 5.095524 5.347244 44 H 2.718737 1.091196 2.188471 2.810002 4.220994 45 H 3.299557 1.091388 2.176343 2.732618 4.175843 46 H 6.069165 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025698 2.501347 3.715869 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322709 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240604 5.749115 10.280742 6.755626 27 C 4.868213 7.229868 6.544556 10.511701 7.359633 28 C 6.122551 8.522671 7.897233 11.845926 8.739210 29 C 6.573674 8.983930 8.545518 12.897396 9.538583 30 C 5.869204 8.214724 7.958901 12.719314 9.088073 31 C 4.527934 6.853054 6.606900 11.479762 7.760383 32 H 6.768697 7.947554 7.061819 8.905572 7.158328 33 H 5.721196 7.616145 7.214118 11.288164 8.079313 34 H 2.422899 4.170340 3.155134 7.093133 3.768219 35 H 2.118887 4.261907 4.330378 9.796729 5.699576 36 H 3.489508 1.080635 2.215255 6.603777 2.939273 37 H 4.825926 2.737530 2.728300 4.581523 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183359 5.881624 4.632053 2.674491 3.407310 40 H 3.779864 4.033613 2.685885 4.591029 2.151809 41 H 4.884954 7.125616 6.264539 9.746003 6.892771 42 H 7.638022 10.050822 9.622082 13.914805 10.608963 43 H 6.515102 8.776844 8.662129 13.614714 9.866079 44 H 3.376581 5.133014 5.001297 9.872383 6.121704 45 H 2.554306 3.921046 3.532128 8.118788 4.475673 46 H 2.763849 4.791633 4.182422 8.565455 5.078062 47 H 2.689320 4.480383 4.393032 9.430273 5.579055 48 H 3.434345 5.703687 5.399190 10.233738 6.521343 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029851 9.069996 9.021707 7.912355 6.702392 27 C 8.693034 9.599569 9.351460 8.128492 7.044654 28 C 10.075792 10.982461 10.709934 9.465128 8.405900 29 C 10.838904 11.845223 11.698925 10.508765 9.368183 30 C 10.323012 11.429365 11.445990 10.350500 9.120791 31 C 8.969690 10.099961 10.178110 9.135055 7.873465 32 H 7.941613 8.390496 8.112813 7.341091 6.832629 33 H 9.098843 10.063530 10.119945 9.215107 8.157224 34 H 5.100705 5.995093 5.839873 4.722001 3.527767 35 H 6.800804 8.069980 8.397399 7.540825 6.166304 36 H 2.928277 4.248909 5.272156 5.287110 4.290832 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243790 9.035670 8.656316 7.381280 6.398770 42 H 11.916184 12.911449 12.736227 11.525485 10.406907 43 H 11.054677 12.213232 12.312804 11.263155 10.000805 44 H 7.088525 8.245616 8.554971 7.776882 6.541039 45 H 5.419313 6.517953 6.812230 6.091272 4.901686 46 H 6.433143 7.420155 7.299475 6.144445 4.914592 47 H 6.774073 7.930455 8.086519 7.124198 5.812730 48 H 7.825945 8.928219 8.927630 7.816051 6.534585 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616421 5.599626 6.417016 7.180016 7.193862 33 H 3.148711 3.672838 4.081448 4.071335 3.593900 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039863 4.996960 5.053682 4.100610 36 H 7.294802 8.306128 9.593836 10.024555 9.210671 37 H 8.335383 9.139813 10.509619 11.159125 10.518776 38 H 10.049418 10.624565 12.009674 12.843063 12.381098 39 H 8.133789 8.164805 9.447023 10.583113 10.566920 40 H 5.881151 6.106793 7.445565 8.456901 8.301525 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991592 4.930174 4.986489 4.051486 45 H 3.459966 4.486534 5.711443 6.135410 5.431570 46 H 3.321367 3.651435 4.732410 5.437930 5.220943 47 H 4.003990 4.723036 5.635121 5.956181 5.402028 48 H 2.662835 3.187478 3.923733 4.232049 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461398 0.000000 33 H 3.094390 4.161931 0.000000 34 H 4.431121 5.027109 4.973611 0.000000 35 H 2.829545 7.117576 4.765976 3.474296 0.000000 36 H 7.850978 8.752845 8.539051 5.212958 5.205184 37 H 9.142014 8.404814 9.278368 5.630761 6.814911 38 H 11.035621 9.150808 10.906245 7.019731 8.938906 39 H 9.428999 7.387215 9.488357 5.010022 8.078556 40 H 7.113631 6.460497 7.566526 2.739813 5.624301 41 H 3.368901 5.262056 4.237053 3.170741 4.520416 42 H 3.389606 7.959830 4.838306 6.929723 6.060565 43 H 2.135761 7.983214 4.096219 6.552579 4.572748 44 H 2.806688 5.154058 2.676419 3.641915 2.556705 45 H 4.104506 4.599345 3.786181 2.555170 3.024887 46 H 4.246020 7.406215 6.245692 2.639169 3.062187 47 H 4.424281 8.587440 6.821974 3.870533 2.512196 48 H 3.062407 7.870333 5.725511 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305414 0.000000 38 H 4.707900 2.456625 0.000000 39 H 6.301684 4.959124 4.305556 0.000000 40 H 4.763517 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801424 10.082434 7.315661 5.415771 42 H 11.087558 12.242250 13.914596 11.558305 9.475464 43 H 9.723630 11.167259 13.133743 11.531783 9.223262 44 H 6.023657 7.103589 9.054943 8.290272 6.096528 45 H 4.826167 5.525989 7.338636 6.660600 4.587199 46 H 5.803041 6.868176 8.444822 6.372273 4.036945 47 H 5.371094 6.958200 8.858598 7.544186 5.157707 48 H 6.700425 8.105695 9.917314 8.081524 5.697112 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477844 5.986479 4.529724 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490513 6.393071 6.056207 4.762103 4.404145 47 H 4.891498 6.870121 5.981904 4.903614 4.822734 48 H 3.550665 5.128924 4.541798 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561135786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000011 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2739 2594. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2941 2742. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 0.000000588 0.000000234 2 9 0.000000337 0.000001081 0.000000658 3 9 -0.000000355 0.000000452 -0.000000051 4 8 -0.000000104 -0.000000024 -0.000000132 5 7 0.000000644 0.000000039 0.000000266 6 7 0.000000773 -0.000000643 0.000000435 7 7 0.000000777 -0.000000475 0.000000389 8 7 -0.000000067 -0.000000039 0.000000002 9 7 -0.000000406 -0.000002083 -0.000001099 10 6 0.000000890 -0.000000749 0.000000346 11 6 0.000000872 -0.000000010 0.000000490 12 6 0.000000384 0.000000122 0.000000346 13 6 0.000000066 0.000000342 0.000000210 14 6 -0.000000148 0.000000591 0.000000126 15 6 -0.000000569 0.000000830 -0.000000060 16 6 -0.000000336 0.000000535 -0.000000006 17 6 0.000000026 0.000000157 -0.000000046 18 6 -0.000000150 -0.000000123 0.000000012 19 6 -0.000000385 -0.000001741 -0.000000960 20 6 -0.000000251 -0.000000504 -0.000000443 21 6 -0.000000100 -0.000000705 -0.000000406 22 6 -0.000000175 -0.000001105 -0.000000509 23 6 -0.000000345 -0.000001312 -0.000000790 24 6 -0.000000442 -0.000001136 -0.000000815 25 6 -0.000000441 -0.000000735 -0.000000535 26 6 0.000000010 0.000000541 0.000000301 27 6 -0.000000076 0.000000375 -0.000000007 28 6 -0.000000240 0.000000671 0.000000076 29 6 -0.000000017 0.000000956 0.000000393 30 6 0.000000175 0.000001130 0.000000512 31 6 0.000000033 0.000000994 0.000000420 32 1 0.000000950 -0.000001073 0.000000235 33 1 0.000000915 0.000000192 0.000000774 34 1 -0.000000135 -0.000000157 -0.000000125 35 1 -0.000000026 0.000000909 0.000000345 36 1 -0.000000021 0.000000152 0.000000030 37 1 0.000000068 -0.000000565 -0.000000170 38 1 -0.000000054 -0.000001254 -0.000000528 39 1 -0.000000593 -0.000001303 -0.000000933 40 1 -0.000000473 -0.000000605 -0.000000588 41 1 -0.000000283 0.000000113 -0.000000128 42 1 -0.000000073 0.000001127 0.000000423 43 1 0.000000250 0.000001410 0.000000741 44 1 0.000000586 0.000000447 0.000000618 45 1 0.000000490 0.000000039 0.000000359 46 1 -0.000000697 0.000000542 -0.000000277 47 1 -0.000000705 0.000001005 -0.000000096 48 1 -0.000000596 0.000001002 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000037 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 58 DE= -3.50D-11 DEPred=-3.50D-12 R= 1.00D+01 Trust test= 1.00D+01 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00294 0.00322 0.00416 0.00597 Eigenvalues --- 0.00803 0.00956 0.01137 0.01398 0.01634 Eigenvalues --- 0.01806 0.01919 0.02046 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02186 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02232 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02296 0.02418 Eigenvalues --- 0.02495 0.02514 0.03252 0.04642 0.04678 Eigenvalues --- 0.04929 0.05159 0.05463 0.05556 0.05593 Eigenvalues --- 0.05809 0.05953 0.06728 0.06902 0.07242 Eigenvalues --- 0.07451 0.08566 0.08609 0.09803 0.12749 Eigenvalues --- 0.15066 0.15593 0.15770 0.15837 0.15959 Eigenvalues --- 0.15996 0.15999 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16078 0.16180 0.16832 0.18251 Eigenvalues --- 0.18979 0.19404 0.20773 0.22022 0.22116 Eigenvalues --- 0.22370 0.22932 0.23280 0.23388 0.23980 Eigenvalues --- 0.24380 0.24634 0.24804 0.24934 0.25008 Eigenvalues --- 0.25125 0.25298 0.25810 0.26010 0.27164 Eigenvalues --- 0.27764 0.29521 0.29815 0.30774 0.31478 Eigenvalues --- 0.32880 0.33750 0.34456 0.34507 0.34554 Eigenvalues --- 0.34682 0.34705 0.34817 0.35334 0.35416 Eigenvalues --- 0.35420 0.35474 0.35490 0.35495 0.35641 Eigenvalues --- 0.35775 0.35933 0.35975 0.36588 0.36897 Eigenvalues --- 0.40247 0.40435 0.41048 0.41973 0.42447 Eigenvalues --- 0.43007 0.44504 0.45518 0.46020 0.46720 Eigenvalues --- 0.46861 0.46961 0.47594 0.47782 0.48105 Eigenvalues --- 0.48433 0.49022 0.49382 0.51228 0.52107 Eigenvalues --- 0.52629 0.54047 0.54450 0.56552 0.59638 Eigenvalues --- 0.63070 0.68223 1.26418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.63715335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75468078D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 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 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.061131D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976743 6.695596 2 9 0 -1.994331 10.815303 2.800163 3 9 0 2.387430 9.359498 -0.035676 4 8 0 1.081006 8.426307 4.480074 5 7 0 1.111723 11.204390 5.090344 6 7 0 2.122926 10.931868 5.939924 7 7 0 2.690448 12.624072 4.552352 8 7 0 -0.489789 7.380851 6.490492 9 7 0 3.765625 4.212199 11.970150 10 6 0 3.042705 11.807987 5.577973 11 6 0 1.467075 12.210269 4.272045 12 6 0 -0.110322 10.433975 5.116348 13 6 0 -0.055213 9.193691 4.184461 14 6 0 -1.352950 8.342994 4.379186 15 6 0 -1.366354 7.119122 3.456258 16 6 0 -1.476127 7.894299 5.808610 17 6 0 -2.183976 7.277365 8.050629 18 6 0 -0.864731 7.031731 7.769225 19 6 0 2.980445 4.692246 11.259923 20 6 0 0.122831 6.437035 8.679356 21 6 0 -0.115420 6.360075 10.059236 22 6 0 0.815445 5.786403 10.908633 23 6 0 2.015158 5.281933 10.387161 24 6 0 2.268666 5.359990 9.011459 25 6 0 1.328007 5.933026 8.170798 26 6 0 0.069226 9.646552 2.735066 27 6 0 1.185624 9.289125 1.978592 28 6 0 1.300299 9.719488 0.666064 29 6 0 0.336648 10.505361 0.054534 30 6 0 -0.781841 10.868905 0.796899 31 6 0 -0.894627 10.438577 2.108515 32 1 0 4.000354 11.863012 6.078372 33 1 0 0.811858 12.606938 3.508989 34 1 0 0.897432 7.979329 5.329611 35 1 0 -2.211484 8.977557 4.142631 36 1 0 -2.733968 7.070037 8.957434 37 1 0 -1.029314 6.766693 10.479629 38 1 0 0.623706 5.733844 11.974873 39 1 0 3.197028 4.969358 8.608659 40 1 0 1.518842 5.987134 7.104863 41 1 0 1.958416 8.674983 2.423759 42 1 0 0.460286 10.822970 -0.974647 43 1 0 -1.568517 11.481847 0.371006 44 1 0 -0.941629 11.084353 4.839496 45 1 0 -0.251106 10.109706 6.148897 46 1 0 -0.485593 6.498870 3.638245 47 1 0 -2.260929 6.517508 3.635831 48 1 0 -1.365842 7.427491 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634307 4.241120 4.792660 0.000000 5 N 5.441523 3.878646 5.595278 2.844489 0.000000 6 N 5.931758 5.179140 6.184667 3.081330 1.348549 7 N 7.626903 5.318738 5.639084 4.496305 2.190275 8 N 2.553697 5.260953 7.401642 2.757201 4.375466 9 N 9.342770 12.683326 13.135219 9.003729 10.161971 10 C 7.212078 5.837241 6.159345 4.060715 2.081057 11 C 6.590541 4.011695 5.246943 3.809291 1.344500 12 C 4.083916 3.009920 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712534 3.806122 5.594978 2.957448 5.049803 16 C 1.734592 4.225110 7.157482 2.930353 4.262578 17 C 1.713029 6.334064 9.519525 4.972830 5.920004 18 C 2.540625 6.346888 8.769922 4.068077 5.337963 19 C 8.183118 11.567531 12.236236 7.969783 9.163178 20 C 3.979654 7.629975 9.466836 4.744394 6.048685 21 C 4.695207 8.722013 10.824419 6.068591 7.047209 22 C 6.069208 9.946455 11.619640 6.954566 7.955806 23 C 6.759193 10.210618 11.198243 6.756730 7.996746 24 C 6.292590 9.301279 9.892463 5.598776 7.132368 25 C 4.977816 7.982373 8.955965 4.460819 6.109275 26 C 5.260948 2.372442 3.624015 2.357488 3.010149 27 C 6.418414 3.621645 2.346607 2.648171 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670626 29 C 7.835510 3.614970 2.350925 4.945901 5.142837 30 C 6.922662 2.342237 3.607737 4.796067 4.704446 31 C 5.602351 1.352646 4.066185 3.684650 3.674673 32 H 7.999582 6.912351 6.800786 4.784150 3.123167 33 H 6.771564 3.403981 5.058946 4.300363 2.134888 34 H 4.096398 4.775264 5.736834 0.977344 3.241016 35 H 2.843642 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036576 6.843727 37 H 4.419059 8.734798 11.356426 6.572855 7.302162 38 H 6.765842 10.809748 12.669229 7.976872 8.806916 39 H 7.118192 9.739810 9.728993 5.785608 7.456719 40 H 4.922035 7.360981 7.944469 3.609818 5.607476 41 H 6.555248 4.510749 2.588713 2.249471 3.771666 42 H 8.869206 4.502709 2.595631 5.990264 6.111790 43 H 7.364440 2.554682 4.507690 5.765478 5.434412 44 H 4.146609 2.310725 6.150208 3.359381 2.072098 45 H 3.494416 3.840667 6.765621 2.719067 2.043568 46 H 4.204343 4.648684 5.471302 2.622580 5.177058 47 H 3.462159 4.386395 6.569940 3.940151 5.954600 48 H 4.608852 3.467870 4.877591 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442874 6.431303 0.000000 9 N 9.176930 11.266736 7.627291 0.000000 10 C 1.320828 1.357194 5.736788 9.953821 0.000000 11 C 2.201424 1.321532 5.663400 11.336370 2.085638 12 C 2.431783 3.599852 3.369544 10.035341 3.470243 13 C 3.293509 4.409254 2.965303 10.001551 4.286434 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734169 6.925571 3.169139 10.357305 6.776940 16 C 4.711396 6.427230 1.304398 8.888105 5.982473 17 C 6.029915 8.036494 2.305430 7.756007 7.345663 18 C 5.242471 7.366264 1.377543 6.858406 6.548455 19 C 8.244429 10.391798 6.482176 1.162487 9.106163 20 C 5.631021 7.867925 2.461142 5.389728 6.855025 21 C 6.548299 8.799791 3.730693 4.829853 7.728857 22 C 7.271409 9.522167 4.875026 3.508347 8.344825 23 C 7.191057 9.402554 5.085691 2.591201 8.171507 24 C 6.364071 8.533958 4.248321 3.508869 7.346063 25 C 5.531466 7.727839 2.867754 4.830974 6.646661 26 C 4.017566 4.363366 4.421439 11.335005 4.647095 27 C 4.389681 4.473323 5.177428 11.500558 4.769587 28 C 5.473589 5.047015 6.526683 12.813681 5.614682 29 C 6.165267 5.500881 7.201883 13.904808 6.287126 30 C 5.906974 5.407479 6.683473 13.777980 6.194165 31 C 4.901904 4.858137 5.358666 12.559363 5.423560 32 H 2.100222 2.150303 6.357751 9.659352 1.081906 33 H 3.230202 2.148954 6.155943 12.279562 3.145742 34 H 3.254506 5.039115 1.905309 8.155646 4.395737 35 H 5.082982 6.123226 3.320565 10.940957 6.138244 36 H 6.899893 8.926161 3.349440 7.712873 8.199932 37 H 6.920565 9.125685 4.072037 5.633697 8.125405 38 H 8.104796 10.336367 5.833604 3.491000 9.146972 39 H 6.620224 8.677840 4.888206 3.492308 7.481693 40 H 5.115897 7.206728 2.520813 5.645303 6.207728 41 H 4.181388 4.545557 4.920041 10.691867 4.576074 42 H 7.112491 6.226180 8.275211 14.906218 7.111678 43 H 6.703885 6.076769 7.445128 14.691528 6.962919 44 H 3.259707 3.955398 4.079935 10.964988 4.116298 45 H 2.521041 4.186136 2.760490 9.208784 3.749574 46 H 5.635031 6.959952 2.985502 9.629246 6.663194 47 H 6.634275 7.914940 3.468629 10.540147 7.738838 48 H 6.076774 6.932281 4.175763 11.318401 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380056 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883333 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965569 2.518982 1.503247 2.479215 17 C 7.207039 4.782701 4.811568 3.912245 4.669239 18 C 6.669696 4.379743 4.263792 3.667443 4.342919 19 C 10.375037 8.959007 8.918542 8.913519 9.256434 20 C 7.386583 5.359563 5.275882 4.929713 5.473908 21 C 8.379775 6.405375 6.522728 6.142183 6.763158 22 C 9.259318 7.483818 7.588290 7.339739 7.878723 23 C 9.257261 7.670898 7.619827 7.537241 7.927628 24 C 8.368448 6.824720 6.587685 6.593358 6.867909 25 C 7.390764 5.626455 5.332552 5.231806 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724544 3.582691 2.532715 3.619720 3.661284 28 C 4.385762 4.722856 3.806967 4.766732 4.653829 29 C 4.687428 5.082012 4.350900 5.121834 5.092991 30 C 4.351267 4.392920 3.848365 4.420314 4.634083 31 C 3.660245 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211506 6.628395 7.627681 33 H 1.081162 2.855834 3.585852 4.860540 5.904533 34 H 4.398158 2.662017 1.921868 2.469773 3.061720 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125492 5.740517 5.870852 4.948534 5.668837 37 H 8.625460 6.561881 6.816768 6.309110 7.040279 38 H 10.098956 8.346819 8.551139 8.270991 8.856982 39 H 8.615669 7.279893 6.927885 7.069099 7.210629 40 H 6.837759 5.136415 4.613936 4.607231 4.787282 41 H 4.019431 3.824103 2.724671 3.859929 3.813247 42 H 5.519602 6.130019 5.434767 6.172652 6.057064 43 H 4.996351 5.073721 4.697679 5.095525 5.347244 44 H 2.718739 1.091196 2.188471 2.810003 4.220994 45 H 3.299558 1.091388 2.176343 2.732619 4.175844 46 H 6.069159 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719448 3.025698 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772229 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541159 4.942221 3.762451 2.451143 2.423824 25 C 4.158088 3.762408 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755624 27 C 4.868212 7.229870 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214727 7.958901 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479755 7.760381 32 H 6.768700 7.947572 7.061820 8.905536 7.158319 33 H 5.721197 7.616158 7.214118 11.288140 8.079305 34 H 2.422901 4.170344 3.155135 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796727 5.699575 36 H 3.489508 1.080635 2.215255 6.603777 2.939273 37 H 4.825925 2.737530 2.728300 4.581524 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183359 5.881624 4.632053 2.674491 3.407310 40 H 3.779866 4.033613 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264538 9.746001 6.892770 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776848 8.662130 13.614707 9.866077 44 H 3.376583 5.133026 5.001296 9.872364 6.121696 45 H 2.554310 3.921062 3.532128 8.118767 4.475664 46 H 2.763849 4.791628 4.182426 8.565471 5.078071 47 H 2.689319 4.480374 4.393034 9.430290 5.579062 48 H 3.434345 5.703682 5.399192 10.233750 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029850 9.069994 9.021702 7.912349 6.702387 27 C 8.693035 9.599569 9.351457 8.128488 7.044650 28 C 10.075792 10.982461 10.709932 9.465124 8.405896 29 C 10.838903 11.845222 11.698922 10.508761 9.368179 30 C 10.323011 11.429362 11.445985 10.350495 9.120787 31 C 8.969688 10.099958 10.178104 9.135049 7.873460 32 H 7.941611 8.390485 8.112784 7.341052 6.832599 33 H 9.098840 10.063521 10.119925 9.215082 8.157204 34 H 5.100706 5.995092 5.839869 4.721994 3.527760 35 H 6.800802 8.069978 8.397398 7.540824 6.166303 36 H 2.928277 4.248909 5.272157 5.287110 4.290832 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243792 9.035671 8.656314 7.381275 6.398765 42 H 11.916184 12.911448 12.736224 11.525481 10.406904 43 H 11.054675 12.213228 12.312799 11.263150 10.000801 44 H 7.088519 8.245605 8.554954 7.776863 6.541023 45 H 5.419307 6.517942 6.812211 6.091249 4.901667 46 H 6.433150 7.420166 7.299490 6.144463 4.914608 47 H 6.774078 7.930463 8.086533 7.124216 5.812746 48 H 7.825950 8.928226 8.927641 7.816065 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616419 5.599625 6.417014 7.180013 7.193858 33 H 3.148705 3.672833 4.081442 4.071328 3.593893 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294806 8.306130 9.593837 10.024558 9.210675 37 H 8.335384 9.139816 10.509621 11.159126 10.518776 38 H 10.049416 10.624566 12.009675 12.843063 12.381095 39 H 8.133781 8.164798 9.447017 10.583107 10.566913 40 H 5.881144 6.106786 7.445560 8.456897 8.301521 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486535 5.711444 6.135411 5.431570 46 H 3.321364 3.651429 4.732404 5.437925 5.220940 47 H 4.003988 4.723032 5.635116 5.956179 5.402027 48 H 2.662832 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461395 0.000000 33 H 3.094383 4.161930 0.000000 34 H 4.431121 5.027103 4.973606 0.000000 35 H 2.829545 7.117576 4.765974 3.474297 0.000000 36 H 7.850983 8.752868 8.539070 5.212963 5.205185 37 H 9.142014 8.404825 9.278372 5.630765 6.814909 38 H 11.035618 9.150802 10.906238 7.019732 8.938903 39 H 9.428991 7.387161 9.488325 5.010012 8.078556 40 H 7.113626 6.460459 7.566502 2.739801 5.624302 41 H 3.368901 5.262056 4.237049 3.170741 4.520414 42 H 3.389606 7.959827 4.838299 6.929723 6.060564 43 H 2.135761 7.983210 4.096212 6.552580 4.572749 44 H 2.806688 5.154059 2.676422 3.641913 2.556706 45 H 4.104506 4.599344 3.786182 2.555167 3.024888 46 H 4.246018 7.406211 6.245685 2.639174 3.062187 47 H 4.424281 8.587438 6.821970 3.870537 2.512197 48 H 3.062406 7.870330 5.725504 3.736734 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305416 0.000000 38 H 4.707901 2.456626 0.000000 39 H 6.301683 4.959123 4.305556 0.000000 40 H 4.763517 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801428 10.082436 7.315654 5.415763 42 H 11.087560 12.242251 13.914596 11.558300 9.475460 43 H 9.723635 11.167259 13.133739 11.531776 9.223258 44 H 6.023671 7.103588 9.054933 8.290249 6.096511 45 H 4.826186 5.525991 7.338628 6.660573 4.587176 46 H 5.803033 6.868180 8.444831 6.372294 4.036964 47 H 5.371082 6.958199 8.858604 7.544209 5.157727 48 H 6.700418 8.105695 9.917319 8.081541 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490505 6.393066 6.056206 4.762103 4.404146 47 H 4.891492 6.870118 5.981904 4.903615 4.822736 48 H 3.550659 5.128920 4.541797 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564092552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000014 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1614 1396. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 0.000000662 0.000000229 2 9 0.000000309 0.000001081 0.000000651 3 9 -0.000000341 0.000000476 -0.000000071 4 8 -0.000000158 -0.000000016 -0.000000090 5 7 0.000000631 -0.000000178 0.000000410 6 7 0.000000652 -0.000000521 0.000000207 7 7 0.000001003 -0.000000409 0.000000511 8 7 -0.000000328 0.000000108 -0.000000241 9 7 -0.000000517 -0.000002032 -0.000001197 10 6 0.000000844 -0.000000729 0.000000300 11 6 0.000000884 -0.000000091 0.000000628 12 6 0.000000463 0.000000127 0.000000423 13 6 0.000000035 0.000000359 0.000000119 14 6 -0.000000152 0.000000663 0.000000171 15 6 -0.000000565 0.000000763 -0.000000101 16 6 0.000000068 0.000000306 0.000000115 17 6 -0.000000100 0.000000205 0.000000104 18 6 -0.000000131 -0.000000131 -0.000000225 19 6 -0.000000216 -0.000001841 -0.000000801 20 6 -0.000000189 -0.000000533 -0.000000306 21 6 -0.000000069 -0.000000718 -0.000000333 22 6 -0.000000206 -0.000001076 -0.000000549 23 6 -0.000000417 -0.000001284 -0.000000804 24 6 -0.000000459 -0.000001137 -0.000000844 25 6 -0.000000376 -0.000000751 -0.000000586 26 6 0.000000025 0.000000565 0.000000187 27 6 -0.000000235 0.000000447 0.000000102 28 6 -0.000000144 0.000000567 0.000000169 29 6 -0.000000062 0.000000995 0.000000320 30 6 0.000000089 0.000001137 0.000000550 31 6 0.000000250 0.000000868 0.000000535 32 1 0.000000916 -0.000001044 0.000000227 33 1 0.000000831 0.000000241 0.000000660 34 1 -0.000000175 -0.000000087 -0.000000165 35 1 -0.000000013 0.000000886 0.000000346 36 1 -0.000000019 0.000000164 0.000000081 37 1 0.000000061 -0.000000546 -0.000000178 38 1 -0.000000036 -0.000001258 -0.000000526 39 1 -0.000000584 -0.000001333 -0.000000933 40 1 -0.000000497 -0.000000614 -0.000000572 41 1 -0.000000269 0.000000151 -0.000000152 42 1 -0.000000063 0.000001138 0.000000386 43 1 0.000000230 0.000001418 0.000000722 44 1 0.000000628 0.000000450 0.000000571 45 1 0.000000480 0.000000024 0.000000342 46 1 -0.000000732 0.000000548 -0.000000290 47 1 -0.000000711 0.000000996 -0.000000099 48 1 -0.000000599 0.000000983 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000035 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 59 DE= 5.82D-11 DEPred=-4.06D-12 R=-1.43D+01 Trust test=-1.43D+01 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00293 0.00322 0.00414 0.00585 Eigenvalues --- 0.00801 0.00963 0.01142 0.01395 0.01634 Eigenvalues --- 0.01805 0.01919 0.02044 0.02077 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02192 Eigenvalues --- 0.02199 0.02211 0.02220 0.02232 0.02237 Eigenvalues --- 0.02245 0.02262 0.02272 0.02296 0.02421 Eigenvalues --- 0.02496 0.02513 0.03255 0.04647 0.04678 Eigenvalues --- 0.04949 0.05164 0.05462 0.05555 0.05594 Eigenvalues --- 0.05810 0.05961 0.06730 0.06905 0.07251 Eigenvalues --- 0.07448 0.08572 0.08607 0.09817 0.12746 Eigenvalues --- 0.15040 0.15592 0.15774 0.15844 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16078 0.16179 0.16812 0.18296 Eigenvalues --- 0.18995 0.19396 0.20802 0.22028 0.22181 Eigenvalues --- 0.22399 0.22933 0.23275 0.23388 0.23980 Eigenvalues --- 0.24392 0.24628 0.24803 0.24930 0.25007 Eigenvalues --- 0.25127 0.25305 0.25809 0.26032 0.27136 Eigenvalues --- 0.27759 0.29522 0.29811 0.30770 0.31473 Eigenvalues --- 0.32884 0.33741 0.34457 0.34507 0.34556 Eigenvalues --- 0.34680 0.34699 0.34818 0.35334 0.35417 Eigenvalues --- 0.35420 0.35473 0.35491 0.35494 0.35640 Eigenvalues --- 0.35774 0.35939 0.35974 0.36584 0.36897 Eigenvalues --- 0.40259 0.40435 0.41085 0.41978 0.42449 Eigenvalues --- 0.43019 0.44465 0.45520 0.46025 0.46718 Eigenvalues --- 0.46867 0.46962 0.47589 0.47779 0.48105 Eigenvalues --- 0.48426 0.49030 0.49380 0.51235 0.52092 Eigenvalues --- 0.52623 0.54046 0.54431 0.56550 0.59637 Eigenvalues --- 0.63116 0.68242 1.26454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.89142958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74283566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 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R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 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2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.323323D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976767 6.695605 2 9 0 -1.994335 10.815290 2.800155 3 9 0 2.387442 9.359506 -0.035670 4 8 0 1.081010 8.426314 4.480078 5 7 0 1.111714 11.204400 5.090341 6 7 0 2.122919 10.931884 5.939919 7 7 0 2.690427 12.624098 4.552353 8 7 0 -0.489787 7.380848 6.490492 9 7 0 3.765613 4.212160 11.970142 10 6 0 3.042690 11.808012 5.577971 11 6 0 1.467057 12.210285 4.272046 12 6 0 -0.110327 10.433978 5.116345 13 6 0 -0.055211 9.193692 4.184461 14 6 0 -1.352945 8.342991 4.379186 15 6 0 -1.366343 7.119115 3.456263 16 6 0 -1.476122 7.894302 5.808611 17 6 0 -2.183967 7.277389 8.050638 18 6 0 -0.864726 7.031739 7.769229 19 6 0 2.980437 4.692216 11.259917 20 6 0 0.122834 6.437034 8.679358 21 6 0 -0.115408 6.360092 10.059240 22 6 0 0.815454 5.786410 10.908635 23 6 0 2.015153 5.281913 10.387157 24 6 0 2.268651 5.359953 9.011453 25 6 0 1.327997 5.933000 8.170794 26 6 0 0.069229 9.646551 2.735065 27 6 0 1.185631 9.289129 1.978595 28 6 0 1.300307 9.719490 0.666066 29 6 0 0.336652 10.505355 0.054532 30 6 0 -0.781840 10.868894 0.796893 31 6 0 -0.894626 10.438569 2.108510 32 1 0 4.000339 11.863043 6.078370 33 1 0 0.811836 12.606952 3.508991 34 1 0 0.897435 7.979334 5.329614 35 1 0 -2.211481 8.977549 4.142627 36 1 0 -2.733956 7.070072 8.957447 37 1 0 -1.029291 6.766730 10.479636 38 1 0 0.623723 5.733864 11.974876 39 1 0 3.197003 4.969301 8.608649 40 1 0 1.518823 5.987095 7.104857 41 1 0 1.958426 8.674994 2.423766 42 1 0 0.460291 10.822963 -0.974650 43 1 0 -1.568520 11.481830 0.370997 44 1 0 -0.941637 11.084351 4.839490 45 1 0 -0.251111 10.109711 6.148895 46 1 0 -0.485581 6.498866 3.638254 47 1 0 -2.260917 6.517499 3.635836 48 1 0 -1.365830 7.427480 2.407929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916600 0.000000 3 F 8.710066 5.418595 0.000000 4 O 4.634302 4.241120 4.792660 0.000000 5 N 5.441503 3.878646 5.595275 2.844491 0.000000 6 N 5.931740 5.179140 6.184660 3.081330 1.348549 7 N 7.626882 5.318738 5.639088 4.496314 2.190276 8 N 2.553697 5.260955 7.401643 2.757203 4.375475 9 N 9.342770 12.683335 13.135221 9.003735 10.162001 10 C 7.212060 5.837241 6.159342 4.060719 2.081057 11 C 6.590520 4.011696 5.246948 3.809298 1.344500 12 C 4.083897 3.009921 5.825513 2.419677 1.444856 13 C 4.031213 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002829 5.874926 2.437470 3.842908 15 C 3.712545 3.806121 5.594984 2.957448 5.049804 16 C 1.734592 4.225107 7.157484 2.930352 4.262576 17 C 1.713029 6.334057 9.519526 4.972827 5.919990 18 C 2.540625 6.346887 8.769923 4.068076 5.337964 19 C 8.183118 11.567539 12.236238 7.969788 9.163205 20 C 3.979654 7.629977 9.466836 4.744395 6.048694 21 C 4.695208 8.722011 10.824415 6.068586 7.047206 22 C 6.069209 9.946456 11.619637 6.954563 7.955811 23 C 6.759193 10.210625 11.198245 6.756735 7.996769 24 C 6.292589 9.301289 9.892470 5.598787 7.132404 25 C 4.977815 7.982382 8.955971 4.460830 6.109307 26 C 5.260943 2.372442 3.624014 2.357488 3.010148 27 C 6.418412 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670624 29 C 7.835507 3.614969 2.350925 4.945901 5.142836 30 C 6.922657 2.342237 3.607737 4.796067 4.704445 31 C 5.602344 1.352646 4.066184 3.684650 3.674673 32 H 7.999564 6.912351 6.800781 4.784154 3.123167 33 H 6.771542 3.403982 5.058958 4.300372 2.134888 34 H 4.096393 4.775264 5.736834 0.977344 3.241022 35 H 2.843639 2.286193 6.225284 3.355329 4.111040 36 H 2.447688 7.244719 10.599358 6.036572 6.843710 37 H 4.419060 8.734791 11.356417 6.572845 7.302144 38 H 6.765843 10.809747 12.669223 7.976867 8.806914 39 H 7.118191 9.739825 9.729005 5.785625 7.456768 40 H 4.922034 7.360993 7.944481 3.609839 5.607521 41 H 6.555248 4.510749 2.588713 2.249471 3.771663 42 H 8.869204 4.502709 2.595631 5.990265 6.111788 43 H 7.364433 2.554682 4.507690 5.765478 5.434412 44 H 4.146588 2.310726 6.150207 3.359381 2.072097 45 H 3.494394 3.840668 6.765620 2.719067 2.043568 46 H 4.204354 4.648684 5.471310 2.622581 5.177061 47 H 3.462177 4.386392 6.569946 3.940151 5.954600 48 H 4.608862 3.467869 4.877597 3.358347 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442884 6.431315 0.000000 9 N 9.176967 11.266779 7.627292 0.000000 10 C 1.320828 1.357194 5.736800 9.953866 0.000000 11 C 2.201424 1.321532 5.663410 11.336404 2.085638 12 C 2.431784 3.599852 3.369551 10.035361 3.470243 13 C 3.293508 4.409258 2.965306 10.001559 4.286435 14 C 4.606504 5.891240 2.475555 10.044203 5.724077 15 C 5.734169 6.925577 3.169132 10.357292 6.776944 16 C 4.711395 6.427230 1.304397 8.888105 5.982473 17 C 6.029903 8.036480 2.305430 7.756007 7.345650 18 C 5.242473 7.366266 1.377543 6.858406 6.548458 19 C 8.244463 10.391836 6.482176 1.162487 9.106204 20 C 5.631033 7.867938 2.461142 5.389728 6.855039 21 C 6.548297 8.799789 3.730692 4.829853 7.728855 22 C 7.271416 9.522174 4.875025 3.508347 8.344834 23 C 7.191085 9.402585 5.085691 2.591201 8.171541 24 C 6.364116 8.534006 4.248322 3.508870 7.346115 25 C 5.531505 7.727880 2.867755 4.830974 6.646704 26 C 4.017563 4.363370 4.421441 11.335012 4.647095 27 C 4.389675 4.473328 5.177430 11.500563 4.769586 28 C 5.473584 5.047020 6.526685 12.813686 5.614680 29 C 6.165263 5.500884 7.201884 13.904814 6.287125 30 C 5.906971 5.407482 6.683474 13.777987 6.194165 31 C 4.901902 4.858139 5.358668 12.559371 5.423559 32 H 2.100222 2.150303 6.357763 9.659404 1.081906 33 H 3.230202 2.148954 6.155951 12.279593 3.145742 34 H 3.254511 5.039126 1.905310 8.155652 4.395746 35 H 5.082982 6.123226 3.320566 10.940959 6.138245 36 H 6.899877 8.926141 3.349440 7.712872 8.199914 37 H 6.920546 9.125663 4.072036 5.633697 8.125385 38 H 8.104795 10.336365 5.833604 3.491000 9.146971 39 H 6.620285 8.677907 4.888207 3.492308 7.481764 40 H 5.115951 7.206785 2.520814 5.645304 6.207788 41 H 4.181381 4.545562 4.920043 10.691871 4.576073 42 H 7.112486 6.226183 8.275212 14.906223 7.111676 43 H 6.703884 6.076771 7.445129 14.691536 6.962918 44 H 3.259707 3.955396 4.079940 10.965008 4.116297 45 H 2.521043 4.186136 2.760498 9.208806 3.749574 46 H 5.635032 6.959962 2.985493 9.629228 6.663200 47 H 6.634276 7.914945 3.468622 10.540129 7.738841 48 H 6.076773 6.932287 4.175757 11.318388 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965566 2.518981 1.503247 2.479215 17 C 7.207024 4.782689 4.811564 3.912246 4.669244 18 C 6.669696 4.379742 4.263791 3.667442 4.342917 19 C 10.375068 8.959025 8.918549 8.913519 9.256422 20 C 7.386593 5.359569 5.275885 4.929713 5.473901 21 C 8.379772 6.405372 6.522725 6.142182 6.763155 22 C 9.259324 7.483821 7.588290 7.339738 7.878717 23 C 9.257286 7.670913 7.619833 7.537241 7.927617 24 C 8.368488 6.824744 6.587696 6.593358 6.867894 25 C 7.390798 5.626477 5.332563 5.231806 5.558160 26 C 3.299843 2.514513 1.523586 2.534755 2.994816 27 C 3.724550 3.582689 2.532715 3.619721 3.661288 28 C 4.385767 4.722855 3.806966 4.766734 4.653833 29 C 4.687433 5.082011 4.350900 5.121835 5.092994 30 C 4.351270 4.392920 3.848364 4.420313 4.634084 31 C 3.660248 3.108411 2.562013 3.123695 3.613547 32 H 3.130640 4.457050 5.211508 6.628397 7.627684 33 H 1.081162 2.855834 3.585857 4.860543 5.904540 34 H 4.398167 2.662020 1.921868 2.469771 3.061716 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125472 5.740502 5.870846 4.948534 5.668845 37 H 8.625440 6.561866 6.816759 6.309108 7.040280 38 H 10.098953 8.346817 8.551136 8.270990 8.856978 39 H 8.615724 7.279926 6.927901 7.069100 7.210611 40 H 6.837807 5.136447 4.613953 4.607232 4.787263 41 H 4.019437 3.824101 2.724671 3.859932 3.813253 42 H 5.519606 6.130019 5.434766 6.172652 6.057067 43 H 4.996354 5.073721 4.697679 5.095524 5.347244 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732619 4.175843 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719448 3.025699 2.501347 3.715870 1.402411 22 C 5.975346 4.403145 3.772230 2.451083 2.423368 23 C 6.322709 5.203254 4.267217 1.428715 2.798528 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240604 5.749115 10.280743 6.755626 27 C 4.868213 7.229869 6.544556 10.511702 7.359633 28 C 6.122551 8.522671 7.897233 11.845927 8.739210 29 C 6.573673 8.983930 8.545518 12.897397 9.538583 30 C 5.869203 8.214724 7.958901 12.719314 9.088073 31 C 4.527934 6.853054 6.606900 11.479762 7.760383 32 H 6.768700 7.947560 7.061824 8.905582 7.158335 33 H 5.721195 7.616143 7.214117 11.288168 8.079313 34 H 2.422899 4.170340 3.155134 7.093133 3.768219 35 H 2.118887 4.261907 4.330377 9.796729 5.699576 36 H 3.489509 1.080635 2.215255 6.603776 2.939272 37 H 4.825924 2.737532 2.728300 4.581524 2.162659 38 H 6.862919 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881623 4.632053 2.674491 3.407310 40 H 3.779866 4.033611 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746004 6.892771 42 H 7.638022 10.050821 9.622082 13.914806 10.608963 43 H 6.515102 8.776844 8.662129 13.614714 9.866078 44 H 3.376579 5.133012 5.001295 9.872382 6.121702 45 H 2.554307 3.921047 3.532127 8.118787 4.475671 46 H 2.763849 4.791633 4.182423 8.565455 5.078062 47 H 2.689320 4.480384 4.393032 9.430274 5.579055 48 H 3.434345 5.703687 5.399190 10.233738 6.521343 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029847 9.069993 9.021707 7.912359 6.702396 27 C 8.693031 9.599567 9.351460 8.128496 7.044658 28 C 10.075789 10.982459 10.709934 9.465132 8.405903 29 C 10.838900 11.845220 11.698926 10.508769 9.368186 30 C 10.323009 11.429362 11.445990 10.350503 9.120794 31 C 8.969686 10.099958 10.178110 9.135058 7.873468 32 H 7.941610 8.390495 8.112822 7.341110 6.832647 33 H 9.098836 10.063525 10.119947 9.215117 8.157234 34 H 5.100702 5.995090 5.839873 4.722005 3.527772 35 H 6.800802 8.069979 8.397399 7.540826 6.166305 36 H 2.928278 4.248910 5.272155 5.287107 4.290830 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243787 9.035668 8.656316 7.381284 6.398774 42 H 11.916181 12.911446 12.736227 11.525488 10.406911 43 H 11.054673 12.213228 12.312804 11.263158 10.000808 44 H 7.088517 8.245608 8.554969 7.776886 6.541043 45 H 5.419305 6.517946 6.812228 6.091276 4.901691 46 H 6.433145 7.420157 7.299475 6.144444 4.914590 47 H 6.774076 7.930458 8.086519 7.124196 5.812727 48 H 7.825946 8.928220 8.927630 7.816051 6.534584 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616418 5.599623 6.417011 7.180011 7.193857 33 H 3.148713 3.672843 4.081453 4.071338 3.593900 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039863 4.996960 5.053682 4.100610 36 H 7.294802 8.306128 9.593836 10.024555 9.210671 37 H 8.335376 9.139807 10.509613 11.159118 10.518769 38 H 10.049413 10.624561 12.009670 12.843059 12.381093 39 H 8.133795 8.164812 9.447029 10.583120 10.566926 40 H 5.881159 6.106801 7.445572 8.456908 8.301532 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135410 5.431570 46 H 3.321368 3.651436 4.732411 5.437930 5.220943 47 H 4.003990 4.723036 5.635121 5.956181 5.402028 48 H 2.662835 3.187478 3.923733 4.232049 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461394 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027112 4.973615 0.000000 35 H 2.829544 7.117576 4.765974 3.474296 0.000000 36 H 7.850978 8.752851 8.539049 5.212959 5.205184 37 H 9.142007 8.404804 9.278353 5.630756 6.814908 38 H 11.035616 9.150801 10.906234 7.019727 8.938904 39 H 9.429005 7.387242 9.488374 5.010028 8.078559 40 H 7.113638 6.460524 7.566544 2.739823 5.624304 41 H 3.368901 5.262053 4.237060 3.170741 4.520416 42 H 3.389606 7.959824 4.838308 6.929723 6.060564 43 H 2.135761 7.983209 4.096217 6.552579 4.572747 44 H 2.806688 5.154058 2.676417 3.641914 2.556704 45 H 4.104506 4.599345 3.786180 2.555169 3.024889 46 H 4.246020 7.406217 6.245695 2.639169 3.062187 47 H 4.424281 8.587441 6.821974 3.870534 2.512196 48 H 3.062407 7.870332 5.725512 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305420 0.000000 38 H 4.707902 2.456626 0.000000 39 H 6.301681 4.959124 4.305557 0.000000 40 H 4.763513 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801419 10.082430 7.315669 5.415780 42 H 11.087558 12.242244 13.914592 11.558311 9.475471 43 H 9.723630 11.167252 13.133738 11.531789 9.223268 44 H 6.023655 7.103575 9.054932 8.290280 6.096538 45 H 4.826168 5.525975 7.338626 6.660608 4.587210 46 H 5.803041 6.868179 8.444824 6.372270 4.036940 47 H 5.371094 6.958206 8.858602 7.544182 5.157700 48 H 6.700425 8.105696 9.917315 8.081523 5.697110 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477845 5.986480 4.529725 0.000000 45 H 4.562571 7.194422 6.082958 1.772368 0.000000 46 H 3.490514 6.393071 6.056208 4.762103 4.404145 47 H 4.891498 6.870121 5.981903 4.903613 4.822735 48 H 3.550665 5.128924 4.541798 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560080625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000006 0.000008 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3610 3364. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2517 512. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 0.000000589 0.000000284 2 9 0.000000342 0.000001081 0.000000649 3 9 -0.000000354 0.000000450 -0.000000049 4 8 -0.000000061 -0.000000019 -0.000000131 5 7 0.000000642 -0.000000129 0.000000419 6 7 0.000000689 -0.000000533 0.000000281 7 7 0.000000996 -0.000000470 0.000000506 8 7 -0.000000019 -0.000000079 0.000000005 9 7 -0.000000396 -0.000002086 -0.000001090 10 6 0.000000865 -0.000000728 0.000000319 11 6 0.000000781 -0.000000102 0.000000518 12 6 0.000000494 0.000000222 0.000000343 13 6 0.000000045 0.000000351 0.000000210 14 6 -0.000000177 0.000000568 0.000000091 15 6 -0.000000572 0.000000855 -0.000000048 16 6 -0.000000344 0.000000505 0.000000049 17 6 -0.000000011 0.000000168 -0.000000056 18 6 -0.000000170 -0.000000077 -0.000000059 19 6 -0.000000505 -0.000001666 -0.000001067 20 6 -0.000000222 -0.000000525 -0.000000416 21 6 -0.000000105 -0.000000702 -0.000000405 22 6 -0.000000127 -0.000001136 -0.000000525 23 6 -0.000000269 -0.000001356 -0.000000744 24 6 -0.000000439 -0.000001145 -0.000000737 25 6 -0.000000450 -0.000000725 -0.000000543 26 6 -0.000000013 0.000000558 0.000000278 27 6 -0.000000058 0.000000362 -0.000000017 28 6 -0.000000242 0.000000681 0.000000058 29 6 -0.000000019 0.000000957 0.000000406 30 6 0.000000175 0.000001118 0.000000534 31 6 0.000000009 0.000001011 0.000000395 32 1 0.000000931 -0.000001075 0.000000220 33 1 0.000000852 0.000000242 0.000000689 34 1 -0.000000143 -0.000000178 -0.000000102 35 1 -0.000000026 0.000000915 0.000000340 36 1 -0.000000014 0.000000162 0.000000010 37 1 0.000000070 -0.000000572 -0.000000171 38 1 -0.000000060 -0.000001255 -0.000000532 39 1 -0.000000600 -0.000001293 -0.000000935 40 1 -0.000000469 -0.000000597 -0.000000584 41 1 -0.000000276 0.000000106 -0.000000121 42 1 -0.000000072 0.000001125 0.000000424 43 1 0.000000256 0.000001406 0.000000742 44 1 0.000000563 0.000000440 0.000000615 45 1 0.000000483 0.000000026 0.000000354 46 1 -0.000000684 0.000000536 -0.000000272 47 1 -0.000000703 0.000001008 -0.000000093 48 1 -0.000000596 0.000001007 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000037 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= -3.59D-11 DEPred=-5.32D-12 R= 6.75D+00 Trust test= 6.75D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00295 0.00322 0.00416 0.00598 Eigenvalues --- 0.00802 0.00957 0.01137 0.01397 0.01634 Eigenvalues --- 0.01806 0.01920 0.02045 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02192 Eigenvalues --- 0.02199 0.02211 0.02220 0.02232 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02296 0.02418 Eigenvalues --- 0.02496 0.02515 0.03252 0.04643 0.04678 Eigenvalues --- 0.04928 0.05158 0.05462 0.05556 0.05594 Eigenvalues --- 0.05807 0.05953 0.06732 0.06901 0.07246 Eigenvalues --- 0.07450 0.08566 0.08610 0.09803 0.12752 Eigenvalues --- 0.15074 0.15588 0.15772 0.15837 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16017 0.16079 0.16178 0.16833 0.18253 Eigenvalues --- 0.18981 0.19404 0.20778 0.22022 0.22109 Eigenvalues --- 0.22369 0.22931 0.23277 0.23386 0.23983 Eigenvalues --- 0.24376 0.24632 0.24801 0.24934 0.25005 Eigenvalues --- 0.25127 0.25303 0.25812 0.26024 0.27151 Eigenvalues --- 0.27767 0.29526 0.29812 0.30772 0.31472 Eigenvalues --- 0.32874 0.33739 0.34455 0.34507 0.34552 Eigenvalues --- 0.34677 0.34697 0.34818 0.35334 0.35418 Eigenvalues --- 0.35420 0.35473 0.35491 0.35495 0.35645 Eigenvalues --- 0.35775 0.35943 0.35978 0.36582 0.36904 Eigenvalues --- 0.40246 0.40436 0.41066 0.41981 0.42446 Eigenvalues --- 0.43003 0.44515 0.45517 0.46000 0.46725 Eigenvalues --- 0.46852 0.46961 0.47593 0.47784 0.48105 Eigenvalues --- 0.48441 0.49021 0.49375 0.51202 0.52074 Eigenvalues --- 0.52597 0.54047 0.54423 0.56553 0.59637 Eigenvalues --- 0.63075 0.68228 1.26434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.08100797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74786583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 -0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 -0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 -0.00000 0.00000 0.00000 0.00000 2.24920 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 -0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28034 0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92360 0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 -0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D12 -3.10857 0.00000 0.00000 0.00000 0.00000 -3.10857 D13 0.04390 0.00000 0.00000 0.00000 0.00000 0.04391 D14 -1.56029 0.00000 0.00000 -0.00000 -0.00000 -1.56029 D15 2.57734 0.00000 0.00000 -0.00001 -0.00001 2.57733 D16 0.53725 -0.00000 0.00000 -0.00001 -0.00001 0.53724 D17 1.54141 -0.00000 0.00000 -0.00001 -0.00001 1.54140 D18 -0.60415 -0.00000 0.00000 -0.00001 -0.00001 -0.60416 D19 -2.64424 -0.00000 0.00000 -0.00001 -0.00001 -2.64425 D20 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D23 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D25 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13275 D26 -0.00819 0.00000 0.00000 -0.00000 -0.00000 -0.00819 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01365 0.00000 0.00000 0.00000 0.00000 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0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.652053D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976744 6.695596 2 9 0 -1.994332 10.815303 2.800162 3 9 0 2.387430 9.359498 -0.035676 4 8 0 1.081006 8.426307 4.480074 5 7 0 1.111723 11.204389 5.090345 6 7 0 2.122925 10.931868 5.939926 7 7 0 2.690450 12.624071 4.552354 8 7 0 -0.489790 7.380851 6.490492 9 7 0 3.765626 4.212200 11.970150 10 6 0 3.042704 11.807986 5.577975 11 6 0 1.467076 12.210268 4.272046 12 6 0 -0.110323 10.433975 5.116348 13 6 0 -0.055214 9.193691 4.184461 14 6 0 -1.352950 8.342994 4.379186 15 6 0 -1.366354 7.119122 3.456258 16 6 0 -1.476127 7.894299 5.808610 17 6 0 -2.183976 7.277366 8.050629 18 6 0 -0.864731 7.031732 7.769225 19 6 0 2.980446 4.692247 11.259923 20 6 0 0.122831 6.437035 8.679356 21 6 0 -0.115420 6.360074 10.059236 22 6 0 0.815445 5.786402 10.908633 23 6 0 2.015158 5.281933 10.387160 24 6 0 2.268666 5.359991 9.011459 25 6 0 1.328008 5.933028 8.170798 26 6 0 0.069225 9.646552 2.735066 27 6 0 1.185623 9.289125 1.978592 28 6 0 1.300299 9.719488 0.666064 29 6 0 0.336647 10.505360 0.054533 30 6 0 -0.781841 10.868905 0.796898 31 6 0 -0.894627 10.438577 2.108514 32 1 0 4.000353 11.863010 6.078376 33 1 0 0.811861 12.606937 3.508988 34 1 0 0.897432 7.979329 5.329611 35 1 0 -2.211485 8.977557 4.142631 36 1 0 -2.733968 7.070039 8.957434 37 1 0 -1.029314 6.766692 10.479628 38 1 0 0.623706 5.733842 11.974872 39 1 0 3.197029 4.969360 8.608659 40 1 0 1.518842 5.987136 7.104863 41 1 0 1.958416 8.674983 2.423760 42 1 0 0.460285 10.822970 -0.974647 43 1 0 -1.568518 11.481846 0.371005 44 1 0 -0.941629 11.084353 4.839495 45 1 0 -0.251108 10.109706 6.148897 46 1 0 -0.485594 6.498870 3.638245 47 1 0 -2.260929 6.517508 3.635831 48 1 0 -1.365843 7.427491 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792659 0.000000 5 N 5.441522 3.878647 5.595278 2.844488 0.000000 6 N 5.931756 5.179141 6.184669 3.081330 1.348549 7 N 7.626902 5.318740 5.639084 4.496304 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375465 9 N 9.342771 12.683326 13.135218 9.003728 10.161969 10 C 7.212077 5.837242 6.159347 4.060714 2.081057 11 C 6.590541 4.011697 5.246942 3.809289 1.344500 12 C 4.083916 3.009920 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712534 3.806122 5.594978 2.957448 5.049803 16 C 1.734592 4.225110 7.157482 2.930353 4.262578 17 C 1.713029 6.334064 9.519525 4.972830 5.920002 18 C 2.540625 6.346889 8.769922 4.068077 5.337962 19 C 8.183119 11.567531 12.236235 7.969782 9.163177 20 C 3.979654 7.629975 9.466835 4.744394 6.048683 21 C 4.695207 8.722013 10.824419 6.068591 7.047208 22 C 6.069208 9.946455 11.619640 6.954566 7.955805 23 C 6.759193 10.210618 11.198242 6.756730 7.996745 24 C 6.292590 9.301279 9.892462 5.598775 7.132366 25 C 4.977816 7.982373 8.955964 4.460818 6.109273 26 C 5.260948 2.372442 3.624015 2.357488 3.010149 27 C 6.418414 3.621645 2.346607 2.648171 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670627 29 C 7.835510 3.614970 2.350925 4.945901 5.142838 30 C 6.922662 2.342237 3.607737 4.796067 4.704447 31 C 5.602351 1.352646 4.066185 3.684650 3.674674 32 H 7.999579 6.912353 6.800788 4.784149 3.123167 33 H 6.771565 3.403984 5.058944 4.300362 2.134888 34 H 4.096397 4.775265 5.736834 0.977344 3.241016 35 H 2.843642 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036576 6.843725 37 H 4.419059 8.734799 11.356426 6.572855 7.302162 38 H 6.765842 10.809749 12.669229 7.976872 8.806915 39 H 7.118192 9.739810 9.728992 5.785607 7.456716 40 H 4.922036 7.360980 7.944468 3.609817 5.607473 41 H 6.555248 4.510749 2.588713 2.249470 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111790 43 H 7.364440 2.554682 4.507690 5.765478 5.434413 44 H 4.146610 2.310725 6.150208 3.359381 2.072098 45 H 3.494414 3.840667 6.765621 2.719067 2.043568 46 H 4.204344 4.648684 5.471302 2.622580 5.177058 47 H 3.462160 4.386395 6.569940 3.940151 5.954600 48 H 4.608852 3.467869 4.877591 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442872 6.431302 0.000000 9 N 9.176928 11.266733 7.627291 0.000000 10 C 1.320828 1.357194 5.736787 9.953817 0.000000 11 C 2.201424 1.321532 5.663399 11.336367 2.085638 12 C 2.431783 3.599852 3.369545 10.035341 3.470243 13 C 3.293509 4.409254 2.965303 10.001551 4.286434 14 C 4.606504 5.891238 2.475556 10.044203 5.724075 15 C 5.734169 6.925571 3.169139 10.357305 6.776940 16 C 4.711395 6.427229 1.304398 8.888105 5.982472 17 C 6.029912 8.036492 2.305430 7.756008 7.345660 18 C 5.242469 7.366262 1.377543 6.858406 6.548452 19 C 8.244427 10.391795 6.482176 1.162487 9.106160 20 C 5.631018 7.867923 2.461142 5.389728 6.855022 21 C 6.548297 8.799790 3.730693 4.829853 7.728854 22 C 7.271407 9.522165 4.875026 3.508347 8.344822 23 C 7.191054 9.402551 5.085690 2.591201 8.171504 24 C 6.364068 8.533954 4.248321 3.508869 7.346059 25 C 5.531463 7.727835 2.867753 4.830974 6.646657 26 C 4.017567 4.363367 4.421439 11.335005 4.647096 27 C 4.389682 4.473323 5.177428 11.500557 4.769588 28 C 5.473591 5.047016 6.526683 12.813681 5.614684 29 C 6.165269 5.500883 7.201883 13.904808 6.287129 30 C 5.906976 5.407482 6.683473 13.777980 6.194168 31 C 4.901905 4.858139 5.358666 12.559362 5.423562 32 H 2.100222 2.150303 6.357749 9.659347 1.081906 33 H 3.230202 2.148954 6.155942 12.279560 3.145742 34 H 3.254505 5.039114 1.905309 8.155646 4.395736 35 H 5.082982 6.123226 3.320565 10.940957 6.138245 36 H 6.899890 8.926159 3.349440 7.712874 8.199929 37 H 6.920563 9.125684 4.072038 5.633697 8.125404 38 H 8.104795 10.336365 5.833604 3.491000 9.146970 39 H 6.620221 8.677835 4.888205 3.492308 7.481688 40 H 5.115893 7.206724 2.520813 5.645303 6.207724 41 H 4.181389 4.545556 4.920041 10.691866 4.576075 42 H 7.112493 6.226182 8.275211 14.906218 7.111681 43 H 6.703887 6.076772 7.445128 14.691528 6.962921 44 H 3.259707 3.955398 4.079936 10.964989 4.116298 45 H 2.521041 4.186136 2.760490 9.208785 3.749573 46 H 5.635031 6.959952 2.985502 9.629246 6.663194 47 H 6.634275 7.914940 3.468629 10.540147 7.738838 48 H 6.076774 6.932282 4.175762 11.318401 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207038 4.782701 4.811568 3.912245 4.669239 18 C 6.669695 4.379743 4.263792 3.667443 4.342919 19 C 10.375035 8.959007 8.918542 8.913519 9.256434 20 C 7.386582 5.359563 5.275882 4.929713 5.473907 21 C 8.379775 6.405375 6.522728 6.142183 6.763157 22 C 9.259317 7.483819 7.588290 7.339739 7.878723 23 C 9.257259 7.670898 7.619827 7.537241 7.927628 24 C 8.368445 6.824719 6.587684 6.593358 6.867909 25 C 7.390761 5.626454 5.332552 5.231806 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724544 3.582691 2.532715 3.619720 3.661284 28 C 4.385762 4.722856 3.806967 4.766733 4.653829 29 C 4.687429 5.082012 4.350900 5.121834 5.092991 30 C 4.351268 4.392920 3.848365 4.420314 4.634082 31 C 3.660246 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211507 6.628395 7.627681 33 H 1.081162 2.855834 3.585851 4.860541 5.904533 34 H 4.398157 2.662018 1.921868 2.469773 3.061720 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125491 5.740517 5.870852 4.948534 5.668837 37 H 8.625461 6.561882 6.816768 6.309110 7.040279 38 H 10.098955 8.346820 8.551140 8.270991 8.856982 39 H 8.615665 7.279892 6.927884 7.069099 7.210629 40 H 6.837756 5.136414 4.613935 4.607231 4.787282 41 H 4.019430 3.824103 2.724671 3.859929 3.813247 42 H 5.519603 6.130019 5.434767 6.172652 6.057064 43 H 4.996354 5.073721 4.697679 5.095525 5.347244 44 H 2.718740 1.091196 2.188471 2.810003 4.220994 45 H 3.299558 1.091388 2.176342 2.732619 4.175844 46 H 6.069159 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719448 3.025698 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203255 4.267217 1.428714 2.798528 24 C 5.541159 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762408 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755624 27 C 4.868212 7.229870 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897391 9.538582 30 C 5.869204 8.214727 7.958901 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479755 7.760381 32 H 6.768698 7.947568 7.061817 8.905531 7.158315 33 H 5.721198 7.616158 7.214118 11.288138 8.079304 34 H 2.422901 4.170344 3.155135 7.093127 3.768218 35 H 2.118887 4.261908 4.330377 9.796727 5.699575 36 H 3.489508 1.080635 2.215255 6.603777 2.939273 37 H 4.825925 2.737530 2.728300 4.581524 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183359 5.881624 4.632053 2.674491 3.407310 40 H 3.779866 4.033613 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776848 8.662130 13.614707 9.866077 44 H 3.376583 5.133026 5.001297 9.872365 6.121697 45 H 2.554310 3.921061 3.532128 8.118768 4.475664 46 H 2.763849 4.791628 4.182426 8.565471 5.078071 47 H 2.689319 4.480374 4.393034 9.430290 5.579062 48 H 3.434345 5.703682 5.399192 10.233750 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029850 9.069994 9.021702 7.912349 6.702386 27 C 8.693035 9.599569 9.351456 8.128487 7.044649 28 C 10.075792 10.982461 10.709931 9.465123 8.405895 29 C 10.838903 11.845222 11.698921 10.508760 9.368179 30 C 10.323011 11.429362 11.445985 10.350494 9.120786 31 C 8.969689 10.099958 10.178104 9.135048 7.873459 32 H 7.941608 8.390481 8.112780 7.341047 6.832595 33 H 9.098840 10.063520 10.119924 9.215080 8.157202 34 H 5.100706 5.995092 5.839868 4.721993 3.527760 35 H 6.800802 8.069978 8.397398 7.540824 6.166303 36 H 2.928277 4.248909 5.272157 5.287110 4.290832 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243791 9.035671 8.656313 7.381274 6.398764 42 H 11.916184 12.911448 12.736223 11.525480 10.406904 43 H 11.054675 12.213228 12.312799 11.263149 10.000801 44 H 7.088520 8.245606 8.554955 7.776863 6.541023 45 H 5.419308 6.517943 6.812212 6.091249 4.901667 46 H 6.433150 7.420165 7.299490 6.144463 4.914608 47 H 6.774077 7.930463 8.086533 7.124216 5.812746 48 H 7.825949 8.928226 8.927641 7.816065 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616420 5.599627 6.417017 7.180016 7.193861 33 H 3.148704 3.672831 4.081440 4.071328 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294806 8.306129 9.593837 10.024558 9.210675 37 H 8.335385 9.139816 10.509622 11.159126 10.518776 38 H 10.049416 10.624566 12.009675 12.843063 12.381096 39 H 8.133780 8.164797 9.447016 10.583106 10.566912 40 H 5.881143 6.106785 7.445559 8.456895 8.301520 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431570 46 H 3.321364 3.651429 4.732404 5.437925 5.220940 47 H 4.003988 4.723032 5.635116 5.956179 5.402027 48 H 2.662832 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461397 0.000000 33 H 3.094384 4.161931 0.000000 34 H 4.431121 5.027102 4.973605 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850983 8.752864 8.539070 5.212962 5.205185 37 H 9.142015 8.404822 9.278374 5.630765 6.814909 38 H 11.035619 9.150798 10.906238 7.019732 8.938903 39 H 9.428990 7.387155 9.488321 5.010011 8.078556 40 H 7.113625 6.460454 7.566499 2.739800 5.624302 41 H 3.368901 5.262057 4.237047 3.170740 4.520414 42 H 3.389606 7.959830 4.838298 6.929723 6.060564 43 H 2.135761 7.983213 4.096214 6.552580 4.572749 44 H 2.806688 5.154059 2.676422 3.641913 2.556706 45 H 4.104506 4.599344 3.786183 2.555167 3.024888 46 H 4.246018 7.406211 6.245685 2.639174 3.062187 47 H 4.424281 8.587437 6.821970 3.870537 2.512197 48 H 3.062406 7.870330 5.725504 3.736734 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305415 0.000000 38 H 4.707901 2.456625 0.000000 39 H 6.301684 4.959123 4.305557 0.000000 40 H 4.763517 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801428 10.082436 7.315653 5.415762 42 H 11.087560 12.242252 13.914596 11.558298 9.475459 43 H 9.723635 11.167259 13.133740 11.531775 9.223257 44 H 6.023672 7.103590 9.054935 8.290249 6.096510 45 H 4.826185 5.525992 7.338629 6.660573 4.587176 46 H 5.803034 6.868180 8.444831 6.372294 4.036964 47 H 5.371082 6.958199 8.858604 7.544209 5.157727 48 H 6.700419 8.105695 9.917319 8.081540 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490505 6.393066 6.056206 4.762103 4.404145 47 H 4.891492 6.870118 5.981904 4.903615 4.822735 48 H 3.550660 5.128920 4.541797 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564462337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000005 -0.000008 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 0.000000653 0.000000187 2 9 0.000000318 0.000001078 0.000000648 3 9 -0.000000329 0.000000474 -0.000000085 4 8 -0.000000174 -0.000000020 -0.000000099 5 7 0.000000624 -0.000000067 0.000000313 6 7 0.000000728 -0.000000596 0.000000336 7 7 0.000000870 -0.000000463 0.000000489 8 7 -0.000000364 0.000000170 -0.000000326 9 7 -0.000000467 -0.000002063 -0.000001150 10 6 0.000000863 -0.000000707 0.000000270 11 6 0.000000924 -0.000000003 0.000000579 12 6 0.000000409 0.000000068 0.000000419 13 6 0.000000035 0.000000350 0.000000090 14 6 -0.000000156 0.000000649 0.000000222 15 6 -0.000000562 0.000000765 -0.000000100 16 6 0.000000044 0.000000346 0.000000059 17 6 -0.000000140 0.000000230 0.000000098 18 6 -0.000000132 -0.000000182 -0.000000140 19 6 -0.000000455 -0.000001697 -0.000001019 20 6 -0.000000182 -0.000000528 -0.000000308 21 6 -0.000000058 -0.000000740 -0.000000250 22 6 -0.000000032 -0.000001138 -0.000000602 23 6 -0.000000358 -0.000001322 -0.000000726 24 6 -0.000000484 -0.000001157 -0.000000677 25 6 -0.000000289 -0.000000794 -0.000000586 26 6 0.000000050 0.000000562 0.000000172 27 6 -0.000000270 0.000000460 0.000000127 28 6 -0.000000144 0.000000552 0.000000204 29 6 -0.000000052 0.000001001 0.000000294 30 6 0.000000072 0.000001150 0.000000554 31 6 0.000000270 0.000000839 0.000000576 32 1 0.000000918 -0.000001051 0.000000236 33 1 0.000000869 0.000000209 0.000000720 34 1 -0.000000172 -0.000000079 -0.000000167 35 1 0.000000003 0.000000877 0.000000352 36 1 -0.000000023 0.000000149 0.000000113 37 1 0.000000041 -0.000000526 -0.000000183 38 1 -0.000000050 -0.000001239 -0.000000564 39 1 -0.000000621 -0.000001322 -0.000000945 40 1 -0.000000512 -0.000000617 -0.000000597 41 1 -0.000000276 0.000000157 -0.000000161 42 1 -0.000000063 0.000001141 0.000000379 43 1 0.000000225 0.000001424 0.000000716 44 1 0.000000642 0.000000447 0.000000577 45 1 0.000000484 0.000000041 0.000000356 46 1 -0.000000741 0.000000550 -0.000000297 47 1 -0.000000708 0.000000992 -0.000000106 48 1 -0.000000599 0.000000976 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000606 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 0.000000046 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= 1.32D-11 DEPred=-5.65D-12 R=-2.33D+00 Trust test=-2.33D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00174 0.00291 0.00322 0.00413 0.00581 Eigenvalues --- 0.00803 0.00964 0.01145 0.01395 0.01634 Eigenvalues --- 0.01805 0.01919 0.02045 0.02077 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02192 Eigenvalues --- 0.02199 0.02211 0.02220 0.02232 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02296 0.02422 Eigenvalues --- 0.02496 0.02513 0.03255 0.04650 0.04678 Eigenvalues --- 0.04956 0.05163 0.05462 0.05555 0.05594 Eigenvalues --- 0.05814 0.05968 0.06733 0.06906 0.07257 Eigenvalues --- 0.07446 0.08570 0.08608 0.09829 0.12747 Eigenvalues --- 0.15039 0.15588 0.15774 0.15842 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16017 0.16080 0.16176 0.16812 0.18316 Eigenvalues --- 0.18993 0.19400 0.20803 0.22030 0.22201 Eigenvalues --- 0.22428 0.22933 0.23273 0.23388 0.23982 Eigenvalues --- 0.24386 0.24622 0.24802 0.24931 0.25005 Eigenvalues --- 0.25129 0.25309 0.25811 0.26043 0.27107 Eigenvalues --- 0.27759 0.29528 0.29808 0.30760 0.31473 Eigenvalues --- 0.32885 0.33730 0.34457 0.34507 0.34557 Eigenvalues --- 0.34683 0.34694 0.34819 0.35335 0.35417 Eigenvalues --- 0.35420 0.35474 0.35491 0.35494 0.35644 Eigenvalues --- 0.35777 0.35944 0.35974 0.36586 0.36902 Eigenvalues --- 0.40270 0.40434 0.41044 0.41979 0.42452 Eigenvalues --- 0.43021 0.44461 0.45519 0.46084 0.46737 Eigenvalues --- 0.46858 0.46964 0.47587 0.47781 0.48104 Eigenvalues --- 0.48424 0.49029 0.49361 0.51207 0.52057 Eigenvalues --- 0.52628 0.54045 0.54419 0.56548 0.59634 Eigenvalues --- 0.63118 0.68244 1.26453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.38287443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74380805D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.074359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976766 6.695603 2 9 0 -1.994334 10.815289 2.800155 3 9 0 2.387445 9.359510 -0.035668 4 8 0 1.081011 8.426313 4.480078 5 7 0 1.111711 11.204401 5.090341 6 7 0 2.122919 10.931885 5.939916 7 7 0 2.690418 12.624106 4.552355 8 7 0 -0.489786 7.380845 6.490491 9 7 0 3.765611 4.212158 11.970143 10 6 0 3.042687 11.808017 5.577968 11 6 0 1.467049 12.210291 4.272049 12 6 0 -0.110328 10.433976 5.116346 13 6 0 -0.055210 9.193691 4.184461 14 6 0 -1.352944 8.342989 4.379185 15 6 0 -1.366339 7.119113 3.456262 16 6 0 -1.476121 7.894299 5.808610 17 6 0 -2.183966 7.277389 8.050637 18 6 0 -0.864725 7.031737 7.769228 19 6 0 2.980435 4.692214 11.259918 20 6 0 0.122834 6.437033 8.679357 21 6 0 -0.115401 6.360106 10.059242 22 6 0 0.815461 5.786425 10.908637 23 6 0 2.015152 5.281912 10.387157 24 6 0 2.268644 5.359936 9.011451 25 6 0 1.327990 5.932983 8.170792 26 6 0 0.069230 9.646551 2.735066 27 6 0 1.185633 9.289131 1.978596 28 6 0 1.300310 9.719493 0.666068 29 6 0 0.336654 10.505358 0.054533 30 6 0 -0.781839 10.868896 0.796894 31 6 0 -0.894625 10.438568 2.108510 32 1 0 4.000337 11.863049 6.078365 33 1 0 0.811825 12.606958 3.508998 34 1 0 0.897436 7.979332 5.329613 35 1 0 -2.211480 8.977546 4.142625 36 1 0 -2.733956 7.070071 8.957446 37 1 0 -1.029278 6.766758 10.479639 38 1 0 0.623735 5.733891 11.974880 39 1 0 3.196990 4.969272 8.608646 40 1 0 1.518811 5.987067 7.104853 41 1 0 1.958429 8.674995 2.423766 42 1 0 0.460293 10.822967 -0.974648 43 1 0 -1.568518 11.481831 0.370998 44 1 0 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6.334056 9.519526 4.972826 5.919989 18 C 2.540625 6.346886 8.769923 4.068076 5.337964 19 C 8.183118 11.567538 12.236239 7.969789 9.163208 20 C 3.979654 7.629976 9.466837 4.744395 6.048695 21 C 4.695208 8.722005 10.824411 6.068582 7.047196 22 C 6.069209 9.946451 11.619634 6.954559 7.955802 23 C 6.759192 10.210624 11.198246 6.756735 7.996771 24 C 6.292588 9.301293 9.892476 5.598793 7.132416 25 C 4.977815 7.982386 8.955977 4.460836 6.109320 26 C 5.260943 2.372442 3.624014 2.357488 3.010147 27 C 6.418412 3.621644 2.346607 2.648172 3.654680 28 C 7.588210 4.075509 1.343088 4.033247 4.670623 29 C 7.835506 3.614969 2.350925 4.945901 5.142834 30 C 6.922656 2.342237 3.607737 4.796067 4.704443 31 C 5.602343 1.352646 4.066184 3.684650 3.674670 32 H 7.999565 6.912348 6.800774 4.784156 3.123167 33 H 6.771537 3.403978 5.058967 4.300378 2.134888 34 H 4.096393 4.775264 5.736834 0.977344 3.241024 35 H 2.843639 2.286193 6.225283 3.355329 4.111040 36 H 2.447688 7.244717 10.599358 6.036571 6.843708 37 H 4.419061 8.734781 11.356409 6.572836 7.302125 38 H 6.765843 10.809739 12.669217 7.976860 8.806899 39 H 7.118190 9.739832 9.729015 5.785635 7.456788 40 H 4.922032 7.361001 7.944492 3.609853 5.607545 41 H 6.555248 4.510749 2.588713 2.249471 3.771663 42 H 8.869203 4.502709 2.595631 5.990265 6.111786 43 H 7.364432 2.554682 4.507690 5.765478 5.434409 44 H 4.146582 2.310726 6.150208 3.359381 2.072097 45 H 3.494392 3.840669 6.765619 2.719066 2.043569 46 H 4.204355 4.648685 5.471312 2.622580 5.177062 47 H 3.462179 4.386393 6.569947 3.940151 5.954601 48 H 4.608863 3.467871 4.877597 3.358346 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442887 6.431318 0.000000 9 N 9.176971 11.266787 7.627291 0.000000 10 C 1.320828 1.357194 5.736804 9.953873 0.000000 11 C 2.201424 1.321532 5.663412 11.336409 2.085638 12 C 2.431784 3.599852 3.369550 10.035360 3.470243 13 C 3.293507 4.409259 2.965306 10.001559 4.286436 14 C 4.606505 5.891241 2.475555 10.044203 5.724078 15 C 5.734169 6.925579 3.169132 10.357291 6.776944 16 C 4.711397 6.427231 1.304397 8.888105 5.982475 17 C 6.029905 8.036479 2.305430 7.756006 7.345651 18 C 5.242476 7.366268 1.377543 6.858405 6.548461 19 C 8.244467 10.391843 6.482176 1.162487 9.106211 20 C 5.631036 7.867941 2.461142 5.389728 6.855044 21 C 6.548289 8.799779 3.730691 4.829853 7.728846 22 C 7.271409 9.522167 4.875024 3.508347 8.344827 23 C 7.191089 9.402591 5.085691 2.591201 8.171547 24 C 6.364132 8.534025 4.248323 3.508869 7.346135 25 C 5.531522 7.727899 2.867756 4.830973 6.646724 26 C 4.017560 4.363370 4.421441 11.335013 4.647093 27 C 4.389670 4.473329 5.177430 11.500563 4.769583 28 C 5.473578 5.047020 6.526685 12.813686 5.614675 29 C 6.165257 5.500882 7.201884 13.904814 6.287119 30 C 5.906967 5.407478 6.683474 13.777987 6.194159 31 C 4.901898 4.858136 5.358667 12.559370 5.423555 32 H 2.100222 2.150303 6.357768 9.659414 1.081906 33 H 3.230202 2.148954 6.155952 12.279597 3.145742 34 H 3.254512 5.039131 1.905311 8.155652 4.395749 35 H 5.082983 6.123225 3.320566 10.940958 6.138245 36 H 6.899879 8.926139 3.349440 7.712870 8.199915 37 H 6.920528 9.125642 4.072033 5.633697 8.125365 38 H 8.104782 10.336349 5.833602 3.490999 9.146957 39 H 6.620310 8.677937 4.888209 3.492308 7.481795 40 H 5.115980 7.206816 2.520818 5.645304 6.207821 41 H 4.181377 4.545566 4.920043 10.691872 4.576071 42 H 7.112480 6.226180 8.275212 14.906224 7.111670 43 H 6.703879 6.076765 7.445128 14.691536 6.962912 44 H 3.259708 3.955395 4.079938 10.965006 4.116297 45 H 2.521044 4.186135 2.760497 9.208803 3.749575 46 H 5.635032 6.959965 2.985493 9.629227 6.663201 47 H 6.634276 7.914947 3.468621 10.540128 7.738842 48 H 6.076771 6.932289 4.175756 11.318387 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380062 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883340 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965565 2.518981 1.503247 2.479215 17 C 7.207022 4.782686 4.811563 3.912246 4.669246 18 C 6.669696 4.379740 4.263791 3.667442 4.342917 19 C 10.375072 8.959024 8.918549 8.913518 9.256421 20 C 7.386595 5.359567 5.275884 4.929713 5.473902 21 C 8.379762 6.405362 6.522720 6.142180 6.763156 22 C 9.259315 7.483812 7.588285 7.339737 7.878719 23 C 9.257289 7.670911 7.619833 7.537240 7.927617 24 C 8.368503 6.824751 6.587701 6.593359 6.867892 25 C 7.390813 5.626485 5.332569 5.231808 5.558157 26 C 3.299845 2.514513 1.523586 2.534755 2.994817 27 C 3.724554 3.582689 2.532715 3.619722 3.661289 28 C 4.385770 4.722855 3.806966 4.766734 4.653834 29 C 4.687433 5.082011 4.350900 5.121835 5.092995 30 C 4.351268 4.392920 3.848364 4.420313 4.634085 31 C 3.660246 3.108411 2.562013 3.123695 3.613548 32 H 3.130640 4.457050 5.211508 6.628398 7.627685 33 H 1.081162 2.855834 3.585860 4.860543 5.904542 34 H 4.398172 2.662020 1.921868 2.469771 3.061716 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125469 5.740499 5.870845 4.948534 5.668846 37 H 8.625419 6.561849 6.816749 6.309104 7.040283 38 H 10.098938 8.346804 8.551129 8.270988 8.856980 39 H 8.615749 7.279938 6.927910 7.069102 7.210607 40 H 6.837834 5.136463 4.613965 4.607235 4.787258 41 H 4.019442 3.824101 2.724671 3.859932 3.813253 42 H 5.519606 6.130019 5.434766 6.172653 6.057068 43 H 4.996350 5.073721 4.697679 5.095524 5.347245 44 H 2.718735 1.091196 2.188471 2.810000 4.220993 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069171 4.220269 2.783101 2.168432 1.092506 47 H 6.834500 4.706990 3.511145 2.170116 1.092910 48 H 5.863056 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227241 0.000000 21 C 4.719447 3.025700 2.501347 3.715869 1.402410 22 C 5.975346 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541159 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240603 5.749114 10.280742 6.755626 27 C 4.868213 7.229868 6.544556 10.511703 7.359634 28 C 6.122551 8.522671 7.897233 11.845928 8.739210 29 C 6.573673 8.983930 8.545517 12.897397 9.538583 30 C 5.869203 8.214723 7.958900 12.719314 9.088072 31 C 4.527933 6.853053 6.606899 11.479762 7.760382 32 H 6.768703 7.947563 7.061829 8.905591 7.158340 33 H 5.721194 7.616139 7.214116 11.288171 8.079313 34 H 2.422899 4.170340 3.155134 7.093133 3.768219 35 H 2.118887 4.261907 4.330377 9.796729 5.699576 36 H 3.489509 1.080635 2.215255 6.603774 2.939272 37 H 4.825922 2.737535 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674003 3.406726 39 H 6.183361 5.881621 4.632053 2.674491 3.407309 40 H 3.779867 4.033608 2.685884 4.591029 2.151809 41 H 4.884955 7.125617 6.264539 9.746005 6.892771 42 H 7.638022 10.050821 9.622082 13.914806 10.608963 43 H 6.515101 8.776843 8.662128 13.614714 9.866077 44 H 3.376576 5.133007 5.001291 9.872380 6.121698 45 H 2.554306 3.921044 3.532124 8.118784 4.475668 46 H 2.763849 4.791634 4.182423 8.565454 5.078062 47 H 2.689321 4.480386 4.393033 9.430273 5.579056 48 H 3.434345 5.703688 5.399190 10.233737 6.521343 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029842 9.069989 9.021707 7.912364 6.702401 27 C 8.693027 9.599563 9.351461 8.128502 7.044664 28 C 10.075784 10.982455 10.709935 9.465137 8.405909 29 C 10.838896 11.845216 11.698926 10.508774 9.368191 30 C 10.323003 11.429357 11.445990 10.350508 9.120799 31 C 8.969681 10.099953 10.178109 9.135062 7.873473 32 H 7.941603 8.390490 8.112831 7.341133 6.832669 33 H 9.098824 10.063516 10.119950 9.215131 8.157248 34 H 5.100698 5.995087 5.839873 4.722009 3.527778 35 H 6.800801 8.069977 8.397399 7.540827 6.166307 36 H 2.928281 4.248911 5.272154 5.287105 4.290827 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243783 9.035665 8.656317 7.381290 6.398780 42 H 11.916176 12.911442 12.736227 11.525494 10.406916 43 H 11.054668 12.213224 12.312804 11.263163 10.000813 44 H 7.088505 8.245598 8.554967 7.776891 6.541049 45 H 5.419293 6.517935 6.812226 6.091281 4.901698 46 H 6.433147 7.420158 7.299475 6.144441 4.914586 47 H 6.774081 7.930462 8.086519 7.124192 5.812722 48 H 7.825947 8.928221 8.927630 7.816049 6.534582 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380243 2.723132 2.395690 1.385005 32 H 5.616415 5.599619 6.417005 7.180004 7.193850 33 H 3.148718 3.672852 4.081461 4.071343 3.593901 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100609 36 H 7.294801 8.306128 9.593836 10.024555 9.210670 37 H 8.335366 9.139799 10.509605 11.159109 10.518759 38 H 10.049406 10.624555 12.009663 12.843052 12.381085 39 H 8.133804 8.164821 9.447039 10.583129 10.566934 40 H 5.881169 6.106812 7.445583 8.456918 8.301541 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986492 4.051488 45 H 3.459966 4.486533 5.711442 6.135410 5.431570 46 H 3.321369 3.651437 4.732412 5.437932 5.220945 47 H 4.003990 4.723037 5.635122 5.956182 5.402028 48 H 2.662835 3.187478 3.923733 4.232050 3.844454 31 32 33 34 35 31 C 0.000000 32 H 6.461389 0.000000 33 H 3.094390 4.161930 0.000000 34 H 4.431121 5.027115 4.973620 0.000000 35 H 2.829544 7.117577 4.765972 3.474296 0.000000 36 H 7.850977 8.752854 8.539044 5.212958 5.205184 37 H 9.141997 8.404785 9.278331 5.630748 6.814904 38 H 11.035609 9.150788 10.906218 7.019722 8.938901 39 H 9.429013 7.387277 9.488397 5.010036 8.078561 40 H 7.113648 6.460559 7.566569 2.739837 5.624307 41 H 3.368901 5.262050 4.237069 3.170741 4.520415 42 H 3.389606 7.959816 4.838313 6.929723 6.060564 43 H 2.135762 7.983202 4.096216 6.552579 4.572747 44 H 2.806689 5.154058 2.676415 3.641914 2.556703 45 H 4.104507 4.599346 3.786179 2.555168 3.024891 46 H 4.246022 7.406218 6.245700 2.639168 3.062188 47 H 4.424281 8.587442 6.821976 3.870533 2.512196 48 H 3.062409 7.870331 5.725516 3.736729 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305427 0.000000 38 H 4.707905 2.456626 0.000000 39 H 6.301677 4.959124 4.305556 0.000000 40 H 4.763509 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801411 10.082424 7.315679 5.415792 42 H 11.087558 12.242235 13.914585 11.558320 9.475480 43 H 9.723629 11.167242 13.133730 11.531797 9.223277 44 H 6.023649 7.103555 9.054918 8.290290 6.096551 45 H 4.826165 5.525956 7.338612 6.660619 4.587226 46 H 5.803042 6.868182 8.444827 6.372265 4.036933 47 H 5.371097 6.958214 8.858608 7.544175 5.157691 48 H 6.700427 8.105698 9.917317 8.081520 5.697106 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986482 4.529725 0.000000 45 H 4.562570 7.194422 6.082959 1.772368 0.000000 46 H 3.490515 6.393073 6.056209 4.762102 4.404145 47 H 4.891498 6.870122 5.981904 4.903612 4.822736 48 H 3.550664 5.128925 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303223 0.0724274 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9559718007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000004 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 5.55D-15 for 3128 1504. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 0.000000583 0.000000326 2 9 0.000000340 0.000001077 0.000000644 3 9 -0.000000350 0.000000448 -0.000000050 4 8 -0.000000042 -0.000000025 -0.000000145 5 7 0.000000636 -0.000000212 0.000000501 6 7 0.000000613 -0.000000461 0.000000208 7 7 0.000001129 -0.000000418 0.000000510 8 7 0.000000019 -0.000000121 0.000000035 9 7 -0.000000411 -0.000002078 -0.000001107 10 6 0.000000840 -0.000000758 0.000000319 11 6 0.000000721 -0.000000190 0.000000564 12 6 0.000000557 0.000000248 0.000000328 13 6 0.000000054 0.000000412 0.000000223 14 6 -0.000000181 0.000000529 0.000000059 15 6 -0.000000574 0.000000869 -0.000000043 16 6 -0.000000349 0.000000488 0.000000121 17 6 0.000000001 0.000000174 -0.000000070 18 6 -0.000000175 -0.000000044 -0.000000105 19 6 -0.000000420 -0.000001712 -0.000000988 20 6 -0.000000227 -0.000000524 -0.000000442 21 6 -0.000000126 -0.000000687 -0.000000414 22 6 -0.000000196 -0.000001117 -0.000000516 23 6 -0.000000257 -0.000001365 -0.000000738 24 6 -0.000000437 -0.000001124 -0.000000797 25 6 -0.000000477 -0.000000705 -0.000000570 26 6 -0.000000020 0.000000545 0.000000293 27 6 -0.000000035 0.000000350 -0.000000027 28 6 -0.000000267 0.000000701 0.000000044 29 6 -0.000000016 0.000000948 0.000000414 30 6 0.000000184 0.000001109 0.000000541 31 6 -0.000000015 0.000001041 0.000000368 32 1 0.000000937 -0.000001068 0.000000217 33 1 0.000000831 0.000000273 0.000000647 34 1 -0.000000146 -0.000000194 -0.000000075 35 1 -0.000000037 0.000000925 0.000000335 36 1 -0.000000013 0.000000167 -0.000000010 37 1 0.000000074 -0.000000588 -0.000000175 38 1 -0.000000067 -0.000001263 -0.000000518 39 1 -0.000000583 -0.000001290 -0.000000940 40 1 -0.000000463 -0.000000588 -0.000000570 41 1 -0.000000274 0.000000103 -0.000000115 42 1 -0.000000074 0.000001123 0.000000432 43 1 0.000000259 0.000001403 0.000000742 44 1 0.000000561 0.000000443 0.000000617 45 1 0.000000481 0.000000019 0.000000338 46 1 -0.000000679 0.000000538 -0.000000268 47 1 -0.000000706 0.000001007 -0.000000091 48 1 -0.000000596 0.000001009 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000051 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 62 DE= 2.09D-11 DEPred=-1.07D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00174 0.00296 0.00322 0.00416 0.00600 Eigenvalues --- 0.00801 0.00957 0.01137 0.01399 0.01634 Eigenvalues --- 0.01806 0.01920 0.02045 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02192 Eigenvalues --- 0.02199 0.02211 0.02220 0.02233 0.02238 Eigenvalues --- 0.02245 0.02262 0.02272 0.02296 0.02418 Eigenvalues --- 0.02496 0.02515 0.03251 0.04644 0.04678 Eigenvalues --- 0.04924 0.05157 0.05462 0.05556 0.05593 Eigenvalues --- 0.05804 0.05953 0.06736 0.06899 0.07249 Eigenvalues --- 0.07449 0.08561 0.08611 0.09804 0.12755 Eigenvalues --- 0.15089 0.15586 0.15768 0.15832 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16017 0.16081 0.16177 0.16838 0.18254 Eigenvalues --- 0.18980 0.19407 0.20786 0.22022 0.22098 Eigenvalues --- 0.22374 0.22932 0.23277 0.23385 0.23988 Eigenvalues --- 0.24374 0.24631 0.24800 0.24934 0.25004 Eigenvalues --- 0.25130 0.25308 0.25814 0.26026 0.27147 Eigenvalues --- 0.27773 0.29531 0.29814 0.30771 0.31469 Eigenvalues --- 0.32872 0.33731 0.34454 0.34507 0.34551 Eigenvalues --- 0.34671 0.34694 0.34818 0.35334 0.35418 Eigenvalues --- 0.35420 0.35473 0.35491 0.35495 0.35650 Eigenvalues --- 0.35776 0.35951 0.35982 0.36582 0.36910 Eigenvalues --- 0.40244 0.40439 0.41035 0.41981 0.42446 Eigenvalues --- 0.43001 0.44520 0.45516 0.45993 0.46732 Eigenvalues --- 0.46854 0.46962 0.47593 0.47791 0.48104 Eigenvalues --- 0.48443 0.49028 0.49361 0.51167 0.52036 Eigenvalues --- 0.52570 0.54042 0.54405 0.56554 0.59635 Eigenvalues --- 0.63091 0.68231 1.26421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.37779865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73810403D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 0.00000 0.00000 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0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 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D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000030 0.000004 NO Predicted change in Energy=-1.407109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976745 6.695597 2 9 0 -1.994332 10.815303 2.800162 3 9 0 2.387429 9.359496 -0.035676 4 8 0 1.081005 8.426308 4.480074 5 7 0 1.111724 11.204389 5.090345 6 7 0 2.122923 10.931868 5.939928 7 7 0 2.690453 12.624068 4.552354 8 7 0 -0.489790 7.380852 6.490492 9 7 0 3.765627 4.212200 11.970149 10 6 0 3.042705 11.807985 5.577977 11 6 0 1.467080 12.210266 4.272044 12 6 0 -0.110323 10.433977 5.116347 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342996 4.379187 15 6 0 -1.366355 7.119123 3.456259 16 6 0 -1.476127 7.894300 5.808610 17 6 0 -2.183976 7.277367 8.050630 18 6 0 -0.864731 7.031732 7.769226 19 6 0 2.980447 4.692247 11.259922 20 6 0 0.122831 6.437035 8.679356 21 6 0 -0.115423 6.360069 10.059235 22 6 0 0.815443 5.786397 10.908632 23 6 0 2.015159 5.281933 10.387160 24 6 0 2.268669 5.359997 9.011459 25 6 0 1.328010 5.933033 8.170798 26 6 0 0.069225 9.646552 2.735066 27 6 0 1.185623 9.289124 1.978592 28 6 0 1.300298 9.719486 0.666064 29 6 0 0.336647 10.505359 0.054533 30 6 0 -0.781842 10.868904 0.796898 31 6 0 -0.894627 10.438576 2.108514 32 1 0 4.000353 11.863009 6.078380 33 1 0 0.811866 12.606934 3.508984 34 1 0 0.897431 7.979330 5.329611 35 1 0 -2.211485 8.977558 4.142631 36 1 0 -2.733968 7.070039 8.957435 37 1 0 -1.029319 6.766682 10.479628 38 1 0 0.623702 5.733832 11.974871 39 1 0 3.197034 4.969371 8.608659 40 1 0 1.518847 5.987146 7.104864 41 1 0 1.958415 8.674983 2.423760 42 1 0 0.460284 10.822967 -0.974648 43 1 0 -1.568518 11.481845 0.371004 44 1 0 -0.941629 11.084355 4.839494 45 1 0 -0.251108 10.109708 6.148896 46 1 0 -0.485595 6.498871 3.638245 47 1 0 -2.260930 6.517509 3.635832 48 1 0 -1.365844 7.427491 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916611 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792659 0.000000 5 N 5.441522 3.878648 5.595279 2.844487 0.000000 6 N 5.931755 5.179142 6.184672 3.081330 1.348549 7 N 7.626903 5.318742 5.639084 4.496302 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375465 9 N 9.342771 12.683326 13.135216 9.003728 10.161969 10 C 7.212076 5.837244 6.159350 4.060713 2.081057 11 C 6.590542 4.011699 5.246941 3.809286 1.344500 12 C 4.083916 3.009920 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874923 2.437470 3.842908 15 C 3.712534 3.806122 5.594978 2.957448 5.049803 16 C 1.734592 4.225110 7.157482 2.930353 4.262578 17 C 1.713029 6.334065 9.519525 4.972830 5.920003 18 C 2.540625 6.346889 8.769921 4.068077 5.337962 19 C 8.183119 11.567531 12.236234 7.969782 9.163176 20 C 3.979654 7.629976 9.466835 4.744393 6.048683 21 C 4.695207 8.722016 10.824420 6.068593 7.047212 22 C 6.069208 9.946458 11.619641 6.954567 7.955808 23 C 6.759193 10.210619 11.198241 6.756730 7.996745 24 C 6.292590 9.301277 9.892459 5.598773 7.132361 25 C 4.977817 7.982371 8.955961 4.460816 6.109269 26 C 5.260949 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648171 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142839 30 C 6.922663 2.342237 3.607737 4.796067 4.704448 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999578 6.912355 6.800793 4.784149 3.123167 33 H 6.771568 3.403986 5.058940 4.300358 2.134888 34 H 4.096397 4.775265 5.736834 0.977344 3.241015 35 H 2.843642 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036576 6.843726 37 H 4.419059 8.734803 11.356428 6.572858 7.302170 38 H 6.765842 10.809752 12.669230 7.976874 8.806921 39 H 7.118192 9.739807 9.728987 5.785604 7.456709 40 H 4.922036 7.360977 7.944463 3.609812 5.607465 41 H 6.555247 4.510749 2.588713 2.249470 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111792 43 H 7.364440 2.554682 4.507690 5.765478 5.434414 44 H 4.146612 2.310725 6.150207 3.359381 2.072098 45 H 3.494415 3.840666 6.765622 2.719068 2.043568 46 H 4.204343 4.648684 5.471301 2.622580 5.177057 47 H 3.462159 4.386394 6.569940 3.940151 5.954599 48 H 4.608852 3.467869 4.877591 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442871 6.431301 0.000000 9 N 9.176926 11.266729 7.627291 0.000000 10 C 1.320828 1.357194 5.736785 9.953814 0.000000 11 C 2.201424 1.321532 5.663399 11.336365 2.085638 12 C 2.431783 3.599852 3.369546 10.035342 3.470243 13 C 3.293509 4.409253 2.965303 10.001551 4.286434 14 C 4.606504 5.891238 2.475556 10.044203 5.724075 15 C 5.734169 6.925571 3.169138 10.357304 6.776940 16 C 4.711393 6.427229 1.304398 8.888105 5.982471 17 C 6.029911 8.036492 2.305430 7.756008 7.345659 18 C 5.242468 7.366262 1.377543 6.858406 6.548451 19 C 8.244425 10.391792 6.482176 1.162487 9.106157 20 C 5.631017 7.867922 2.461142 5.389728 6.855020 21 C 6.548300 8.799793 3.730694 4.829853 7.728857 22 C 7.271409 9.522167 4.875026 3.508347 8.344824 23 C 7.191053 9.402548 5.085690 2.591201 8.171501 24 C 6.364063 8.533947 4.248321 3.508869 7.346052 25 C 5.531457 7.727828 2.867753 4.830973 6.646650 26 C 4.017569 4.363367 4.421439 11.335005 4.647098 27 C 4.389684 4.473323 5.177427 11.500556 4.769590 28 C 5.473594 5.047017 6.526683 12.813680 5.614687 29 C 6.165272 5.500884 7.201882 13.904807 6.287132 30 C 5.906978 5.407484 6.683473 13.777979 6.194171 31 C 4.901907 4.858141 5.358666 12.559362 5.423564 32 H 2.100222 2.150303 6.357747 9.659343 1.081906 33 H 3.230202 2.148954 6.155942 12.279558 3.145742 34 H 3.254504 5.039111 1.905309 8.155645 4.395734 35 H 5.082982 6.123227 3.320565 10.940956 6.138245 36 H 6.899889 8.926159 3.349440 7.712874 8.199928 37 H 6.920569 9.125692 4.072039 5.633696 8.125410 38 H 8.104799 10.336370 5.833605 3.491000 9.146974 39 H 6.620213 8.677823 4.888205 3.492308 7.481677 40 H 5.115883 7.206712 2.520812 5.645303 6.207712 41 H 4.181392 4.545554 4.920040 10.691865 4.576076 42 H 7.112496 6.226184 8.275211 14.906217 7.111684 43 H 6.703889 6.076775 7.445128 14.691528 6.962924 44 H 3.259706 3.955399 4.079937 10.964990 4.116298 45 H 2.521040 4.186136 2.760491 9.208786 3.749573 46 H 5.635031 6.959950 2.985502 9.629245 6.663193 47 H 6.634275 7.914940 3.468629 10.540146 7.738838 48 H 6.076775 6.932281 4.175762 11.318401 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207039 4.782702 4.811568 3.912245 4.669238 18 C 6.669695 4.379744 4.263792 3.667442 4.342919 19 C 10.375033 8.959008 8.918542 8.913519 9.256434 20 C 7.386582 5.359564 5.275882 4.929713 5.473907 21 C 8.379779 6.405380 6.522730 6.142184 6.763156 22 C 9.259320 7.483822 7.588292 7.339740 7.878722 23 C 9.257257 7.670899 7.619827 7.537241 7.927628 24 C 8.368440 6.824718 6.587682 6.593357 6.867909 25 C 7.390756 5.626452 5.332550 5.231806 5.558173 26 C 3.299837 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582691 2.532715 3.619720 3.661283 28 C 4.385761 4.722856 3.806967 4.766732 4.653828 29 C 4.687429 5.082012 4.350900 5.121834 5.092990 30 C 4.351269 4.392920 3.848365 4.420314 4.634082 31 C 3.660247 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211507 6.628394 7.627681 33 H 1.081162 2.855835 3.585850 4.860540 5.904532 34 H 4.398155 2.662018 1.921868 2.469773 3.061720 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125492 5.740518 5.870852 4.948534 5.668837 37 H 8.625468 6.561889 6.816772 6.309111 7.040278 38 H 10.098961 8.346825 8.551142 8.270992 8.856980 39 H 8.615656 7.279888 6.927881 7.069098 7.210629 40 H 6.837746 5.136409 4.613931 4.607230 4.787283 41 H 4.019427 3.824103 2.724671 3.859929 3.813247 42 H 5.519603 6.130019 5.434767 6.172652 6.057063 43 H 4.996355 5.073721 4.697679 5.095525 5.347243 44 H 2.718741 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069157 4.220269 2.783099 2.168432 1.092507 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863047 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322709 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755624 27 C 4.868212 7.229870 6.544556 10.511696 7.359632 28 C 6.122551 8.522672 7.897233 11.845922 8.739208 29 C 6.573673 8.983932 8.545518 12.897391 9.538582 30 C 5.869205 8.214728 7.958902 12.719307 9.088071 31 C 4.527935 6.853059 6.606901 11.479755 7.760382 32 H 6.768697 7.947566 7.061815 8.905527 7.158312 33 H 5.721198 7.616161 7.214118 11.288137 8.079304 34 H 2.422901 4.170344 3.155135 7.093127 3.768218 35 H 2.118887 4.261908 4.330377 9.796727 5.699575 36 H 3.489508 1.080635 2.215255 6.603778 2.939273 37 H 4.825926 2.737529 2.728300 4.581523 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183358 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591028 2.151809 41 H 4.884952 7.125616 6.264538 9.745999 6.892769 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776849 8.662130 13.614707 9.866077 44 H 3.376585 5.133029 5.001299 9.872366 6.121699 45 H 2.554310 3.921062 3.532129 8.118769 4.475666 46 H 2.763849 4.791627 4.182426 8.565470 5.078071 47 H 2.689319 4.480373 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233750 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029852 9.069996 9.021702 7.912347 6.702384 27 C 8.693036 9.599570 9.351456 8.128484 7.044647 28 C 10.075794 10.982462 10.709930 9.465121 8.405893 29 C 10.838905 11.845223 11.698921 10.508758 9.368176 30 C 10.323013 11.429364 11.445985 10.350492 9.120784 31 C 8.969691 10.099960 10.178104 9.135046 7.873458 32 H 7.941609 8.390482 8.112776 7.341038 6.832586 33 H 9.098844 10.063524 10.119923 9.215075 8.157197 34 H 5.100708 5.995093 5.839868 4.721991 3.527758 35 H 6.800803 8.069979 8.397398 7.540823 6.166302 36 H 2.928276 4.248909 5.272158 5.287111 4.290833 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243792 9.035672 8.656312 7.381272 6.398762 42 H 11.916186 12.911449 12.736223 11.525478 10.406901 43 H 11.054678 12.213230 12.312799 11.263148 10.000799 44 H 7.088525 8.245611 8.554957 7.776862 6.541022 45 H 5.419313 6.517947 6.812214 6.091248 4.901665 46 H 6.433149 7.420164 7.299490 6.144463 4.914608 47 H 6.774075 7.930461 8.086533 7.124217 5.812747 48 H 7.825949 8.928225 8.927641 7.816065 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616422 5.599630 6.417021 7.180020 7.193864 33 H 3.148702 3.672827 4.081436 4.071325 3.593893 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100611 36 H 7.294806 8.306129 9.593837 10.024558 9.210675 37 H 8.335388 9.139819 10.509624 11.159129 10.518780 38 H 10.049419 10.624568 12.009677 12.843065 12.381098 39 H 8.133776 8.164793 9.447011 10.583102 10.566909 40 H 5.881139 6.106780 7.445554 8.456891 8.301516 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321364 3.651429 4.732403 5.437924 5.220939 47 H 4.003988 4.723031 5.635116 5.956178 5.402027 48 H 2.662832 3.187473 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461399 0.000000 33 H 3.094384 4.161931 0.000000 34 H 4.431121 5.027100 4.973602 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850983 8.752862 8.539072 5.212962 5.205185 37 H 9.142019 8.404828 9.278382 5.630768 6.814911 38 H 11.035622 9.150802 10.906244 7.019734 8.938904 39 H 9.428987 7.387143 9.488313 5.010008 8.078555 40 H 7.113621 6.460442 7.566489 2.739795 5.624301 41 H 3.368901 5.262059 4.237042 3.170740 4.520414 42 H 3.389606 7.959835 4.838296 6.929723 6.060564 43 H 2.135761 7.983217 4.096215 6.552580 4.572749 44 H 2.806688 5.154059 2.676424 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024887 46 H 4.246018 7.406211 6.245682 2.639174 3.062187 47 H 4.424281 8.587437 6.821969 3.870537 2.512197 48 H 3.062406 7.870331 5.725502 3.736734 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305413 0.000000 38 H 4.707900 2.456625 0.000000 39 H 6.301685 4.959123 4.305557 0.000000 40 H 4.763519 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801430 10.082437 7.315649 5.415757 42 H 11.087560 12.242255 13.914598 11.558294 9.475455 43 H 9.723636 11.167263 13.133743 11.531772 9.223254 44 H 6.023674 7.103598 9.054941 8.290245 6.096506 45 H 4.826186 5.526000 7.338635 6.660570 4.587171 46 H 5.803033 6.868178 8.444829 6.372294 4.036966 47 H 5.371081 6.958196 8.858601 7.544210 5.157730 48 H 6.700418 8.105695 9.917318 8.081541 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490504 6.393065 6.056205 4.762104 4.404146 47 H 4.891491 6.870117 5.981904 4.903616 4.822735 48 H 3.550660 5.128919 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564765273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000009 -0.000011 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3157 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3102 757. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 0.000000647 0.000000202 2 9 0.000000308 0.000001085 0.000000663 3 9 -0.000000347 0.000000478 -0.000000074 4 8 -0.000000172 -0.000000016 -0.000000156 5 7 0.000000699 0.000000012 0.000000266 6 7 0.000000764 -0.000000593 0.000000387 7 7 0.000000768 -0.000000436 0.000000393 8 7 -0.000000363 0.000000144 -0.000000185 9 7 -0.000000480 -0.000002054 -0.000001161 10 6 0.000000839 -0.000000831 0.000000347 11 6 0.000000895 0.000000024 0.000000575 12 6 0.000000414 0.000000040 0.000000408 13 6 0.000000090 0.000000368 0.000000130 14 6 -0.000000134 0.000000640 0.000000168 15 6 -0.000000552 0.000000741 -0.000000101 16 6 0.000000064 0.000000364 0.000000026 17 6 -0.000000045 0.000000221 0.000000069 18 6 -0.000000145 -0.000000208 -0.000000129 19 6 -0.000000348 -0.000001767 -0.000000925 20 6 -0.000000203 -0.000000511 -0.000000299 21 6 -0.000000055 -0.000000737 -0.000000355 22 6 -0.000000077 -0.000001107 -0.000000587 23 6 -0.000000421 -0.000001281 -0.000000753 24 6 -0.000000494 -0.000001144 -0.000000776 25 6 -0.000000337 -0.000000777 -0.000000546 26 6 0.000000038 0.000000552 0.000000200 27 6 -0.000000216 0.000000445 0.000000077 28 6 -0.000000168 0.000000563 0.000000196 29 6 -0.000000047 0.000000997 0.000000317 30 6 0.000000112 0.000001144 0.000000516 31 6 0.000000226 0.000000867 0.000000542 32 1 0.000000938 -0.000001043 0.000000238 33 1 0.000000892 0.000000198 0.000000748 34 1 -0.000000204 -0.000000083 -0.000000127 35 1 -0.000000014 0.000000902 0.000000350 36 1 -0.000000007 0.000000147 0.000000096 37 1 0.000000049 -0.000000535 -0.000000178 38 1 -0.000000039 -0.000001252 -0.000000548 39 1 -0.000000602 -0.000001325 -0.000000930 40 1 -0.000000507 -0.000000622 -0.000000585 41 1 -0.000000283 0.000000154 -0.000000155 42 1 -0.000000064 0.000001137 0.000000392 43 1 0.000000225 0.000001424 0.000000726 44 1 0.000000631 0.000000447 0.000000562 45 1 0.000000478 0.000000044 0.000000376 46 1 -0.000000742 0.000000556 -0.000000295 47 1 -0.000000720 0.000000989 -0.000000103 48 1 -0.000000600 0.000000987 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000041 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 63 DE= -3.14D-11 DEPred=-1.41D-11 R= 2.23D+00 Trust test= 2.23D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00175 0.00293 0.00322 0.00413 0.00587 Eigenvalues --- 0.00804 0.00960 0.01142 0.01396 0.01634 Eigenvalues --- 0.01806 0.01920 0.02045 0.02076 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02192 Eigenvalues --- 0.02199 0.02211 0.02220 0.02232 0.02238 Eigenvalues --- 0.02245 0.02262 0.02272 0.02296 0.02421 Eigenvalues --- 0.02496 0.02514 0.03254 0.04651 0.04677 Eigenvalues --- 0.04947 0.05163 0.05463 0.05555 0.05594 Eigenvalues --- 0.05811 0.05964 0.06737 0.06906 0.07259 Eigenvalues --- 0.07446 0.08571 0.08609 0.09823 0.12751 Eigenvalues --- 0.15055 0.15588 0.15774 0.15840 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16017 0.16082 0.16177 0.16817 0.18307 Eigenvalues --- 0.19006 0.19407 0.20827 0.22029 0.22176 Eigenvalues --- 0.22403 0.22937 0.23278 0.23390 0.23987 Eigenvalues --- 0.24380 0.24612 0.24800 0.24933 0.25005 Eigenvalues --- 0.25131 0.25310 0.25812 0.26044 0.27096 Eigenvalues --- 0.27767 0.29532 0.29811 0.30756 0.31467 Eigenvalues --- 0.32880 0.33724 0.34458 0.34507 0.34556 Eigenvalues --- 0.34683 0.34692 0.34819 0.35335 0.35418 Eigenvalues --- 0.35421 0.35473 0.35491 0.35495 0.35650 Eigenvalues --- 0.35780 0.35949 0.35978 0.36587 0.36912 Eigenvalues --- 0.40267 0.40435 0.41041 0.41982 0.42452 Eigenvalues --- 0.43013 0.44480 0.45518 0.46046 0.46730 Eigenvalues --- 0.46864 0.46964 0.47589 0.47791 0.48103 Eigenvalues --- 0.48422 0.49032 0.49354 0.51161 0.52032 Eigenvalues --- 0.52617 0.54046 0.54413 0.56548 0.59643 Eigenvalues --- 0.63106 0.68248 1.26441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.47072645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75339396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 -0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D11 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D12 -3.10857 -0.00000 0.00000 -0.00000 -0.00000 -3.10857 D13 0.04391 -0.00000 0.00000 -0.00000 -0.00000 0.04390 D14 -1.56029 -0.00000 0.00000 0.00001 0.00001 -1.56029 D15 2.57733 -0.00000 0.00000 0.00001 0.00001 2.57734 D16 0.53724 0.00000 0.00000 0.00001 0.00001 0.53725 D17 1.54140 0.00000 0.00000 0.00001 0.00001 1.54141 D18 -0.60416 0.00000 0.00000 0.00001 0.00001 -0.60415 D19 -2.64425 0.00000 0.00000 0.00001 0.00001 -2.64423 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D23 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D24 0.00253 0.00000 0.00000 -0.00000 -0.00000 0.00253 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D26 -0.00819 -0.00000 0.00000 0.00000 0.00000 -0.00819 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01365 -0.00000 0.00000 -0.00000 -0.00000 0.01365 D29 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D30 0.92798 0.00000 0.00000 0.00001 0.00001 0.92799 D31 3.04409 0.00000 0.00000 0.00001 0.00001 3.04409 D32 -1.12551 0.00000 0.00000 0.00001 0.00001 -1.12550 D33 3.05624 0.00000 0.00000 0.00000 0.00000 3.05624 D34 -1.11084 -0.00000 0.00000 0.00000 0.00000 -1.11084 D35 1.00275 0.00000 0.00000 0.00000 0.00000 1.00276 D36 -1.13863 0.00000 0.00000 0.00000 0.00000 -1.13863 D37 0.97747 -0.00000 0.00000 0.00000 0.00000 0.97748 D38 3.09107 -0.00000 0.00000 0.00000 0.00000 3.09107 D39 -1.05447 -0.00000 0.00000 0.00000 0.00000 -1.05447 D40 1.07383 0.00000 0.00000 0.00000 0.00000 1.07383 D41 3.13822 -0.00000 0.00000 0.00000 0.00000 3.13822 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03646 0.00000 0.00000 0.00000 0.00000 -1.03645 D44 1.02793 -0.00000 0.00000 0.00000 0.00000 1.02793 D45 1.01223 0.00000 0.00000 0.00000 0.00000 1.01223 D46 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D47 -1.07827 -0.00000 0.00000 0.00000 0.00000 -1.07826 D48 -0.01180 -0.00000 0.00000 -0.00000 -0.00000 -0.01180 D49 -3.13816 -0.00000 0.00000 -0.00000 -0.00000 -3.13816 D50 2.06941 0.00000 0.00000 -0.00000 -0.00000 2.06941 D51 -1.05695 0.00000 0.00000 -0.00000 -0.00000 -1.05695 D52 -2.11145 -0.00000 0.00000 -0.00000 -0.00000 -2.11145 D53 1.04538 -0.00000 0.00000 -0.00000 -0.00000 1.04538 D54 1.00736 -0.00000 0.00000 0.00000 0.00000 1.00736 D55 3.10232 0.00000 0.00000 0.00000 0.00000 3.10232 D56 -1.09027 0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13030 0.00000 0.00000 0.00000 0.00000 -1.13030 D58 0.96465 0.00000 0.00000 0.00000 0.00000 0.96465 D59 3.05525 0.00000 0.00000 0.00000 0.00000 3.05525 D60 3.08705 -0.00000 0.00000 0.00000 0.00000 3.08705 D61 -1.10118 0.00000 0.00000 0.00000 0.00000 -1.10118 D62 0.98942 -0.00000 0.00000 0.00000 0.00000 0.98942 D63 2.36326 -0.00000 0.00000 -0.00001 -0.00001 2.36325 D64 -0.80570 -0.00000 0.00000 -0.00001 -0.00001 -0.80571 D65 -1.77091 -0.00000 0.00000 -0.00001 -0.00001 -1.77093 D66 1.34331 -0.00000 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0.00000 0.00000 0.00000 3.13959 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11743 -0.00000 0.00000 0.00000 0.00000 -3.11743 D88 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D91 0.00627 0.00000 0.00000 0.00000 0.00000 0.00627 D92 -3.13187 -0.00000 0.00000 0.00000 0.00000 -3.13187 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D96 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13298 0.00000 0.00000 0.00000 0.00000 -3.13298 D99 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D100 0.00487 0.00000 0.00000 -0.00000 -0.00000 0.00487 D101 -3.12679 0.00000 0.00000 -0.00000 -0.00000 -3.12679 D102 0.01503 -0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000022 0.000004 NO Predicted change in Energy=-7.689590D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964497 7.976756 6.695599 2 9 0 -1.994332 10.815294 2.800159 3 9 0 2.387439 9.359507 -0.035672 4 8 0 1.081010 8.426310 4.480076 5 7 0 1.111716 11.204397 5.090343 6 7 0 2.122923 10.931878 5.939917 7 7 0 2.690427 12.624095 4.552355 8 7 0 -0.489787 7.380847 6.490491 9 7 0 3.765615 4.212173 11.970147 10 6 0 3.042694 11.808006 5.577968 11 6 0 1.467056 12.210284 4.272049 12 6 0 -0.110325 10.433975 5.116347 13 6 0 -0.055211 9.193690 4.184461 14 6 0 -1.352945 8.342990 4.379185 15 6 0 -1.366344 7.119116 3.456260 16 6 0 -1.476123 7.894298 5.808609 17 6 0 -2.183970 7.277379 8.050634 18 6 0 -0.864727 7.031734 7.769227 19 6 0 2.980438 4.692227 11.259921 20 6 0 0.122833 6.437034 8.679357 21 6 0 -0.115407 6.360098 10.059240 22 6 0 0.815456 5.786420 10.908636 23 6 0 2.015154 5.281920 10.387159 24 6 0 2.268650 5.359953 9.011455 25 6 0 1.327995 5.932996 8.170794 26 6 0 0.069229 9.646552 2.735066 27 6 0 1.185630 9.289129 1.978594 28 6 0 1.300306 9.719492 0.666066 29 6 0 0.336652 10.505360 0.054534 30 6 0 -0.781839 10.868900 0.796897 31 6 0 -0.894625 10.438572 2.108512 32 1 0 4.000344 11.863036 6.078365 33 1 0 0.811834 12.606953 3.508997 34 1 0 0.897435 7.979330 5.329612 35 1 0 -2.211481 8.977549 4.142627 36 1 0 -2.733960 7.070057 8.957441 37 1 0 -1.029289 6.766740 10.479635 38 1 0 0.623726 5.733880 11.974878 39 1 0 3.197001 4.969298 8.608651 40 1 0 1.518820 5.987085 7.104857 41 1 0 1.958424 8.674991 2.423763 42 1 0 0.460290 10.822970 -0.974647 43 1 0 -1.568518 11.481838 0.371002 44 1 0 -0.941635 11.084348 4.839495 45 1 0 -0.251108 10.109705 6.148897 46 1 0 -0.485583 6.498866 3.638249 47 1 0 -2.260919 6.517500 3.635831 48 1 0 -1.365831 7.427482 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916602 0.000000 3 F 8.710065 5.418595 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441510 3.878644 5.595276 2.844492 0.000000 6 N 5.931749 5.179138 6.184657 3.081329 1.348549 7 N 7.626889 5.318733 5.639089 4.496315 2.190275 8 N 2.553697 5.260954 7.401643 2.757202 4.375472 9 N 9.342770 12.683331 13.135224 9.003734 10.161992 10 C 7.212068 5.837237 6.159339 4.060720 2.081057 11 C 6.590525 4.011692 5.246951 3.809300 1.344500 12 C 4.083902 3.009920 5.825514 2.419677 1.444856 13 C 4.031215 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712541 3.806123 5.594982 2.957448 5.049804 16 C 1.734592 4.225107 7.157483 2.930352 4.262577 17 C 1.713029 6.334058 9.519526 4.972828 5.919994 18 C 2.540625 6.346886 8.769923 4.068076 5.337964 19 C 8.183118 11.567535 12.236240 7.969787 9.163197 20 C 3.979654 7.629975 9.466837 4.744395 6.048691 21 C 4.695208 8.722006 10.824414 6.068584 7.047198 22 C 6.069209 9.946451 11.619637 6.954561 7.955801 23 C 6.759192 10.210621 11.198246 6.756734 7.996762 24 C 6.292589 9.301288 9.892474 5.598788 7.132401 25 C 4.977815 7.982382 8.955975 4.460832 6.109306 26 C 5.260945 2.372442 3.624014 2.357488 3.010147 27 C 6.418412 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670624 29 C 7.835507 3.614969 2.350925 4.945902 5.142835 30 C 6.922658 2.342237 3.607737 4.796067 4.704443 31 C 5.602346 1.352646 4.066184 3.684650 3.674670 32 H 7.999573 6.912347 6.800777 4.784154 3.123167 33 H 6.771546 3.403977 5.058964 4.300375 2.134888 34 H 4.096395 4.775264 5.736835 0.977344 3.241021 35 H 2.843640 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244720 10.599358 6.036573 6.843715 37 H 4.419060 8.734784 11.356414 6.572841 7.302134 38 H 6.765843 10.809740 12.669221 7.976864 8.806902 39 H 7.118190 9.739826 9.729011 5.785628 7.456767 40 H 4.922033 7.360996 7.944487 3.609843 5.607525 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869204 4.502709 2.595631 5.990265 6.111787 43 H 7.364434 2.554682 4.507690 5.765478 5.434409 44 H 4.146591 2.310725 6.150209 3.359381 2.072097 45 H 3.494401 3.840668 6.765620 2.719066 2.043569 46 H 4.204351 4.648685 5.471309 2.622580 5.177061 47 H 3.462172 4.386394 6.569944 3.940151 5.954601 48 H 4.608859 3.467871 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442882 6.431313 0.000000 9 N 9.176957 11.266770 7.627291 0.000000 10 C 1.320828 1.357194 5.736798 9.953856 0.000000 11 C 2.201424 1.321532 5.663407 11.336395 2.085638 12 C 2.431784 3.599852 3.369547 10.035352 3.470243 13 C 3.293507 4.409258 2.965305 10.001556 4.286435 14 C 4.606505 5.891240 2.475555 10.044203 5.724077 15 C 5.734169 6.925577 3.169135 10.357297 6.776943 16 C 4.711397 6.427231 1.304397 8.888105 5.982475 17 C 6.029910 8.036484 2.305430 7.756006 7.345657 18 C 5.242475 7.366267 1.377543 6.858405 6.548460 19 C 8.244454 10.391828 6.482176 1.162487 9.106195 20 C 5.631031 7.867936 2.461142 5.389728 6.855038 21 C 6.548291 8.799782 3.730691 4.829853 7.728849 22 C 7.271408 9.522165 4.875024 3.508347 8.344825 23 C 7.191078 9.402579 5.085691 2.591201 8.171534 24 C 6.364112 8.534005 4.248323 3.508869 7.346112 25 C 5.531505 7.727881 2.867756 4.830973 6.646705 26 C 4.017561 4.363368 4.421440 11.335011 4.647093 27 C 4.389673 4.473328 5.177429 11.500563 4.769584 28 C 5.473581 5.047019 6.526685 12.813686 5.614677 29 C 6.165259 5.500881 7.201884 13.904813 6.287120 30 C 5.906968 5.407477 6.683474 13.777985 6.194160 31 C 4.901899 4.858135 5.358667 12.559368 5.423556 32 H 2.100222 2.150303 6.357762 9.659393 1.081906 33 H 3.230202 2.148954 6.155949 12.279585 3.145742 34 H 3.254509 5.039126 1.905310 8.155650 4.395745 35 H 5.082983 6.123225 3.320565 10.940958 6.138245 36 H 6.899886 8.926148 3.349440 7.712871 8.199923 37 H 6.920538 9.125653 4.072034 5.633697 8.125376 38 H 8.104784 10.336353 5.833603 3.490999 9.146960 39 H 6.620283 8.677908 4.888208 3.492308 7.481764 40 H 5.115955 7.206791 2.520817 5.645304 6.207794 41 H 4.181380 4.545565 4.920043 10.691872 4.576072 42 H 7.112483 6.226179 8.275212 14.906223 7.111671 43 H 6.703880 6.076765 7.445128 14.691534 6.962913 44 H 3.259708 3.955395 4.079935 10.964998 4.116297 45 H 2.521044 4.186136 2.760493 9.208795 3.749575 46 H 5.635031 6.959962 2.985497 9.629235 6.663199 47 H 6.634276 7.914945 3.468625 10.540136 7.738841 48 H 6.076772 6.932286 4.175759 11.318393 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965567 2.518982 1.503247 2.479215 17 C 7.207028 4.782691 4.811565 3.912246 4.669243 18 C 6.669696 4.379741 4.263791 3.667442 4.342918 19 C 10.375060 8.959017 8.918547 8.913519 9.256427 20 C 7.386591 5.359565 5.275883 4.929713 5.473904 21 C 8.379764 6.405364 6.522721 6.142181 6.763158 22 C 9.259314 7.483812 7.588286 7.339738 7.878721 23 C 9.257279 7.670905 7.619831 7.537241 7.927622 24 C 8.368486 6.824740 6.587696 6.593359 6.867898 25 C 7.390799 5.626475 5.332564 5.231808 5.558163 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724552 3.582690 2.532715 3.619721 3.661287 28 C 4.385769 4.722856 3.806966 4.766733 4.653832 29 C 4.687432 5.082012 4.350900 5.121834 5.092994 30 C 4.351267 4.392920 3.848364 4.420314 4.634085 31 C 3.660245 3.108411 2.562013 3.123695 3.613548 32 H 3.130640 4.457050 5.211507 6.628397 7.627684 33 H 1.081162 2.855834 3.585858 4.860542 5.904540 34 H 4.398168 2.662018 1.921868 2.469772 3.061717 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125477 5.740505 5.870848 4.948534 5.668843 37 H 8.625429 6.561856 6.816754 6.309105 7.040282 38 H 10.098941 8.346806 8.551131 8.270988 8.856982 39 H 8.615725 7.279924 6.927903 7.069102 7.210616 40 H 6.837813 5.136449 4.613957 4.607235 4.787267 41 H 4.019441 3.824102 2.724671 3.859931 3.813251 42 H 5.519605 6.130019 5.434767 6.172652 6.057067 43 H 4.996350 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810000 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715869 1.402410 22 C 5.975346 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749115 10.280741 6.755625 27 C 4.868213 7.229869 6.544557 10.511702 7.359634 28 C 6.122551 8.522671 7.897233 11.845928 8.739210 29 C 6.573673 8.983931 8.545518 12.897396 9.538583 30 C 5.869203 8.214724 7.958900 12.719312 9.088072 31 C 4.527934 6.853054 6.606900 11.479760 7.760382 32 H 6.768703 7.947568 7.061827 8.905573 7.158334 33 H 5.721195 7.616145 7.214116 11.288160 8.079309 34 H 2.422900 4.170342 3.155134 7.093132 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881622 4.632053 2.674491 3.407309 40 H 3.779868 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264540 9.746005 6.892772 42 H 7.638022 10.050822 9.622082 13.914805 10.608963 43 H 6.515102 8.776844 8.662128 13.614712 9.866077 44 H 3.376577 5.133013 5.001291 9.872373 6.121696 45 H 2.554308 3.921050 3.532124 8.118777 4.475665 46 H 2.763849 4.791632 4.182424 8.565461 5.078066 47 H 2.689320 4.480382 4.393034 9.430280 5.579059 48 H 3.434345 5.703686 5.399191 10.233743 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029844 9.069990 9.021706 7.912360 6.702398 27 C 8.693029 9.599565 9.351460 8.128499 7.044661 28 C 10.075787 10.982457 10.709935 9.465135 8.405906 29 C 10.838898 11.845218 11.698925 10.508771 9.368189 30 C 10.323005 11.429358 11.445989 10.350505 9.120796 31 C 8.969682 10.099954 10.178107 9.135059 7.873469 32 H 7.941605 8.390488 8.112815 7.341108 6.832648 33 H 9.098827 10.063515 10.119941 9.215116 8.157235 34 H 5.100700 5.995088 5.839872 4.722005 3.527773 35 H 6.800800 8.069977 8.397399 7.540826 6.166306 36 H 2.928280 4.248911 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243786 9.035668 8.656317 7.381287 6.398777 42 H 11.916178 12.911444 12.736227 11.525491 10.406914 43 H 11.054669 12.213224 12.312802 11.263159 10.000810 44 H 7.088507 8.245597 8.554961 7.776881 6.541040 45 H 5.419295 6.517935 6.812219 6.091270 4.901687 46 H 6.433149 7.420162 7.299481 6.144449 4.914594 47 H 6.774081 7.930464 8.086525 7.124201 5.812731 48 H 7.825949 8.928223 8.927635 7.816055 6.534588 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616415 5.599620 6.417007 7.180005 7.193851 33 H 3.148715 3.672848 4.081458 4.071340 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294803 8.306129 9.593837 10.024556 9.210671 37 H 8.335371 9.139804 10.509609 11.159113 10.518763 38 H 10.049408 10.624558 12.009667 12.843055 12.381087 39 H 8.133798 8.164816 9.447034 10.583124 10.566929 40 H 5.881163 6.106806 7.445578 8.456913 8.301537 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321368 3.651435 4.732410 5.437930 5.220944 47 H 4.003990 4.723035 5.635120 5.956181 5.402028 48 H 2.662834 3.187476 3.923731 4.232049 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461390 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027111 4.973616 0.000000 35 H 2.829544 7.117576 4.765972 3.474296 0.000000 36 H 7.850979 8.752861 8.539052 5.212960 5.205185 37 H 9.142001 8.404797 9.278341 5.630753 6.814905 38 H 11.035610 9.150791 10.906221 7.019724 8.938901 39 H 9.429007 7.387241 9.488376 5.010030 8.078560 40 H 7.113642 6.460530 7.566550 2.739827 5.624307 41 H 3.368901 5.262051 4.237066 3.170741 4.520414 42 H 3.389606 7.959818 4.838310 6.929723 6.060563 43 H 2.135761 7.983203 4.096214 6.552579 4.572747 44 H 2.806689 5.154058 2.676416 3.641913 2.556704 45 H 4.104506 4.599346 3.786180 2.555167 3.024890 46 H 4.246021 7.406216 6.245696 2.639171 3.062187 47 H 4.424282 8.587441 6.821974 3.870535 2.512196 48 H 3.062408 7.870330 5.725513 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305424 0.000000 38 H 4.707904 2.456626 0.000000 39 H 6.301678 4.959124 4.305556 0.000000 40 H 4.763511 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801416 10.082428 7.315673 5.415785 42 H 11.087559 12.242239 13.914588 11.558316 9.475476 43 H 9.723631 11.167245 13.133731 11.531792 9.223273 44 H 6.023656 7.103562 9.054919 8.290277 6.096539 45 H 4.826173 5.525964 7.338613 6.660603 4.587210 46 H 5.803039 6.868183 8.444830 6.372276 4.036944 47 H 5.371091 6.958210 8.858609 7.544187 5.157703 48 H 6.700424 8.105697 9.917318 8.081528 5.697114 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562571 7.194422 6.082958 1.772368 0.000000 46 H 3.490511 6.393071 6.056209 4.762102 4.404145 47 H 4.891496 6.870121 5.981905 4.903612 4.822736 48 H 3.550662 5.128923 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560913192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000010 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 16. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2789 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2963 2784. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 0.000000598 0.000000288 2 9 0.000000336 0.000001080 0.000000639 3 9 -0.000000339 0.000000452 -0.000000062 4 8 -0.000000063 -0.000000027 -0.000000118 5 7 0.000000564 -0.000000284 0.000000511 6 7 0.000000602 -0.000000452 0.000000158 7 7 0.000001185 -0.000000446 0.000000592 8 7 -0.000000115 -0.000000040 -0.000000150 9 7 -0.000000450 -0.000002054 -0.000001142 10 6 0.000000876 -0.000000660 0.000000265 11 6 0.000000784 -0.000000179 0.000000596 12 6 0.000000517 0.000000245 0.000000364 13 6 -0.000000011 0.000000385 0.000000164 14 6 -0.000000195 0.000000592 0.000000118 15 6 -0.000000572 0.000000857 -0.000000048 16 6 -0.000000192 0.000000423 0.000000123 17 6 -0.000000099 0.000000175 -0.000000000 18 6 -0.000000139 -0.000000030 -0.000000134 19 6 -0.000000377 -0.000001742 -0.000000946 20 6 -0.000000204 -0.000000545 -0.000000394 21 6 -0.000000122 -0.000000698 -0.000000357 22 6 -0.000000188 -0.000001123 -0.000000525 23 6 -0.000000285 -0.000001352 -0.000000760 24 6 -0.000000430 -0.000001132 -0.000000775 25 6 -0.000000436 -0.000000717 -0.000000589 26 6 -0.000000011 0.000000559 0.000000262 27 6 -0.000000119 0.000000381 0.000000036 28 6 -0.000000217 0.000000656 0.000000083 29 6 -0.000000031 0.000000967 0.000000379 30 6 0.000000139 0.000001120 0.000000559 31 6 0.000000082 0.000000968 0.000000432 32 1 0.000000909 -0.000001067 0.000000208 33 1 0.000000810 0.000000270 0.000000626 34 1 -0.000000119 -0.000000182 -0.000000104 35 1 -0.000000020 0.000000896 0.000000342 36 1 -0.000000021 0.000000163 0.000000025 37 1 0.000000069 -0.000000576 -0.000000175 38 1 -0.000000061 -0.000001260 -0.000000521 39 1 -0.000000587 -0.000001296 -0.000000940 40 1 -0.000000471 -0.000000588 -0.000000581 41 1 -0.000000264 0.000000112 -0.000000127 42 1 -0.000000069 0.000001128 0.000000413 43 1 0.000000252 0.000001408 0.000000735 44 1 0.000000582 0.000000447 0.000000610 45 1 0.000000487 0.000000021 0.000000328 46 1 -0.000000693 0.000000536 -0.000000275 47 1 -0.000000701 0.000001009 -0.000000094 48 1 -0.000000596 0.000001000 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000604 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 0.000000037 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 64 DE= 9.09D-13 DEPred=-7.69D-12 R=-1.18D-01 Trust test=-1.18D-01 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00174 0.00296 0.00323 0.00415 0.00601 Eigenvalues --- 0.00801 0.00956 0.01136 0.01398 0.01634 Eigenvalues --- 0.01806 0.01921 0.02044 0.02075 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02233 0.02238 Eigenvalues --- 0.02245 0.02262 0.02272 0.02296 0.02418 Eigenvalues --- 0.02496 0.02516 0.03251 0.04646 0.04678 Eigenvalues --- 0.04923 0.05158 0.05464 0.05556 0.05594 Eigenvalues --- 0.05804 0.05952 0.06739 0.06900 0.07253 Eigenvalues --- 0.07449 0.08563 0.08610 0.09810 0.12757 Eigenvalues --- 0.15090 0.15588 0.15769 0.15830 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16017 0.16082 0.16178 0.16835 0.18250 Eigenvalues --- 0.18985 0.19405 0.20819 0.22022 0.22105 Eigenvalues --- 0.22371 0.22936 0.23273 0.23385 0.23991 Eigenvalues --- 0.24374 0.24624 0.24800 0.24934 0.25004 Eigenvalues --- 0.25132 0.25311 0.25814 0.26033 0.27124 Eigenvalues --- 0.27774 0.29536 0.29814 0.30766 0.31473 Eigenvalues --- 0.32879 0.33722 0.34454 0.34507 0.34552 Eigenvalues --- 0.34664 0.34691 0.34819 0.35334 0.35418 Eigenvalues --- 0.35421 0.35472 0.35491 0.35495 0.35653 Eigenvalues --- 0.35777 0.35957 0.35985 0.36587 0.36917 Eigenvalues --- 0.40251 0.40435 0.41045 0.41986 0.42448 Eigenvalues --- 0.43008 0.44505 0.45517 0.46001 0.46730 Eigenvalues --- 0.46859 0.46962 0.47591 0.47790 0.48103 Eigenvalues --- 0.48436 0.49047 0.49347 0.51158 0.52006 Eigenvalues --- 0.52562 0.54044 0.54395 0.56554 0.59633 Eigenvalues --- 0.63133 0.68235 1.26433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.34231073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74484621D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 -0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 -0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 -0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 -3.13400 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0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.151073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976746 6.695597 2 9 0 -1.994332 10.815303 2.800161 3 9 0 2.387429 9.359495 -0.035676 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111724 11.204389 5.090345 6 7 0 2.122923 10.931869 5.939928 7 7 0 2.690453 12.624068 4.552354 8 7 0 -0.489790 7.380853 6.490492 9 7 0 3.765627 4.212199 11.970148 10 6 0 3.042705 11.807985 5.577977 11 6 0 1.467080 12.210266 4.272044 12 6 0 -0.110323 10.433977 5.116347 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342996 4.379187 15 6 0 -1.366355 7.119123 3.456260 16 6 0 -1.476127 7.894301 5.808610 17 6 0 -2.183976 7.277368 8.050630 18 6 0 -0.864731 7.031733 7.769226 19 6 0 2.980447 4.692246 11.259922 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115423 6.360068 10.059235 22 6 0 0.815443 5.786395 10.908631 23 6 0 2.015159 5.281933 10.387160 24 6 0 2.268670 5.359998 9.011459 25 6 0 1.328011 5.933035 8.170799 26 6 0 0.069225 9.646552 2.735066 27 6 0 1.185623 9.289124 1.978592 28 6 0 1.300298 9.719485 0.666063 29 6 0 0.336646 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894627 10.438576 2.108513 32 1 0 4.000353 11.863010 6.078380 33 1 0 0.811867 12.606934 3.508984 34 1 0 0.897431 7.979330 5.329611 35 1 0 -2.211485 8.977558 4.142632 36 1 0 -2.733968 7.070040 8.957436 37 1 0 -1.029320 6.766679 10.479628 38 1 0 0.623701 5.733830 11.974870 39 1 0 3.197035 4.969372 8.608659 40 1 0 1.518848 5.987148 7.104864 41 1 0 1.958415 8.674983 2.423760 42 1 0 0.460284 10.822966 -0.974649 43 1 0 -1.568518 11.481844 0.371004 44 1 0 -0.941628 11.084356 4.839494 45 1 0 -0.251109 10.109709 6.148896 46 1 0 -0.485595 6.498871 3.638246 47 1 0 -2.260931 6.517509 3.635833 48 1 0 -1.365844 7.427491 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916611 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792659 0.000000 5 N 5.441522 3.878648 5.595279 2.844487 0.000000 6 N 5.931754 5.179142 6.184672 3.081331 1.348549 7 N 7.626903 5.318743 5.639085 4.496302 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375465 9 N 9.342771 12.683326 13.135216 9.003728 10.161970 10 C 7.212075 5.837244 6.159350 4.060714 2.081057 11 C 6.590542 4.011700 5.246941 3.809287 1.344500 12 C 4.083916 3.009920 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712534 3.806122 5.594978 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262578 17 C 1.713029 6.334065 9.519525 4.972830 5.920003 18 C 2.540625 6.346889 8.769921 4.068077 5.337962 19 C 8.183119 11.567532 12.236234 7.969782 9.163177 20 C 3.979654 7.629976 9.466835 4.744394 6.048684 21 C 4.695207 8.722016 10.824420 6.068593 7.047213 22 C 6.069208 9.946458 11.619641 6.954568 7.955810 23 C 6.759193 10.210619 11.198241 6.756730 7.996745 24 C 6.292590 9.301277 9.892459 5.598773 7.132361 25 C 4.977817 7.982371 8.955960 4.460815 6.109268 26 C 5.260949 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648171 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142839 30 C 6.922663 2.342237 3.607737 4.796067 4.704448 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999577 6.912355 6.800794 4.784149 3.123167 33 H 6.771567 3.403986 5.058939 4.300358 2.134888 34 H 4.096397 4.775265 5.736834 0.977344 3.241015 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244728 10.599357 6.036576 6.843726 37 H 4.419059 8.734804 11.356429 6.572859 7.302172 38 H 6.765842 10.809753 12.669231 7.976875 8.806923 39 H 7.118192 9.739807 9.728986 5.785603 7.456708 40 H 4.922036 7.360977 7.944462 3.609811 5.607463 41 H 6.555247 4.510749 2.588713 2.249470 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111792 43 H 7.364440 2.554682 4.507690 5.765478 5.434414 44 H 4.146612 2.310725 6.150207 3.359381 2.072098 45 H 3.494414 3.840666 6.765622 2.719068 2.043568 46 H 4.204343 4.648683 5.471302 2.622580 5.177058 47 H 3.462159 4.386394 6.569940 3.940152 5.954599 48 H 4.608852 3.467869 4.877591 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442871 6.431301 0.000000 9 N 9.176927 11.266730 7.627291 0.000000 10 C 1.320828 1.357194 5.736785 9.953815 0.000000 11 C 2.201424 1.321532 5.663399 11.336367 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293510 4.409253 2.965303 10.001551 4.286434 14 C 4.606504 5.891238 2.475556 10.044203 5.724075 15 C 5.734170 6.925571 3.169138 10.357304 6.776941 16 C 4.711393 6.427229 1.304398 8.888105 5.982471 17 C 6.029911 8.036492 2.305430 7.756008 7.345659 18 C 5.242468 7.366262 1.377543 6.858406 6.548451 19 C 8.244426 10.391793 6.482176 1.162487 9.106158 20 C 5.631017 7.867922 2.461142 5.389728 6.855021 21 C 6.548301 8.799795 3.730694 4.829853 7.728858 22 C 7.271411 9.522169 4.875026 3.508347 8.344826 23 C 7.191054 9.402549 5.085691 2.591201 8.171502 24 C 6.364062 8.533946 4.248321 3.508869 7.346051 25 C 5.531457 7.727828 2.867753 4.830974 6.646649 26 C 4.017569 4.363367 4.421439 11.335005 4.647098 27 C 4.389685 4.473323 5.177427 11.500556 4.769591 28 C 5.473594 5.047017 6.526683 12.813680 5.614687 29 C 6.165272 5.500885 7.201882 13.904807 6.287133 30 C 5.906978 5.407485 6.683473 13.777980 6.194171 31 C 4.901907 4.858141 5.358666 12.559363 5.423564 32 H 2.100222 2.150303 6.357747 9.659344 1.081906 33 H 3.230202 2.148954 6.155942 12.279559 3.145742 34 H 3.254505 5.039111 1.905309 8.155646 4.395735 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899888 8.926159 3.349440 7.712874 8.199927 37 H 6.920571 9.125694 4.072039 5.633696 8.125412 38 H 8.104801 10.336373 5.833605 3.491000 9.146977 39 H 6.620212 8.677822 4.888205 3.492308 7.481676 40 H 5.115882 7.206710 2.520811 5.645303 6.207710 41 H 4.181392 4.545554 4.920040 10.691865 4.576077 42 H 7.112496 6.226185 8.275211 14.906217 7.111685 43 H 6.703890 6.076776 7.445128 14.691528 6.962925 44 H 3.259706 3.955399 4.079937 10.964991 4.116298 45 H 2.521040 4.186136 2.760491 9.208787 3.749573 46 H 5.635032 6.959951 2.985502 9.629245 6.663194 47 H 6.634275 7.914940 3.468629 10.540146 7.738838 48 H 6.076775 6.932282 4.175762 11.318400 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207039 4.782702 4.811568 3.912245 4.669238 18 C 6.669695 4.379745 4.263792 3.667443 4.342919 19 C 10.375034 8.959009 8.918542 8.913519 9.256434 20 C 7.386582 5.359565 5.275882 4.929713 5.473907 21 C 8.379780 6.405381 6.522731 6.142184 6.763156 22 C 9.259322 7.483824 7.588292 7.339740 7.878722 23 C 9.257258 7.670899 7.619828 7.537241 7.927628 24 C 8.368439 6.824718 6.587682 6.593357 6.867909 25 C 7.390755 5.626452 5.332550 5.231806 5.558174 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582691 2.532715 3.619720 3.661283 28 C 4.385761 4.722856 3.806967 4.766732 4.653828 29 C 4.687429 5.082012 4.350900 5.121834 5.092990 30 C 4.351270 4.392920 3.848364 4.420314 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211507 6.628394 7.627682 33 H 1.081162 2.855835 3.585850 4.860541 5.904532 34 H 4.398155 2.662018 1.921868 2.469773 3.061721 35 H 4.898877 2.735720 2.167480 1.093485 2.153864 36 H 8.125492 5.740518 5.870852 4.948534 5.668837 37 H 8.625471 6.561890 6.816773 6.309112 7.040278 38 H 10.098963 8.346827 8.551143 8.270992 8.856980 39 H 8.615655 7.279887 6.927880 7.069098 7.210630 40 H 6.837744 5.136408 4.613930 4.607229 4.787283 41 H 4.019427 3.824103 2.724671 3.859929 3.813247 42 H 5.519603 6.130019 5.434766 6.172652 6.057063 43 H 4.996356 5.073721 4.697679 5.095525 5.347243 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069158 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755624 27 C 4.868212 7.229869 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897232 11.845922 8.739208 29 C 6.573673 8.983932 8.545518 12.897391 9.538582 30 C 5.869205 8.214728 7.958902 12.719308 9.088071 31 C 4.527935 6.853059 6.606901 11.479755 7.760382 32 H 6.768697 7.947566 7.061815 8.905528 7.158312 33 H 5.721198 7.616161 7.214119 11.288138 8.079305 34 H 2.422901 4.170344 3.155135 7.093127 3.768218 35 H 2.118887 4.261908 4.330377 9.796727 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862920 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884952 7.125616 6.264538 9.745999 6.892769 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776849 8.662130 13.614707 9.866077 44 H 3.376585 5.133029 5.001300 9.872367 6.121699 45 H 2.554310 3.921062 3.532129 8.118770 4.475666 46 H 2.763849 4.791627 4.182426 8.565470 5.078071 47 H 2.689319 4.480373 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233750 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029853 9.069996 9.021702 7.912346 6.702384 27 C 8.693037 9.599570 9.351456 8.128484 7.044646 28 C 10.075794 10.982462 10.709930 9.465121 8.405892 29 C 10.838905 11.845223 11.698921 10.508757 9.368176 30 C 10.323014 11.429365 11.445985 10.350492 9.120784 31 C 8.969692 10.099961 10.178105 9.135046 7.873457 32 H 7.941611 8.390484 8.112777 7.341038 6.832586 33 H 9.098846 10.063525 10.119924 9.215074 8.157196 34 H 5.100708 5.995094 5.839868 4.721991 3.527757 35 H 6.800803 8.069979 8.397398 7.540823 6.166302 36 H 2.928276 4.248909 5.272158 5.287111 4.290833 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243793 9.035672 8.656312 7.381271 6.398761 42 H 11.916186 12.911450 12.736223 11.525478 10.406901 43 H 11.054678 12.213231 12.312799 11.263147 10.000799 44 H 7.088527 8.245612 8.554958 7.776862 6.541022 45 H 5.419315 6.517949 6.812215 6.091248 4.901665 46 H 6.433148 7.420164 7.299490 6.144463 4.914608 47 H 6.774075 7.930461 8.086532 7.124217 5.812747 48 H 7.825949 8.928225 8.927641 7.816065 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616423 5.599630 6.417021 7.180021 7.193865 33 H 3.148702 3.672827 4.081436 4.071325 3.593893 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294806 8.306129 9.593837 10.024558 9.210675 37 H 8.335389 9.139820 10.509625 11.159130 10.518781 38 H 10.049420 10.624569 12.009677 12.843066 12.381099 39 H 8.133776 8.164792 9.447011 10.583102 10.566908 40 H 5.881138 6.106779 7.445553 8.456891 8.301515 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321364 3.651429 4.732403 5.437924 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402027 48 H 2.662832 3.187474 3.923728 4.232045 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461400 0.000000 33 H 3.094384 4.161930 0.000000 34 H 4.431121 5.027100 4.973602 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850983 8.752861 8.539072 5.212962 5.205185 37 H 9.142020 8.404830 9.278384 5.630769 6.814911 38 H 11.035623 9.150804 10.906246 7.019734 8.938905 39 H 9.428987 7.387142 9.488312 5.010008 8.078554 40 H 7.113620 6.460440 7.566488 2.739794 5.624300 41 H 3.368901 5.262060 4.237042 3.170740 4.520414 42 H 3.389606 7.959836 4.838296 6.929723 6.060565 43 H 2.135761 7.983217 4.096215 6.552580 4.572749 44 H 2.806687 5.154058 2.676424 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024887 46 H 4.246018 7.406211 6.245682 2.639174 3.062187 47 H 4.424280 8.587438 6.821970 3.870537 2.512196 48 H 3.062405 7.870332 5.725502 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305412 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305557 0.000000 40 H 4.763519 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801431 10.082438 7.315648 5.415756 42 H 11.087560 12.242256 13.914599 11.558294 9.475454 43 H 9.723636 11.167264 13.133744 11.531772 9.223253 44 H 6.023674 7.103600 9.054943 8.290245 6.096505 45 H 4.826186 5.526002 7.338637 6.660570 4.587170 46 H 5.803033 6.868178 8.444829 6.372295 4.036966 47 H 5.371081 6.958195 8.858601 7.544211 5.157731 48 H 6.700418 8.105694 9.917318 8.081541 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490505 6.393065 6.056205 4.762104 4.404146 47 H 4.891492 6.870117 5.981903 4.903616 4.822735 48 H 3.550660 5.128919 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564451892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000011 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 839. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2267 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2575. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3203 1789. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 0.000000649 0.000000217 2 9 0.000000312 0.000001080 0.000000659 3 9 -0.000000348 0.000000476 -0.000000069 4 8 -0.000000141 -0.000000012 -0.000000150 5 7 0.000000691 -0.000000019 0.000000282 6 7 0.000000778 -0.000000634 0.000000410 7 7 0.000000785 -0.000000493 0.000000471 8 7 -0.000000282 0.000000101 -0.000000123 9 7 -0.000000506 -0.000002034 -0.000001186 10 6 0.000000849 -0.000000747 0.000000281 11 6 0.000000886 0.000000060 0.000000531 12 6 0.000000421 0.000000070 0.000000393 13 6 0.000000080 0.000000332 0.000000140 14 6 -0.000000137 0.000000628 0.000000166 15 6 -0.000000566 0.000000769 -0.000000095 16 6 -0.000000034 0.000000390 0.000000018 17 6 -0.000000022 0.000000220 0.000000031 18 6 -0.000000147 -0.000000220 -0.000000075 19 6 -0.000000143 -0.000001893 -0.000000739 20 6 -0.000000205 -0.000000514 -0.000000308 21 6 -0.000000084 -0.000000703 -0.000000436 22 6 -0.000000232 -0.000001039 -0.000000524 23 6 -0.000000470 -0.000001253 -0.000000822 24 6 -0.000000467 -0.000001139 -0.000000941 25 6 -0.000000415 -0.000000743 -0.000000553 26 6 0.000000030 0.000000563 0.000000205 27 6 -0.000000177 0.000000431 0.000000049 28 6 -0.000000181 0.000000586 0.000000179 29 6 -0.000000040 0.000000992 0.000000330 30 6 0.000000122 0.000001140 0.000000517 31 6 0.000000180 0.000000900 0.000000517 32 1 0.000000926 -0.000001061 0.000000238 33 1 0.000000879 0.000000204 0.000000742 34 1 -0.000000214 -0.000000091 -0.000000123 35 1 -0.000000012 0.000000907 0.000000345 36 1 0.000000003 0.000000158 0.000000072 37 1 0.000000080 -0.000000533 -0.000000173 38 1 -0.000000020 -0.000001248 -0.000000510 39 1 -0.000000580 -0.000001354 -0.000000923 40 1 -0.000000502 -0.000000639 -0.000000572 41 1 -0.000000283 0.000000149 -0.000000151 42 1 -0.000000065 0.000001134 0.000000398 43 1 0.000000230 0.000001418 0.000000728 44 1 0.000000613 0.000000444 0.000000567 45 1 0.000000478 0.000000040 0.000000385 46 1 -0.000000724 0.000000548 -0.000000289 47 1 -0.000000713 0.000000994 -0.000000102 48 1 -0.000000598 0.000000988 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000052 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 65 DE= 1.91D-11 DEPred=-8.15D-12 R=-2.34D+00 Trust test=-2.34D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00290 0.00322 0.00411 0.00581 Eigenvalues --- 0.00806 0.00963 0.01147 0.01395 0.01635 Eigenvalues --- 0.01806 0.01921 0.02046 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02180 0.02188 0.02192 Eigenvalues --- 0.02199 0.02211 0.02220 0.02233 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02296 0.02422 Eigenvalues --- 0.02496 0.02516 0.03255 0.04652 0.04677 Eigenvalues --- 0.04961 0.05163 0.05463 0.05555 0.05595 Eigenvalues --- 0.05819 0.05977 0.06739 0.06906 0.07270 Eigenvalues --- 0.07443 0.08576 0.08610 0.09831 0.12751 Eigenvalues --- 0.15039 0.15587 0.15778 0.15845 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16016 Eigenvalues --- 0.16017 0.16083 0.16177 0.16817 0.18344 Eigenvalues --- 0.19008 0.19402 0.20814 0.22031 0.22201 Eigenvalues --- 0.22426 0.22938 0.23279 0.23394 0.23987 Eigenvalues --- 0.24381 0.24608 0.24798 0.24934 0.25005 Eigenvalues --- 0.25132 0.25312 0.25812 0.26060 0.27067 Eigenvalues --- 0.27766 0.29535 0.29804 0.30745 0.31464 Eigenvalues --- 0.32880 0.33718 0.34458 0.34507 0.34555 Eigenvalues --- 0.34681 0.34694 0.34819 0.35334 0.35420 Eigenvalues --- 0.35422 0.35471 0.35491 0.35494 0.35652 Eigenvalues --- 0.35781 0.35957 0.35984 0.36594 0.36920 Eigenvalues --- 0.40265 0.40438 0.41107 0.41995 0.42450 Eigenvalues --- 0.43013 0.44494 0.45519 0.46005 0.46722 Eigenvalues --- 0.46861 0.46962 0.47586 0.47787 0.48102 Eigenvalues --- 0.48419 0.49039 0.49348 0.51165 0.52000 Eigenvalues --- 0.52612 0.54050 0.54405 0.56545 0.59633 Eigenvalues --- 0.63119 0.68249 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-5.33410029D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75554777D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -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 0.000234 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.158721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964495 7.976757 6.695599 2 9 0 -1.994333 10.815290 2.800158 3 9 0 2.387446 9.359515 -0.035669 4 8 0 1.081012 8.426310 4.480076 5 7 0 1.111711 11.204398 5.090343 6 7 0 2.122922 10.931879 5.939914 7 7 0 2.690414 12.624108 4.552360 8 7 0 -0.489786 7.380842 6.490488 9 7 0 3.765612 4.212166 11.970147 10 6 0 3.042687 11.808015 5.577968 11 6 0 1.467044 12.210293 4.272055 12 6 0 -0.110328 10.433972 5.116348 13 6 0 -0.055210 9.193688 4.184461 14 6 0 -1.352943 8.342986 4.379182 15 6 0 -1.366339 7.119112 3.456257 16 6 0 -1.476121 7.894294 5.808607 17 6 0 -2.183967 7.277382 8.050634 18 6 0 -0.864726 7.031734 7.769225 19 6 0 2.980436 4.692221 11.259921 20 6 0 0.122834 6.437032 8.679356 21 6 0 -0.115395 6.360122 10.059242 22 6 0 0.815467 5.786443 10.908639 23 6 0 2.015152 5.281916 10.387159 24 6 0 2.268638 5.359924 9.011450 25 6 0 1.327984 5.932969 8.170790 26 6 0 0.069231 9.646552 2.735066 27 6 0 1.185633 9.289132 1.978595 28 6 0 1.300310 9.719497 0.666068 29 6 0 0.336655 10.505364 0.054535 30 6 0 -0.781837 10.868901 0.796897 31 6 0 -0.894624 10.438571 2.108512 32 1 0 4.000339 11.863045 6.078362 33 1 0 0.811817 12.606963 3.509008 34 1 0 0.897436 7.979328 5.329611 35 1 0 -2.211480 8.977543 4.142623 36 1 0 -2.733957 7.070062 8.957442 37 1 0 -1.029266 6.766786 10.479639 38 1 0 0.623747 5.733922 11.974884 39 1 0 3.196979 4.969248 8.608644 40 1 0 1.518799 5.987040 7.104850 41 1 0 1.958429 8.674995 2.423765 42 1 0 0.460294 10.822975 -0.974645 43 1 0 -1.568517 11.481838 0.371003 44 1 0 -0.941640 11.084343 4.839497 45 1 0 -0.251109 10.109701 6.148897 46 1 0 -0.485577 6.498863 3.638249 47 1 0 -2.260913 6.517495 3.635827 48 1 0 -1.365823 7.427478 2.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916598 0.000000 3 F 8.710065 5.418595 0.000000 4 O 4.634302 4.241120 4.792660 0.000000 5 N 5.441503 3.878642 5.595274 2.844494 0.000000 6 N 5.931746 5.179135 6.184649 3.081328 1.348549 7 N 7.626882 5.318730 5.639093 4.496322 2.190275 8 N 2.553697 5.260954 7.401644 2.757202 4.375474 9 N 9.342769 12.683332 13.135225 9.003735 10.161997 10 C 7.212064 5.837234 6.159335 4.060722 2.081057 11 C 6.590517 4.011688 5.246957 3.809307 1.344501 12 C 4.083896 3.009920 5.825513 2.419677 1.444857 13 C 4.031212 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712545 3.806124 5.594984 2.957447 5.049805 16 C 1.734592 4.225107 7.157484 2.930352 4.262577 17 C 1.713029 6.334055 9.519526 4.972827 5.919989 18 C 2.540625 6.346885 8.769923 4.068076 5.337962 19 C 8.183118 11.567536 12.236242 7.969788 9.163202 20 C 3.979654 7.629974 9.466838 4.744394 6.048691 21 C 4.695208 8.721997 10.824407 6.068576 7.047181 22 C 6.069209 9.946444 11.619631 6.954555 7.955788 23 C 6.759192 10.210621 11.198247 6.756734 7.996765 24 C 6.292588 9.301295 9.892482 5.598797 7.132421 25 C 4.977814 7.982389 8.955983 4.460842 6.109328 26 C 5.260943 2.372442 3.624014 2.357488 3.010146 27 C 6.418412 3.621645 2.346607 2.648172 3.654680 28 C 7.588210 4.075509 1.343088 4.033247 4.670622 29 C 7.835506 3.614969 2.350925 4.945902 5.142832 30 C 6.922656 2.342237 3.607737 4.796067 4.704441 31 C 5.602343 1.352646 4.066184 3.684650 3.674668 32 H 7.999570 6.912344 6.800769 4.784155 3.123166 33 H 6.771536 3.403974 5.058977 4.300384 2.134888 34 H 4.096394 4.775264 5.736834 0.977344 3.241024 35 H 2.843640 2.286193 6.225282 3.355329 4.111040 36 H 2.447689 7.244717 10.599358 6.036572 6.843709 37 H 4.419061 8.734768 11.356402 6.572826 7.302102 38 H 6.765844 10.809729 12.669212 7.976853 8.806879 39 H 7.118189 9.739838 9.729025 5.785643 7.456801 40 H 4.922031 7.361010 7.944503 3.609866 5.607564 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869203 4.502709 2.595631 5.990265 6.111784 43 H 7.364432 2.554682 4.507690 5.765478 5.434406 44 H 4.146582 2.310726 6.150209 3.359381 2.072097 45 H 3.494395 3.840669 6.765619 2.719065 2.043569 46 H 4.204354 4.648687 5.471313 2.622580 5.177062 47 H 3.462178 4.386394 6.569947 3.940151 5.954601 48 H 4.608862 3.467873 4.877596 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442886 6.431318 0.000000 9 N 9.176965 11.266782 7.627291 0.000000 10 C 1.320828 1.357194 5.736803 9.953868 0.000000 11 C 2.201424 1.321532 5.663411 11.336404 2.085638 12 C 2.431784 3.599852 3.369547 10.035354 3.470243 13 C 3.293505 4.409261 2.965305 10.001557 4.286435 14 C 4.606504 5.891242 2.475555 10.044203 5.724078 15 C 5.734168 6.925581 3.169133 10.357295 6.776944 16 C 4.711398 6.427232 1.304397 8.888105 5.982477 17 C 6.029907 8.036479 2.305430 7.756006 7.345654 18 C 5.242476 7.366267 1.377543 6.858406 6.548461 19 C 8.244461 10.391839 6.482176 1.162487 9.106206 20 C 5.631034 7.867939 2.461142 5.389728 6.855042 21 C 6.548274 8.799763 3.730689 4.829853 7.728831 22 C 7.271395 9.522152 4.875023 3.508347 8.344812 23 C 7.191084 9.402587 5.085690 2.591201 8.171543 24 C 6.364138 8.534035 4.248324 3.508870 7.346144 25 C 5.531531 7.727910 2.867758 4.830974 6.646736 26 C 4.017556 4.363370 4.421440 11.335012 4.647091 27 C 4.389666 4.473332 5.177430 11.500564 4.769581 28 C 5.473573 5.047021 6.526685 12.813688 5.614672 29 C 6.165253 5.500881 7.201884 13.904815 6.287115 30 C 5.906963 5.407475 6.683474 13.777986 6.194155 31 C 4.901895 4.858134 5.358667 12.559369 5.423552 32 H 2.100222 2.150303 6.357768 9.659408 1.081906 33 H 3.230202 2.148954 6.155951 12.279592 3.145742 34 H 3.254511 5.039134 1.905310 8.155652 4.395750 35 H 5.082983 6.123225 3.320565 10.940958 6.138245 36 H 6.899883 8.926140 3.349440 7.712869 8.199918 37 H 6.920505 9.125616 4.072030 5.633698 8.125341 38 H 8.104761 10.336326 5.833600 3.491000 9.146934 39 H 6.620324 8.677957 4.888211 3.492308 7.481813 40 H 5.116001 7.206841 2.520821 5.645304 6.207845 41 H 4.181374 4.545571 4.920044 10.691874 4.576071 42 H 7.112475 6.226178 8.275213 14.906225 7.111665 43 H 6.703875 6.076761 7.445128 14.691535 6.962907 44 H 3.259709 3.955394 4.079934 10.964999 4.116297 45 H 2.521045 4.186135 2.760493 9.208795 3.749576 46 H 5.635030 6.959968 2.985494 9.629232 6.663201 47 H 6.634275 7.914948 3.468624 10.540134 7.738842 48 H 6.076769 6.932289 4.175757 11.318391 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380064 1.552339 0.000000 14 C 4.787470 2.541599 1.563881 0.000000 15 C 5.883342 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965565 2.518981 1.503247 2.479215 17 C 7.207021 4.782685 4.811562 3.912246 4.669246 18 C 6.669694 4.379737 4.263790 3.667442 4.342919 19 C 10.375067 8.959018 8.918547 8.913519 9.256425 20 C 7.386591 5.359563 5.275882 4.929713 5.473904 21 C 8.379746 6.405348 6.522713 6.142178 6.763160 22 C 9.259300 7.483799 7.588279 7.339735 7.878723 23 C 9.257285 7.670905 7.619831 7.537241 7.927620 24 C 8.368510 6.824753 6.587704 6.593361 6.867893 25 C 7.390823 5.626489 5.332573 5.231810 5.558158 26 C 3.299846 2.514513 1.523586 2.534755 2.994817 27 C 3.724558 3.582690 2.532715 3.619721 3.661289 28 C 4.385774 4.722856 3.806967 4.766734 4.653834 29 C 4.687434 5.082011 4.350900 5.121835 5.092996 30 C 4.351267 4.392920 3.848365 4.420314 4.634086 31 C 3.660245 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211507 6.628398 7.627684 33 H 1.081162 2.855833 3.585863 4.860544 5.904545 34 H 4.398175 2.662019 1.921868 2.469771 3.061716 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125468 5.740499 5.870845 4.948535 5.668846 37 H 8.625394 6.561828 6.816738 6.309100 7.040287 38 H 10.098915 8.346786 8.551120 8.270985 8.856985 39 H 8.615765 7.279946 6.927917 7.069105 7.210608 40 H 6.837856 5.136477 4.613976 4.607239 4.787257 41 H 4.019449 3.824102 2.724671 3.859932 3.813252 42 H 5.519607 6.130019 5.434767 6.172653 6.057069 43 H 4.996348 5.073721 4.697679 5.095524 5.347247 44 H 2.718734 1.091196 2.188471 2.809999 4.220992 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069174 4.220269 2.783101 2.168432 1.092506 47 H 6.834501 4.706990 3.511145 2.170116 1.092910 48 H 5.863058 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715870 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942216 3.762451 2.451143 2.423824 25 C 4.158090 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240603 5.749114 10.280742 6.755625 27 C 4.868213 7.229869 6.544556 10.511704 7.359634 28 C 6.122552 8.522671 7.897233 11.845929 8.739210 29 C 6.573673 8.983930 8.545517 12.897398 9.538583 30 C 5.869203 8.214723 7.958899 12.719313 9.088071 31 C 4.527933 6.853052 6.606898 11.479760 7.760381 32 H 6.768705 7.947566 7.061830 8.905586 7.158339 33 H 5.721194 7.616136 7.214113 11.288166 8.079309 34 H 2.422900 4.170341 3.155134 7.093133 3.768219 35 H 2.118887 4.261907 4.330377 9.796729 5.699575 36 H 3.489509 1.080635 2.215255 6.603773 2.939271 37 H 4.825919 2.737537 2.728299 4.581525 2.162659 38 H 6.862917 5.066090 4.646227 2.674004 3.406726 39 H 6.183362 5.881619 4.632053 2.674491 3.407310 40 H 3.779869 4.033605 2.685884 4.591030 2.151809 41 H 4.884955 7.125617 6.264540 9.746007 6.892772 42 H 7.638022 10.050821 9.622082 13.914807 10.608963 43 H 6.515101 8.776842 8.662127 13.614713 9.866076 44 H 3.376574 5.133004 5.001286 9.872373 6.121692 45 H 2.554306 3.921043 3.532120 8.118777 4.475662 46 H 2.763849 4.791634 4.182424 8.565458 5.078065 47 H 2.689321 4.480387 4.393036 9.430279 5.579059 48 H 3.434345 5.703688 5.399191 10.233741 6.521345 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427540 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029836 9.069983 9.021706 7.912368 6.702406 27 C 8.693022 9.599559 9.351461 8.128507 7.044670 28 C 10.075780 10.982451 10.709936 9.465143 8.405915 29 C 10.838890 11.845212 11.698926 10.508779 9.368197 30 C 10.322997 11.429351 11.445989 10.350512 9.120804 31 C 8.969674 10.099947 10.178108 9.135066 7.873477 32 H 7.941589 8.390475 8.112827 7.341143 6.832681 33 H 9.098808 10.063501 10.119945 9.215138 8.157256 34 H 5.100693 5.995083 5.839872 4.722013 3.527783 35 H 6.800798 8.069975 8.397399 7.540829 6.166308 36 H 2.928284 4.248913 5.272153 5.287101 4.290823 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243780 9.035662 8.656318 7.381296 6.398786 42 H 11.916171 12.911438 12.736228 11.525499 10.406921 43 H 11.054661 12.213217 12.312802 11.263166 10.000817 44 H 7.088490 8.245584 8.554959 7.776892 6.541052 45 H 5.419277 6.517920 6.812218 6.091282 4.901701 46 H 6.433152 7.420164 7.299479 6.144442 4.914587 47 H 6.774089 7.930469 8.086524 7.124193 5.812722 48 H 7.825950 8.928224 8.927632 7.816051 6.534583 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616412 5.599615 6.417000 7.179998 7.193845 33 H 3.148723 3.672860 4.081469 4.071349 3.593903 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294801 8.306128 9.593836 10.024555 9.210670 37 H 8.335356 9.139790 10.509595 11.159099 10.518748 38 H 10.049397 10.624548 12.009657 12.843044 12.381076 39 H 8.133812 8.164831 9.447049 10.583138 10.566942 40 H 5.881180 6.106824 7.445594 8.456929 8.301551 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930177 4.986493 4.051489 45 H 3.459966 4.486533 5.711442 6.135411 5.431571 46 H 3.321370 3.651438 4.732413 5.437934 5.220947 47 H 4.003990 4.723036 5.635121 5.956183 5.402029 48 H 2.662835 3.187477 3.923733 4.232051 3.844456 31 32 33 34 35 31 C 0.000000 32 H 6.461385 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027115 4.973624 0.000000 35 H 2.829544 7.117577 4.765971 3.474296 0.000000 36 H 7.850977 8.752858 8.539041 5.212959 5.205185 37 H 9.141985 8.404761 9.278305 5.630740 6.814899 38 H 11.035599 9.150764 10.906196 7.019715 8.938898 39 H 9.429020 7.387296 9.488413 5.010043 8.078564 40 H 7.113658 6.460584 7.566590 2.739850 5.624311 41 H 3.368901 5.262048 4.237079 3.170741 4.520415 42 H 3.389606 7.959810 4.838318 6.929723 6.060563 43 H 2.135761 7.983196 4.096215 6.552579 4.572747 44 H 2.806689 5.154058 2.676413 3.641913 2.556703 45 H 4.104507 4.599347 3.786178 2.555166 3.024892 46 H 4.246023 7.406217 6.245705 2.639169 3.062188 47 H 4.424282 8.587442 6.821978 3.870534 2.512195 48 H 3.062410 7.870329 5.725519 3.736729 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305435 0.000000 38 H 4.707908 2.456627 0.000000 39 H 6.301673 4.959124 4.305557 0.000000 40 H 4.763504 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801403 10.082419 7.315689 5.415804 42 H 11.087558 12.242225 13.914577 11.558330 9.475491 43 H 9.723629 11.167230 13.133720 11.531804 9.223287 44 H 6.023647 7.103533 9.054898 8.290297 6.096563 45 H 4.826165 5.525933 7.338592 6.660625 4.587238 46 H 5.803042 6.868188 8.444834 6.372266 4.036931 47 H 5.371097 6.958223 8.858618 7.544174 5.157686 48 H 6.700427 8.105700 9.917320 8.081522 5.697106 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986482 4.529726 0.000000 45 H 4.562570 7.194422 6.082959 1.772368 0.000000 46 H 3.490514 6.393075 6.056211 4.762102 4.404144 47 H 4.891497 6.870122 5.981905 4.903611 4.822736 48 H 3.550662 5.128926 4.541802 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303223 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9559981258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000025 0.000011 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000000570 0.000000331 2 9 0.000000365 0.000001062 0.000000623 3 9 -0.000000314 0.000000442 -0.000000080 4 8 -0.000000048 -0.000000041 -0.000000172 5 7 0.000000610 -0.000000228 0.000000533 6 7 0.000000535 -0.000000403 0.000000177 7 7 0.000001223 -0.000000373 0.000000491 8 7 -0.000000080 -0.000000056 -0.000000139 9 7 -0.000000433 -0.000002069 -0.000001130 10 6 0.000000840 -0.000000771 0.000000301 11 6 0.000000687 -0.000000274 0.000000626 12 6 0.000000598 0.000000234 0.000000323 13 6 0.000000019 0.000000492 0.000000165 14 6 -0.000000213 0.000000473 0.000000080 15 6 -0.000000572 0.000000887 -0.000000037 16 6 -0.000000253 0.000000472 0.000000164 17 6 -0.000000099 0.000000214 -0.000000031 18 6 -0.000000133 -0.000000031 -0.000000153 19 6 -0.000000500 -0.000001656 -0.000001054 20 6 -0.000000198 -0.000000538 -0.000000449 21 6 -0.000000090 -0.000000713 -0.000000333 22 6 -0.000000090 -0.000001176 -0.000000552 23 6 -0.000000274 -0.000001361 -0.000000738 24 6 -0.000000442 -0.000001123 -0.000000668 25 6 -0.000000430 -0.000000720 -0.000000569 26 6 0.000000004 0.000000534 0.000000266 27 6 -0.000000110 0.000000370 0.000000046 28 6 -0.000000274 0.000000681 0.000000086 29 6 -0.000000004 0.000000953 0.000000372 30 6 0.000000142 0.000001114 0.000000586 31 6 0.000000030 0.000000997 0.000000426 32 1 0.000000940 -0.000001054 0.000000219 33 1 0.000000834 0.000000289 0.000000640 34 1 -0.000000123 -0.000000211 -0.000000040 35 1 -0.000000025 0.000000912 0.000000345 36 1 -0.000000044 0.000000152 0.000000030 37 1 0.000000045 -0.000000591 -0.000000167 38 1 -0.000000073 -0.000001269 -0.000000549 39 1 -0.000000600 -0.000001277 -0.000000938 40 1 -0.000000458 -0.000000581 -0.000000583 41 1 -0.000000277 0.000000113 -0.000000121 42 1 -0.000000073 0.000001129 0.000000415 43 1 0.000000251 0.000001409 0.000000728 44 1 0.000000589 0.000000445 0.000000629 45 1 0.000000484 0.000000030 0.000000316 46 1 -0.000000690 0.000000544 -0.000000275 47 1 -0.000000702 0.000001001 -0.000000099 48 1 -0.000000595 0.000000999 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000606 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 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= -4.82D-11 DEPred=-2.16D-11 R= 2.23D+00 Trust test= 2.23D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00298 0.00323 0.00416 0.00602 Eigenvalues --- 0.00799 0.00957 0.01135 0.01402 0.01634 Eigenvalues --- 0.01806 0.01921 0.02044 0.02075 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02234 0.02238 Eigenvalues --- 0.02245 0.02262 0.02272 0.02297 0.02418 Eigenvalues --- 0.02496 0.02516 0.03251 0.04646 0.04678 Eigenvalues --- 0.04921 0.05155 0.05464 0.05557 0.05593 Eigenvalues --- 0.05800 0.05955 0.06742 0.06899 0.07259 Eigenvalues --- 0.07449 0.08558 0.08612 0.09808 0.12760 Eigenvalues --- 0.15107 0.15587 0.15769 0.15833 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16017 0.16083 0.16179 0.16845 0.18254 Eigenvalues --- 0.18984 0.19398 0.20806 0.22021 0.22089 Eigenvalues --- 0.22372 0.22935 0.23275 0.23387 0.23995 Eigenvalues --- 0.24364 0.24618 0.24799 0.24935 0.25003 Eigenvalues --- 0.25133 0.25314 0.25816 0.26036 0.27120 Eigenvalues --- 0.27778 0.29538 0.29817 0.30764 0.31470 Eigenvalues --- 0.32879 0.33720 0.34454 0.34507 0.34551 Eigenvalues --- 0.34661 0.34689 0.34818 0.35334 0.35419 Eigenvalues --- 0.35421 0.35473 0.35491 0.35495 0.35656 Eigenvalues --- 0.35779 0.35961 0.35989 0.36591 0.36924 Eigenvalues --- 0.40248 0.40440 0.41074 0.41997 0.42446 Eigenvalues --- 0.43006 0.44503 0.45517 0.45970 0.46728 Eigenvalues --- 0.46856 0.46963 0.47593 0.47793 0.48102 Eigenvalues --- 0.48426 0.49060 0.49336 0.51118 0.51968 Eigenvalues --- 0.52534 0.54041 0.54384 0.56559 0.59632 Eigenvalues --- 0.63157 0.68232 1.26452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-6.58635410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72809420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 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D102 0.01503 -0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.606320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976747 6.695598 2 9 0 -1.994332 10.815303 2.800161 3 9 0 2.387428 9.359493 -0.035677 4 8 0 1.081005 8.426310 4.480075 5 7 0 1.111724 11.204390 5.090344 6 7 0 2.122922 10.931870 5.939930 7 7 0 2.690456 12.624066 4.552353 8 7 0 -0.489790 7.380854 6.490493 9 7 0 3.765627 4.212198 11.970148 10 6 0 3.042705 11.807985 5.577979 11 6 0 1.467083 12.210264 4.272042 12 6 0 -0.110323 10.433978 5.116346 13 6 0 -0.055214 9.193693 4.184461 14 6 0 -1.352951 8.342997 4.379187 15 6 0 -1.366355 7.119124 3.456260 16 6 0 -1.476127 7.894302 5.808611 17 6 0 -2.183976 7.277369 8.050631 18 6 0 -0.864731 7.031734 7.769226 19 6 0 2.980447 4.692245 11.259921 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115425 6.360064 10.059235 22 6 0 0.815441 5.786391 10.908631 23 6 0 2.015159 5.281932 10.387159 24 6 0 2.268672 5.360001 9.011459 25 6 0 1.328013 5.933039 8.170799 26 6 0 0.069224 9.646552 2.735065 27 6 0 1.185622 9.289123 1.978591 28 6 0 1.300297 9.719484 0.666063 29 6 0 0.336646 10.505356 0.054532 30 6 0 -0.781842 10.868902 0.796896 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000352 11.863010 6.078384 33 1 0 0.811871 12.606931 3.508980 34 1 0 0.897431 7.979331 5.329612 35 1 0 -2.211486 8.977559 4.142632 36 1 0 -2.733968 7.070042 8.957436 37 1 0 -1.029323 6.766672 10.479627 38 1 0 0.623698 5.733822 11.974869 39 1 0 3.197038 4.969379 8.608660 40 1 0 1.518851 5.987155 7.104865 41 1 0 1.958415 8.674982 2.423760 42 1 0 0.460284 10.822964 -0.974649 43 1 0 -1.568519 11.481843 0.371003 44 1 0 -0.941628 11.084357 4.839493 45 1 0 -0.251109 10.109711 6.148895 46 1 0 -0.485595 6.498872 3.638247 47 1 0 -2.260931 6.517509 3.635834 48 1 0 -1.365845 7.427491 2.407927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916611 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792659 0.000000 5 N 5.441522 3.878649 5.595279 2.844486 0.000000 6 N 5.931753 5.179143 6.184675 3.081331 1.348549 7 N 7.626903 5.318744 5.639085 4.496300 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375465 9 N 9.342771 12.683327 13.135216 9.003729 10.161971 10 C 7.212074 5.837246 6.159353 4.060713 2.081057 11 C 6.590543 4.011701 5.246939 3.809284 1.344500 12 C 4.083916 3.009920 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874923 2.437470 3.842908 15 C 3.712534 3.806122 5.594977 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334065 9.519524 4.972830 5.920003 18 C 2.540625 6.346890 8.769921 4.068077 5.337963 19 C 8.183119 11.567533 12.236233 7.969783 9.163178 20 C 3.979654 7.629977 9.466834 4.744394 6.048684 21 C 4.695207 8.722019 10.824421 6.068595 7.047217 22 C 6.069208 9.946460 11.619641 6.954569 7.955813 23 C 6.759193 10.210620 11.198241 6.756730 7.996746 24 C 6.292590 9.301277 9.892457 5.598772 7.132359 25 C 4.977817 7.982370 8.955959 4.460814 6.109266 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418413 3.621645 2.346607 2.648171 3.654684 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922663 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999575 6.912357 6.800798 4.784149 3.123167 33 H 6.771569 3.403988 5.058935 4.300355 2.134888 34 H 4.096397 4.775265 5.736833 0.977344 3.241014 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244728 10.599357 6.036576 6.843726 37 H 4.419059 8.734808 11.356431 6.572862 7.302177 38 H 6.765842 10.809756 12.669232 7.976877 8.806927 39 H 7.118192 9.739805 9.728983 5.785601 7.456704 40 H 4.922037 7.360975 7.944459 3.609807 5.607458 41 H 6.555247 4.510749 2.588713 2.249470 3.771665 42 H 8.869206 4.502709 2.595632 5.990264 6.111793 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146613 2.310725 6.150207 3.359381 2.072098 45 H 3.494414 3.840665 6.765622 2.719068 2.043568 46 H 4.204343 4.648683 5.471301 2.622581 5.177057 47 H 3.462159 4.386394 6.569939 3.940152 5.954599 48 H 4.608852 3.467868 4.877590 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442871 6.431300 0.000000 9 N 9.176928 11.266730 7.627291 0.000000 10 C 1.320828 1.357194 5.736784 9.953815 0.000000 11 C 2.201424 1.321533 5.663398 11.336367 2.085638 12 C 2.431783 3.599852 3.369547 10.035344 3.470243 13 C 3.293510 4.409253 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724075 15 C 5.734170 6.925571 3.169138 10.357304 6.776941 16 C 4.711392 6.427228 1.304398 8.888105 5.982470 17 C 6.029910 8.036492 2.305430 7.756008 7.345658 18 C 5.242467 7.366261 1.377543 6.858406 6.548450 19 C 8.244427 10.391792 6.482176 1.162487 9.106157 20 C 5.631017 7.867922 2.461142 5.389728 6.855020 21 C 6.548304 8.799798 3.730694 4.829853 7.728861 22 C 7.271413 9.522171 4.875027 3.508347 8.344828 23 C 7.191054 9.402548 5.085691 2.591201 8.171501 24 C 6.364060 8.533942 4.248320 3.508870 7.346047 25 C 5.531453 7.727823 2.867752 4.830974 6.646645 26 C 4.017571 4.363368 4.421439 11.335005 4.647100 27 C 4.389687 4.473323 5.177427 11.500556 4.769593 28 C 5.473597 5.047018 6.526683 12.813679 5.614690 29 C 6.165275 5.500887 7.201882 13.904807 6.287135 30 C 5.906980 5.407486 6.683473 13.777980 6.194174 31 C 4.901908 4.858143 5.358667 12.559363 5.423566 32 H 2.100222 2.150303 6.357746 9.659343 1.081906 33 H 3.230202 2.148954 6.155942 12.279560 3.145742 34 H 3.254505 5.039110 1.905309 8.155646 4.395734 35 H 5.082982 6.123228 3.320565 10.940957 6.138245 36 H 6.899887 8.926159 3.349440 7.712875 8.199926 37 H 6.920576 9.125700 4.072040 5.633696 8.125417 38 H 8.104806 10.336378 5.833606 3.491000 9.146981 39 H 6.620207 8.677816 4.888204 3.492309 7.481670 40 H 5.115875 7.206702 2.520810 5.645303 6.207703 41 H 4.181394 4.545554 4.920040 10.691865 4.576078 42 H 7.112499 6.226186 8.275211 14.906217 7.111688 43 H 6.703891 6.076778 7.445128 14.691529 6.962927 44 H 3.259706 3.955400 4.079939 10.964993 4.116298 45 H 2.521039 4.186136 2.760492 9.208790 3.749572 46 H 5.635032 6.959950 2.985501 9.629244 6.663194 47 H 6.634275 7.914940 3.468628 10.540145 7.738838 48 H 6.076776 6.932282 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563880 0.000000 15 C 5.883331 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207040 4.782703 4.811569 3.912245 4.669238 18 C 6.669695 4.379746 4.263792 3.667442 4.342918 19 C 10.375034 8.959010 8.918543 8.913519 9.256433 20 C 7.386582 5.359566 5.275883 4.929713 5.473906 21 C 8.379784 6.405385 6.522733 6.142185 6.763155 22 C 9.259325 7.483827 7.588294 7.339741 7.878721 23 C 9.257258 7.670901 7.619828 7.537241 7.927627 24 C 8.368436 6.824717 6.587681 6.593357 6.867909 25 C 7.390752 5.626451 5.332548 5.231805 5.558173 26 C 3.299837 2.514513 1.523586 2.534754 2.994813 27 C 3.724540 3.582691 2.532715 3.619719 3.661283 28 C 4.385760 4.722857 3.806967 4.766732 4.653828 29 C 4.687429 5.082012 4.350900 5.121834 5.092989 30 C 4.351270 4.392920 3.848364 4.420314 4.634081 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628394 7.627682 33 H 1.081162 2.855835 3.585848 4.860540 5.904530 34 H 4.398153 2.662018 1.921868 2.469773 3.061720 35 H 4.898877 2.735720 2.167480 1.093485 2.153864 36 H 8.125493 5.740519 5.870852 4.948533 5.668836 37 H 8.625477 6.561896 6.816776 6.309113 7.040276 38 H 10.098968 8.346832 8.551146 8.270993 8.856979 39 H 8.615650 7.279886 6.927879 7.069097 7.210630 40 H 6.837737 5.136404 4.613927 4.607228 4.787284 41 H 4.019425 3.824103 2.724671 3.859929 3.813246 42 H 5.519603 6.130019 5.434766 6.172652 6.057063 43 H 4.996357 5.073721 4.697679 5.095525 5.347243 44 H 2.718741 1.091196 2.188472 2.810005 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069156 4.220269 2.783099 2.168432 1.092507 47 H 6.834494 4.706991 3.511144 2.170116 1.092910 48 H 5.863047 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755625 27 C 4.868212 7.229869 6.544555 10.511697 7.359631 28 C 6.122550 8.522672 7.897232 11.845922 8.739208 29 C 6.573673 8.983932 8.545518 12.897391 9.538582 30 C 5.869205 8.214728 7.958902 12.719308 9.088072 31 C 4.527935 6.853059 6.606901 11.479756 7.760382 32 H 6.768696 7.947564 7.061813 8.905526 7.158311 33 H 5.721198 7.616162 7.214119 11.288138 8.079305 34 H 2.422901 4.170344 3.155135 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779865 4.033615 2.685885 4.591029 2.151809 41 H 4.884952 7.125616 6.264537 9.745999 6.892768 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515104 8.776849 8.662131 13.614708 9.866078 44 H 3.376586 5.133030 5.001301 9.872369 6.121701 45 H 2.554310 3.921063 3.532131 8.118773 4.475668 46 H 2.763849 4.791627 4.182425 8.565469 5.078070 47 H 2.689319 4.480373 4.393032 9.430288 5.579060 48 H 3.434345 5.703681 5.399191 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029854 9.069998 9.021702 7.912345 6.702383 27 C 8.693038 9.599572 9.351456 8.128482 7.044644 28 C 10.075795 10.982463 10.709930 9.465119 8.405891 29 C 10.838907 11.845225 11.698921 10.508756 9.368174 30 C 10.323015 11.429366 11.445986 10.350491 9.120783 31 C 8.969693 10.099962 10.178105 9.135045 7.873456 32 H 7.941613 8.390485 8.112775 7.341033 6.832581 33 H 9.098850 10.063529 10.119924 9.215071 8.157193 34 H 5.100710 5.995095 5.839869 4.721990 3.527756 35 H 6.800804 8.069980 8.397398 7.540823 6.166302 36 H 2.928275 4.248909 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243794 9.035673 8.656312 7.381270 6.398759 42 H 11.916187 12.911451 12.736223 11.525476 10.406899 43 H 11.054680 12.213233 12.312800 11.263146 10.000798 44 H 7.088531 8.245616 8.554960 7.776862 6.541021 45 H 5.419319 6.517953 6.812217 6.091248 4.901664 46 H 6.433147 7.420162 7.299489 6.144463 4.914608 47 H 6.774073 7.930459 8.086531 7.124217 5.812747 48 H 7.825948 8.928224 8.927640 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616424 5.599633 6.417025 7.180025 7.193868 33 H 3.148700 3.672823 4.081432 4.071323 3.593892 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294806 8.306129 9.593837 10.024558 9.210675 37 H 8.335392 9.139822 10.509628 11.159133 10.518784 38 H 10.049422 10.624571 12.009679 12.843068 12.381101 39 H 8.133774 8.164790 9.447008 10.583099 10.566906 40 H 5.881136 6.106776 7.445550 8.456888 8.301513 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986489 4.051486 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651428 4.732403 5.437924 5.220939 47 H 4.003988 4.723031 5.635116 5.956178 5.402026 48 H 2.662832 3.187473 3.923727 4.232044 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461402 0.000000 33 H 3.094384 4.161931 0.000000 34 H 4.431121 5.027100 4.973600 0.000000 35 H 2.829546 7.117576 4.765978 3.474297 0.000000 36 H 7.850984 8.752859 8.539074 5.212962 5.205184 37 H 9.142023 8.404834 9.278391 5.630771 6.814913 38 H 11.035625 9.150808 10.906252 7.019736 8.938906 39 H 9.428985 7.387135 9.488306 5.010006 8.078554 40 H 7.113618 6.460432 7.566482 2.739791 5.624300 41 H 3.368901 5.262063 4.237038 3.170740 4.520414 42 H 3.389606 7.959840 4.838294 6.929722 6.060565 43 H 2.135761 7.983220 4.096215 6.552580 4.572749 44 H 2.806687 5.154058 2.676425 3.641915 2.556708 45 H 4.104505 4.599343 3.786184 2.555169 3.024886 46 H 4.246017 7.406212 6.245680 2.639174 3.062187 47 H 4.424280 8.587438 6.821969 3.870537 2.512196 48 H 3.062405 7.870333 5.725501 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305410 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301687 4.959123 4.305557 0.000000 40 H 4.763521 4.299983 4.958066 2.472565 0.000000 41 H 8.202634 8.801433 10.082439 7.315645 5.415753 42 H 11.087560 12.242258 13.914601 11.558291 9.475451 43 H 9.723636 11.167268 13.133746 11.531770 9.223251 44 H 6.023676 7.103606 9.054948 8.290244 6.096502 45 H 4.826186 5.526008 7.338642 6.660568 4.587167 46 H 5.803033 6.868176 8.444827 6.372295 4.036967 47 H 5.371080 6.958193 8.858598 7.544211 5.157732 48 H 6.700418 8.105694 9.917317 8.081540 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490504 6.393065 6.056204 4.762104 4.404146 47 H 4.891491 6.870117 5.981903 4.903616 4.822735 48 H 3.550660 5.128919 4.541796 4.411932 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564393322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000029 -0.000011 0.000017 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3278 3016. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2203. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2602 446. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000080 0.000000647 0.000000202 2 9 0.000000316 0.000001084 0.000000656 3 9 -0.000000351 0.000000479 -0.000000074 4 8 -0.000000159 0.000000001 -0.000000204 5 7 0.000000750 0.000000040 0.000000245 6 7 0.000000783 -0.000000586 0.000000424 7 7 0.000000721 -0.000000421 0.000000343 8 7 -0.000000360 0.000000120 -0.000000094 9 7 -0.000000471 -0.000002055 -0.000001154 10 6 0.000000825 -0.000000908 0.000000389 11 6 0.000000849 0.000000031 0.000000585 12 6 0.000000452 0.000000010 0.000000385 13 6 0.000000126 0.000000394 0.000000145 14 6 -0.000000131 0.000000621 0.000000167 15 6 -0.000000549 0.000000747 -0.000000089 16 6 0.000000028 0.000000370 0.000000008 17 6 0.000000016 0.000000223 0.000000017 18 6 -0.000000132 -0.000000244 -0.000000071 19 6 -0.000000303 -0.000001799 -0.000000886 20 6 -0.000000219 -0.000000497 -0.000000298 21 6 -0.000000070 -0.000000720 -0.000000439 22 6 -0.000000101 -0.000001087 -0.000000572 23 6 -0.000000439 -0.000001270 -0.000000755 24 6 -0.000000503 -0.000001143 -0.000000850 25 6 -0.000000369 -0.000000771 -0.000000522 26 6 0.000000035 0.000000551 0.000000212 27 6 -0.000000166 0.000000429 0.000000034 28 6 -0.000000190 0.000000573 0.000000203 29 6 -0.000000038 0.000001001 0.000000321 30 6 0.000000126 0.000001139 0.000000509 31 6 0.000000162 0.000000909 0.000000514 32 1 0.000000949 -0.000001041 0.000000234 33 1 0.000000900 0.000000201 0.000000755 34 1 -0.000000229 -0.000000102 -0.000000073 35 1 -0.000000015 0.000000917 0.000000344 36 1 0.000000012 0.000000149 0.000000086 37 1 0.000000059 -0.000000531 -0.000000180 38 1 -0.000000033 -0.000001253 -0.000000536 39 1 -0.000000598 -0.000001328 -0.000000918 40 1 -0.000000510 -0.000000625 -0.000000582 41 1 -0.000000286 0.000000153 -0.000000154 42 1 -0.000000064 0.000001132 0.000000401 43 1 0.000000229 0.000001419 0.000000731 44 1 0.000000611 0.000000448 0.000000549 45 1 0.000000475 0.000000055 0.000000391 46 1 -0.000000736 0.000000557 -0.000000294 47 1 -0.000000726 0.000000986 -0.000000103 48 1 -0.000000600 0.000000994 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000047 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 67 DE= 4.55D-12 DEPred=-2.61D-11 R=-1.74D-01 Trust test=-1.74D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00293 0.00322 0.00412 0.00588 Eigenvalues --- 0.00805 0.00961 0.01143 0.01398 0.01635 Eigenvalues --- 0.01806 0.01921 0.02045 0.02076 0.02080 Eigenvalues --- 0.02139 0.02150 0.02180 0.02188 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02233 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02296 0.02421 Eigenvalues --- 0.02496 0.02516 0.03254 0.04654 0.04678 Eigenvalues --- 0.04949 0.05161 0.05465 0.05555 0.05595 Eigenvalues --- 0.05814 0.05968 0.06742 0.06905 0.07271 Eigenvalues --- 0.07445 0.08573 0.08611 0.09825 0.12756 Eigenvalues --- 0.15065 0.15590 0.15777 0.15846 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16017 0.16083 0.16179 0.16822 0.18324 Eigenvalues --- 0.19018 0.19402 0.20836 0.22029 0.22172 Eigenvalues --- 0.22397 0.22941 0.23282 0.23396 0.23991 Eigenvalues --- 0.24373 0.24595 0.24798 0.24936 0.25005 Eigenvalues --- 0.25133 0.25314 0.25813 0.26059 0.27066 Eigenvalues --- 0.27774 0.29538 0.29810 0.30740 0.31464 Eigenvalues --- 0.32878 0.33713 0.34458 0.34506 0.34556 Eigenvalues --- 0.34677 0.34692 0.34820 0.35334 0.35420 Eigenvalues --- 0.35422 0.35473 0.35491 0.35495 0.35656 Eigenvalues --- 0.35784 0.35959 0.35985 0.36598 0.36929 Eigenvalues --- 0.40267 0.40439 0.41089 0.41997 0.42450 Eigenvalues --- 0.43010 0.44493 0.45518 0.46016 0.46722 Eigenvalues --- 0.46861 0.46963 0.47591 0.47796 0.48100 Eigenvalues --- 0.48407 0.49050 0.49355 0.51127 0.51982 Eigenvalues --- 0.52577 0.54044 0.54399 0.56546 0.59647 Eigenvalues --- 0.63142 0.68250 1.26475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.54961612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75914279D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91704 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 -0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 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D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.246936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976752 6.695598 2 9 0 -1.994332 10.815295 2.800160 3 9 0 2.387439 9.359509 -0.035672 4 8 0 1.081010 8.426309 4.480075 5 7 0 1.111716 11.204395 5.090344 6 7 0 2.122924 10.931875 5.939917 7 7 0 2.690426 12.624095 4.552357 8 7 0 -0.489787 7.380846 6.490490 9 7 0 3.765616 4.212178 11.970149 10 6 0 3.042694 11.808005 5.577969 11 6 0 1.467055 12.210284 4.272052 12 6 0 -0.110325 10.433973 5.116348 13 6 0 -0.055211 9.193689 4.184461 14 6 0 -1.352945 8.342989 4.379184 15 6 0 -1.366344 7.119115 3.456258 16 6 0 -1.476123 7.894296 5.808608 17 6 0 -2.183970 7.277376 8.050632 18 6 0 -0.864727 7.031733 7.769225 19 6 0 2.980439 4.692230 11.259922 20 6 0 0.122833 6.437033 8.679356 21 6 0 -0.115405 6.360104 10.059240 22 6 0 0.815458 5.786428 10.908637 23 6 0 2.015154 5.281922 10.387160 24 6 0 2.268648 5.359949 9.011454 25 6 0 1.327993 5.932991 8.170793 26 6 0 0.069229 9.646552 2.735066 27 6 0 1.185630 9.289130 1.978593 28 6 0 1.300306 9.719493 0.666066 29 6 0 0.336652 10.505362 0.054534 30 6 0 -0.781839 10.868902 0.796898 31 6 0 -0.894625 10.438573 2.108513 32 1 0 4.000345 11.863033 6.078366 33 1 0 0.811832 12.606954 3.509001 34 1 0 0.897435 7.979329 5.329611 35 1 0 -2.211481 8.977548 4.142626 36 1 0 -2.733961 7.070053 8.957439 37 1 0 -1.029284 6.766751 10.479635 38 1 0 0.623731 5.733892 11.974880 39 1 0 3.196998 4.969290 8.608651 40 1 0 1.518816 5.987076 7.104855 41 1 0 1.958424 8.674991 2.423762 42 1 0 0.460290 10.822973 -0.974646 43 1 0 -1.568518 11.481841 0.371004 44 1 0 -0.941636 11.084346 4.839496 45 1 0 -0.251107 10.109703 6.148897 46 1 0 -0.485583 6.498865 3.638247 47 1 0 -2.260919 6.517499 3.635829 48 1 0 -1.365830 7.427482 2.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916602 0.000000 3 F 8.710065 5.418595 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441510 3.878643 5.595276 2.844492 0.000000 6 N 5.931750 5.179137 6.184656 3.081329 1.348549 7 N 7.626890 5.318733 5.639090 4.496316 2.190275 8 N 2.553697 5.260953 7.401644 2.757202 4.375471 9 N 9.342770 12.683330 13.135225 9.003734 10.161988 10 C 7.212069 5.837236 6.159339 4.060719 2.081057 11 C 6.590526 4.011691 5.246953 3.809301 1.344500 12 C 4.083903 3.009920 5.825514 2.419677 1.444856 13 C 4.031215 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842908 15 C 3.712541 3.806124 5.594982 2.957447 5.049804 16 C 1.734592 4.225107 7.157483 2.930352 4.262577 17 C 1.713029 6.334058 9.519526 4.972828 5.919994 18 C 2.540625 6.346886 8.769923 4.068076 5.337962 19 C 8.183118 11.567534 12.236241 7.969787 9.163194 20 C 3.979654 7.629974 9.466838 4.744395 6.048689 21 C 4.695208 8.722003 10.824412 6.068582 7.047192 22 C 6.069209 9.946448 11.619636 6.954559 7.955795 23 C 6.759192 10.210620 11.198247 6.756733 7.996759 24 C 6.292589 9.301289 9.892476 5.598790 7.132402 25 C 4.977815 7.982383 8.955977 4.460834 6.109308 26 C 5.260945 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670624 29 C 7.835508 3.614969 2.350925 4.945902 5.142834 30 C 6.922658 2.342237 3.607737 4.796068 4.704443 31 C 5.602346 1.352646 4.066184 3.684650 3.674670 32 H 7.999574 6.912347 6.800776 4.784153 3.123166 33 H 6.771546 3.403977 5.058967 4.300377 2.134888 34 H 4.096395 4.775264 5.736835 0.977344 3.241021 35 H 2.843640 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244720 10.599358 6.036573 6.843715 37 H 4.419060 8.734779 11.356411 6.572838 7.302125 38 H 6.765843 10.809736 12.669219 7.976861 8.806893 39 H 7.118190 9.739828 9.729015 5.785631 7.456770 40 H 4.922033 7.360999 7.944491 3.609848 5.607531 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869204 4.502709 2.595631 5.990265 6.111787 43 H 7.364434 2.554682 4.507690 5.765478 5.434408 44 H 4.146592 2.310725 6.150209 3.359381 2.072097 45 H 3.494402 3.840668 6.765620 2.719066 2.043569 46 H 4.204350 4.648686 5.471309 2.622580 5.177061 47 H 3.462171 4.386395 6.569944 3.940151 5.954601 48 H 4.608858 3.467872 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442881 6.431312 0.000000 9 N 9.176953 11.266766 7.627291 0.000000 10 C 1.320828 1.357194 5.736798 9.953852 0.000000 11 C 2.201424 1.321532 5.663407 11.336392 2.085638 12 C 2.431784 3.599852 3.369546 10.035350 3.470243 13 C 3.293507 4.409258 2.965304 10.001556 4.286435 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925577 3.169135 10.357299 6.776943 16 C 4.711397 6.427231 1.304397 8.888105 5.982475 17 C 6.029910 8.036484 2.305430 7.756006 7.345657 18 C 5.242474 7.366266 1.377543 6.858406 6.548459 19 C 8.244450 10.391825 6.482176 1.162487 9.106191 20 C 5.631029 7.867934 2.461142 5.389728 6.855036 21 C 6.548284 8.799775 3.730691 4.829853 7.728842 22 C 7.271401 9.522158 4.875024 3.508347 8.344818 23 C 7.191074 9.402576 5.085691 2.591201 8.171530 24 C 6.364113 8.534007 4.248323 3.508870 7.346114 25 C 5.531507 7.727884 2.867757 4.830974 6.646708 26 C 4.017560 4.363369 4.421440 11.335010 4.647092 27 C 4.389672 4.473329 5.177430 11.500563 4.769583 28 C 5.473580 5.047020 6.526685 12.813687 5.614676 29 C 6.165258 5.500881 7.201884 13.904814 6.287119 30 C 5.906967 5.407477 6.683474 13.777985 6.194159 31 C 4.901898 4.858135 5.358667 12.559367 5.423555 32 H 2.100222 2.150303 6.357761 9.659389 1.081906 33 H 3.230202 2.148954 6.155948 12.279582 3.145742 34 H 3.254508 5.039127 1.905310 8.155650 4.395745 35 H 5.082983 6.123225 3.320565 10.940958 6.138244 36 H 6.899886 8.926147 3.349440 7.712870 8.199923 37 H 6.920528 9.125643 4.072033 5.633697 8.125366 38 H 8.104775 10.336342 5.833602 3.491000 9.146950 39 H 6.620287 8.677913 4.888209 3.492308 7.481769 40 H 5.115962 7.206799 2.520818 5.645304 6.207801 41 H 4.181379 4.545566 4.920043 10.691873 4.576072 42 H 7.112481 6.226180 8.275212 14.906224 7.111671 43 H 6.703879 6.076764 7.445128 14.691533 6.962912 44 H 3.259708 3.955395 4.079934 10.964995 4.116297 45 H 2.521044 4.186135 2.760492 9.208792 3.749575 46 H 5.635030 6.959962 2.985497 9.629238 6.663199 47 H 6.634275 7.914945 3.468626 10.540138 7.738841 48 H 6.076771 6.932287 4.175760 11.318395 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883339 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965567 2.518982 1.503247 2.479215 17 C 7.207027 4.782691 4.811565 3.912246 4.669243 18 C 6.669695 4.379739 4.263791 3.667442 4.342919 19 C 10.375057 8.959014 8.918546 8.913519 9.256429 20 C 7.386589 5.359563 5.275882 4.929713 5.473905 21 C 8.379757 6.405358 6.522719 6.142180 6.763159 22 C 9.259308 7.483807 7.588283 7.339737 7.878723 23 C 9.257276 7.670903 7.619830 7.537241 7.927623 24 C 8.368488 6.824741 6.587697 6.593360 6.867899 25 C 7.390801 5.626476 5.332566 5.231809 5.558164 26 C 3.299844 2.514513 1.523586 2.534754 2.994816 27 C 3.724553 3.582690 2.532715 3.619721 3.661287 28 C 4.385770 4.722856 3.806967 4.766733 4.653832 29 C 4.687433 5.082012 4.350900 5.121835 5.092994 30 C 4.351267 4.392920 3.848365 4.420314 4.634085 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211507 6.628397 7.627683 33 H 1.081162 2.855834 3.585859 4.860543 5.904541 34 H 4.398168 2.662018 1.921868 2.469772 3.061717 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125476 5.740505 5.870848 4.948534 5.668843 37 H 8.625419 6.561848 6.816749 6.309104 7.040284 38 H 10.098931 8.346799 8.551128 8.270988 8.856984 39 H 8.615730 7.279926 6.927905 7.069103 7.210616 40 H 6.837820 5.136454 4.613961 4.607236 4.787267 41 H 4.019443 3.824102 2.724671 3.859931 3.813250 42 H 5.519606 6.130019 5.434767 6.172652 6.057067 43 H 4.996349 5.073721 4.697679 5.095524 5.347246 44 H 2.718735 1.091196 2.188471 2.810000 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069169 4.220269 2.783100 2.168432 1.092506 47 H 6.834499 4.706990 3.511145 2.170116 1.092910 48 H 5.863055 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280741 6.755625 27 C 4.868213 7.229869 6.544557 10.511703 7.359634 28 C 6.122551 8.522671 7.897233 11.845928 8.739210 29 C 6.573673 8.983931 8.545518 12.897397 9.538583 30 C 5.869204 8.214724 7.958900 12.719312 9.088071 31 C 4.527934 6.853054 6.606899 11.479759 7.760381 32 H 6.768703 7.947568 7.061826 8.905569 7.158332 33 H 5.721195 7.616144 7.214115 11.288157 8.079308 34 H 2.422900 4.170342 3.155134 7.093132 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825921 2.737534 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881621 4.632053 2.674491 3.407310 40 H 3.779868 4.033608 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264540 9.746006 6.892772 42 H 7.638022 10.050822 9.622082 13.914806 10.608963 43 H 6.515102 8.776844 8.662128 13.614711 9.866076 44 H 3.376577 5.133012 5.001290 9.872370 6.121694 45 H 2.554308 3.921050 3.532123 8.118774 4.475663 46 H 2.763849 4.791632 4.182425 8.565464 5.078068 47 H 2.689320 4.480382 4.393035 9.430283 5.579060 48 H 3.434345 5.703686 5.399192 10.233744 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029842 9.069988 9.021705 7.912361 6.702399 27 C 8.693028 9.599564 9.351461 8.128501 7.044663 28 C 10.075785 10.982456 10.709935 9.465137 8.405909 29 C 10.838895 11.845216 11.698925 10.508773 9.368191 30 C 10.323002 11.429356 11.445988 10.350506 9.120798 31 C 8.969679 10.099952 10.178107 9.135060 7.873471 32 H 7.941598 8.390480 8.112812 7.341109 6.832651 33 H 9.098820 10.063509 10.119938 9.215118 8.157237 34 H 5.100698 5.995087 5.839872 4.722007 3.527775 35 H 6.800799 8.069976 8.397398 7.540827 6.166307 36 H 2.928281 4.248911 5.272154 5.287104 4.290826 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243785 9.035667 8.656318 7.381289 6.398779 42 H 11.916176 12.911442 12.736227 11.525493 10.406916 43 H 11.054666 12.213222 12.312801 11.263160 10.000811 44 H 7.088501 8.245592 8.554958 7.776881 6.541041 45 H 5.419289 6.517929 6.812216 6.091270 4.901688 46 H 6.433151 7.420164 7.299483 6.144450 4.914595 47 H 6.774084 7.930467 8.086527 7.124201 5.812731 48 H 7.825950 8.928225 8.927636 7.816056 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616414 5.599619 6.417005 7.180004 7.193850 33 H 3.148717 3.672851 4.081460 4.071342 3.593900 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294803 8.306129 9.593837 10.024556 9.210671 37 H 8.335367 9.139800 10.509606 11.159109 10.518758 38 H 10.049405 10.624556 12.009664 12.843052 12.381084 39 H 8.133801 8.164820 9.447038 10.583127 10.566932 40 H 5.881167 6.106810 7.445582 8.456917 8.301540 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321368 3.651435 4.732410 5.437931 5.220944 47 H 4.003990 4.723035 5.635120 5.956181 5.402029 48 H 2.662835 3.187476 3.923731 4.232049 3.844454 31 32 33 34 35 31 C 0.000000 32 H 6.461389 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027111 4.973617 0.000000 35 H 2.829544 7.117576 4.765972 3.474296 0.000000 36 H 7.850979 8.752862 8.539051 5.212960 5.205185 37 H 9.141996 8.404786 9.278331 5.630749 6.814902 38 H 11.035607 9.150780 10.906212 7.019722 8.938900 39 H 9.429010 7.387246 9.488380 5.010033 8.078561 40 H 7.113646 6.460537 7.566557 2.739832 5.624308 41 H 3.368901 5.262051 4.237069 3.170742 4.520414 42 H 3.389606 7.959817 4.838312 6.929723 6.060563 43 H 2.135761 7.983202 4.096214 6.552579 4.572747 44 H 2.806689 5.154059 2.676416 3.641912 2.556704 45 H 4.104506 4.599346 3.786179 2.555166 3.024891 46 H 4.246022 7.406215 6.245698 2.639171 3.062187 47 H 4.424282 8.587441 6.821975 3.870535 2.512196 48 H 3.062409 7.870329 5.725514 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305427 0.000000 38 H 4.707905 2.456627 0.000000 39 H 6.301677 4.959124 4.305557 0.000000 40 H 4.763509 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801413 10.082426 7.315677 5.415790 42 H 11.087559 12.242235 13.914585 11.558320 9.475480 43 H 9.723631 11.167241 13.133728 11.531794 9.223276 44 H 6.023656 7.103554 9.054912 8.290279 6.096543 45 H 4.826172 5.525955 7.338606 6.660606 4.587215 46 H 5.803039 6.868185 8.444833 6.372277 4.036944 47 H 5.371091 6.958213 8.858612 7.544187 5.157702 48 H 6.700424 8.105698 9.917320 8.081529 5.697115 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986481 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490511 6.393072 6.056209 4.762102 4.404145 47 H 4.891496 6.870121 5.981905 4.903612 4.822736 48 H 3.550661 5.128924 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561164013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000021 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3623 145. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2602 446. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 0.000000583 0.000000306 2 9 0.000000331 0.000001080 0.000000639 3 9 -0.000000332 0.000000451 -0.000000068 4 8 -0.000000056 -0.000000042 -0.000000135 5 7 0.000000484 -0.000000298 0.000000500 6 7 0.000000631 -0.000000449 0.000000199 7 7 0.000001200 -0.000000480 0.000000626 8 7 -0.000000115 -0.000000014 -0.000000246 9 7 -0.000000462 -0.000002050 -0.000001153 10 6 0.000000878 -0.000000608 0.000000202 11 6 0.000000851 -0.000000152 0.000000600 12 6 0.000000497 0.000000225 0.000000359 13 6 -0.000000018 0.000000400 0.000000152 14 6 -0.000000206 0.000000566 0.000000125 15 6 -0.000000572 0.000000862 -0.000000048 16 6 -0.000000178 0.000000438 0.000000127 17 6 -0.000000165 0.000000198 0.000000015 18 6 -0.000000160 -0.000000026 -0.000000124 19 6 -0.000000420 -0.000001713 -0.000000984 20 6 -0.000000185 -0.000000555 -0.000000393 21 6 -0.000000118 -0.000000709 -0.000000304 22 6 -0.000000136 -0.000001152 -0.000000547 23 6 -0.000000278 -0.000001360 -0.000000737 24 6 -0.000000430 -0.000001132 -0.000000708 25 6 -0.000000405 -0.000000722 -0.000000608 26 6 -0.000000001 0.000000554 0.000000254 27 6 -0.000000143 0.000000389 0.000000057 28 6 -0.000000226 0.000000656 0.000000091 29 6 -0.000000023 0.000000962 0.000000371 30 6 0.000000136 0.000001121 0.000000563 31 6 0.000000106 0.000000952 0.000000448 32 1 0.000000889 -0.000001068 0.000000205 33 1 0.000000803 0.000000269 0.000000625 34 1 -0.000000114 -0.000000182 -0.000000096 35 1 -0.000000016 0.000000893 0.000000347 36 1 -0.000000026 0.000000158 0.000000031 37 1 0.000000060 -0.000000578 -0.000000175 38 1 -0.000000067 -0.000001260 -0.000000534 39 1 -0.000000591 -0.000001293 -0.000000946 40 1 -0.000000472 -0.000000585 -0.000000590 41 1 -0.000000264 0.000000114 -0.000000126 42 1 -0.000000070 0.000001130 0.000000411 43 1 0.000000247 0.000001411 0.000000730 44 1 0.000000595 0.000000452 0.000000616 45 1 0.000000487 0.000000022 0.000000333 46 1 -0.000000696 0.000000538 -0.000000277 47 1 -0.000000697 0.000001008 -0.000000097 48 1 -0.000000595 0.000000996 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000043 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 68 DE= 5.78D-11 DEPred=-1.25D-11 R=-4.63D+00 Trust test=-4.63D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00297 0.00323 0.00415 0.00603 Eigenvalues --- 0.00800 0.00956 0.01135 0.01401 0.01635 Eigenvalues --- 0.01806 0.01921 0.02044 0.02075 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02234 0.02238 Eigenvalues --- 0.02245 0.02262 0.02272 0.02297 0.02418 Eigenvalues --- 0.02496 0.02517 0.03252 0.04649 0.04678 Eigenvalues --- 0.04922 0.05156 0.05467 0.05557 0.05594 Eigenvalues --- 0.05803 0.05955 0.06744 0.06901 0.07265 Eigenvalues --- 0.07449 0.08562 0.08612 0.09815 0.12762 Eigenvalues --- 0.15107 0.15592 0.15772 0.15833 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16017 0.16083 0.16180 0.16842 0.18258 Eigenvalues --- 0.18991 0.19398 0.20835 0.22022 0.22100 Eigenvalues --- 0.22369 0.22940 0.23271 0.23388 0.23995 Eigenvalues --- 0.24364 0.24611 0.24798 0.24937 0.25004 Eigenvalues --- 0.25134 0.25316 0.25815 0.26041 0.27097 Eigenvalues --- 0.27780 0.29543 0.29816 0.30758 0.31475 Eigenvalues --- 0.32884 0.33715 0.34454 0.34506 0.34552 Eigenvalues --- 0.34657 0.34689 0.34819 0.35334 0.35419 Eigenvalues --- 0.35421 0.35474 0.35491 0.35495 0.35658 Eigenvalues --- 0.35781 0.35965 0.35997 0.36601 0.36932 Eigenvalues --- 0.40257 0.40439 0.41071 0.41996 0.42449 Eigenvalues --- 0.43010 0.44504 0.45517 0.45987 0.46728 Eigenvalues --- 0.46849 0.46964 0.47594 0.47790 0.48101 Eigenvalues --- 0.48420 0.49073 0.49332 0.51129 0.51947 Eigenvalues --- 0.52528 0.54041 0.54380 0.56555 0.59630 Eigenvalues --- 0.63194 0.68237 1.26467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.14680370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74159257D-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 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 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 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.201220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976747 6.695598 2 9 0 -1.994332 10.815303 2.800161 3 9 0 2.387429 9.359494 -0.035676 4 8 0 1.081005 8.426309 4.480075 5 7 0 1.111724 11.204390 5.090344 6 7 0 2.122923 10.931870 5.939929 7 7 0 2.690455 12.624067 4.552353 8 7 0 -0.489790 7.380853 6.490493 9 7 0 3.765627 4.212197 11.970148 10 6 0 3.042705 11.807986 5.577978 11 6 0 1.467081 12.210265 4.272042 12 6 0 -0.110323 10.433978 5.116346 13 6 0 -0.055214 9.193693 4.184461 14 6 0 -1.352951 8.342996 4.379187 15 6 0 -1.366355 7.119124 3.456260 16 6 0 -1.476127 7.894302 5.808611 17 6 0 -2.183976 7.277369 8.050631 18 6 0 -0.864731 7.031734 7.769226 19 6 0 2.980447 4.692245 11.259921 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115424 6.360064 10.059235 22 6 0 0.815441 5.786391 10.908631 23 6 0 2.015159 5.281932 10.387159 24 6 0 2.268671 5.360000 9.011459 25 6 0 1.328012 5.933038 8.170799 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185622 9.289124 1.978592 28 6 0 1.300298 9.719484 0.666063 29 6 0 0.336646 10.505356 0.054532 30 6 0 -0.781842 10.868902 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000352 11.863011 6.078382 33 1 0 0.811869 12.606932 3.508981 34 1 0 0.897431 7.979331 5.329612 35 1 0 -2.211485 8.977558 4.142632 36 1 0 -2.733968 7.070042 8.957436 37 1 0 -1.029322 6.766673 10.479627 38 1 0 0.623699 5.733823 11.974870 39 1 0 3.197037 4.969377 8.608660 40 1 0 1.518850 5.987154 7.104865 41 1 0 1.958415 8.674983 2.423760 42 1 0 0.460284 10.822965 -0.974649 43 1 0 -1.568519 11.481843 0.371003 44 1 0 -0.941628 11.084357 4.839493 45 1 0 -0.251109 10.109710 6.148896 46 1 0 -0.485595 6.498871 3.638247 47 1 0 -2.260931 6.517509 3.635834 48 1 0 -1.365845 7.427491 2.407927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916611 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792659 0.000000 5 N 5.441521 3.878649 5.595279 2.844487 0.000000 6 N 5.931753 5.179143 6.184674 3.081331 1.348549 7 N 7.626902 5.318744 5.639085 4.496301 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375465 9 N 9.342771 12.683327 13.135216 9.003729 10.161971 10 C 7.212075 5.837245 6.159352 4.060714 2.081057 11 C 6.590542 4.011700 5.246940 3.809285 1.344500 12 C 4.083916 3.009920 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874923 2.437470 3.842908 15 C 3.712534 3.806122 5.594978 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334065 9.519525 4.972830 5.920003 18 C 2.540625 6.346890 8.769921 4.068077 5.337963 19 C 8.183119 11.567533 12.236234 7.969783 9.163179 20 C 3.979654 7.629977 9.466834 4.744394 6.048685 21 C 4.695207 8.722018 10.824421 6.068595 7.047217 22 C 6.069208 9.946460 11.619642 6.954569 7.955813 23 C 6.759193 10.210620 11.198241 6.756730 7.996747 24 C 6.292590 9.301277 9.892458 5.598772 7.132360 25 C 4.977817 7.982371 8.955959 4.460814 6.109267 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648171 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922663 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999576 6.912356 6.800796 4.784150 3.123167 33 H 6.771568 3.403987 5.058937 4.300356 2.134888 34 H 4.096397 4.775264 5.736833 0.977344 3.241014 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244728 10.599357 6.036576 6.843726 37 H 4.419059 8.734807 11.356431 6.572861 7.302177 38 H 6.765842 10.809755 12.669232 7.976877 8.806927 39 H 7.118192 9.739806 9.728984 5.785602 7.456706 40 H 4.922037 7.360975 7.944460 3.609808 5.607459 41 H 6.555247 4.510749 2.588713 2.249470 3.771665 42 H 8.869206 4.502709 2.595632 5.990264 6.111792 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146612 2.310725 6.150207 3.359381 2.072098 45 H 3.494414 3.840666 6.765622 2.719068 2.043568 46 H 4.204343 4.648683 5.471301 2.622581 5.177058 47 H 3.462160 4.386394 6.569940 3.940152 5.954599 48 H 4.608852 3.467868 4.877591 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442871 6.431301 0.000000 9 N 9.176929 11.266732 7.627291 0.000000 10 C 1.320828 1.357194 5.736785 9.953817 0.000000 11 C 2.201424 1.321532 5.663399 11.336368 2.085638 12 C 2.431783 3.599852 3.369546 10.035344 3.470243 13 C 3.293510 4.409253 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724075 15 C 5.734170 6.925571 3.169138 10.357304 6.776941 16 C 4.711393 6.427229 1.304398 8.888105 5.982471 17 C 6.029910 8.036492 2.305430 7.756008 7.345658 18 C 5.242468 7.366262 1.377543 6.858406 6.548451 19 C 8.244428 10.391794 6.482176 1.162487 9.106159 20 C 5.631018 7.867923 2.461142 5.389728 6.855021 21 C 6.548304 8.799798 3.730694 4.829853 7.728861 22 C 7.271414 9.522172 4.875027 3.508347 8.344829 23 C 7.191055 9.402550 5.085691 2.591201 8.171503 24 C 6.364061 8.533944 4.248320 3.508870 7.346049 25 C 5.531455 7.727825 2.867752 4.830974 6.646647 26 C 4.017570 4.363368 4.421439 11.335006 4.647099 27 C 4.389686 4.473323 5.177427 11.500557 4.769592 28 C 5.473596 5.047018 6.526683 12.813680 5.614689 29 C 6.165274 5.500886 7.201882 13.904807 6.287134 30 C 5.906979 5.407486 6.683473 13.777980 6.194173 31 C 4.901908 4.858142 5.358667 12.559363 5.423565 32 H 2.100222 2.150303 6.357747 9.659346 1.081906 33 H 3.230202 2.148954 6.155942 12.279561 3.145742 34 H 3.254505 5.039111 1.905309 8.155646 4.395734 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899888 8.926159 3.349440 7.712875 8.199927 37 H 6.920576 9.125699 4.072040 5.633696 8.125417 38 H 8.104806 10.336378 5.833606 3.491000 9.146982 39 H 6.620209 8.677818 4.888204 3.492309 7.481672 40 H 5.115877 7.206705 2.520811 5.645303 6.207705 41 H 4.181393 4.545554 4.920040 10.691866 4.576078 42 H 7.112498 6.226186 8.275211 14.906217 7.111687 43 H 6.703891 6.076777 7.445128 14.691529 6.962926 44 H 3.259706 3.955399 4.079938 10.964993 4.116298 45 H 2.521040 4.186136 2.760492 9.208790 3.749573 46 H 5.635032 6.959951 2.985501 9.629244 6.663194 47 H 6.634275 7.914940 3.468628 10.540145 7.738838 48 H 6.076776 6.932282 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883331 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207040 4.782703 4.811569 3.912245 4.669238 18 C 6.669695 4.379745 4.263792 3.667443 4.342918 19 C 10.375035 8.959010 8.918543 8.913519 9.256433 20 C 7.386583 5.359566 5.275883 4.929713 5.473907 21 C 8.379784 6.405384 6.522733 6.142185 6.763155 22 C 9.259325 7.483827 7.588294 7.339741 7.878721 23 C 9.257259 7.670901 7.619828 7.537241 7.927627 24 C 8.368438 6.824717 6.587682 6.593357 6.867909 25 C 7.390753 5.626451 5.332549 5.231805 5.558174 26 C 3.299837 2.514513 1.523586 2.534754 2.994813 27 C 3.724541 3.582691 2.532715 3.619720 3.661283 28 C 4.385760 4.722856 3.806967 4.766732 4.653828 29 C 4.687429 5.082012 4.350900 5.121834 5.092990 30 C 4.351270 4.392920 3.848364 4.420314 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855835 3.585849 4.860540 5.904531 34 H 4.398154 2.662018 1.921868 2.469773 3.061721 35 H 4.898877 2.735720 2.167480 1.093485 2.153864 36 H 8.125492 5.740518 5.870852 4.948534 5.668837 37 H 8.625476 6.561895 6.816775 6.309113 7.040277 38 H 10.098968 8.346831 8.551145 8.270993 8.856979 39 H 8.615652 7.279886 6.927879 7.069097 7.210630 40 H 6.837739 5.136405 4.613928 4.607229 4.787284 41 H 4.019425 3.824103 2.724671 3.859929 3.813247 42 H 5.519603 6.130019 5.434766 6.172652 6.057063 43 H 4.996356 5.073721 4.697679 5.095525 5.347243 44 H 2.718741 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069157 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863047 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280737 6.755625 27 C 4.868212 7.229869 6.544556 10.511697 7.359632 28 C 6.122550 8.522672 7.897232 11.845922 8.739208 29 C 6.573673 8.983932 8.545518 12.897391 9.538582 30 C 5.869205 8.214728 7.958902 12.719308 9.088072 31 C 4.527935 6.853059 6.606901 11.479756 7.760382 32 H 6.768696 7.947565 7.061814 8.905529 7.158313 33 H 5.721198 7.616161 7.214119 11.288139 8.079305 34 H 2.422901 4.170344 3.155135 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779865 4.033615 2.685885 4.591029 2.151809 41 H 4.884952 7.125616 6.264537 9.745999 6.892768 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776849 8.662131 13.614708 9.866078 44 H 3.376586 5.133030 5.001301 9.872369 6.121701 45 H 2.554310 3.921062 3.532130 8.118773 4.475668 46 H 2.763849 4.791627 4.182425 8.565470 5.078070 47 H 2.689319 4.480373 4.393033 9.430288 5.579061 48 H 3.434345 5.703681 5.399192 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029854 9.069998 9.021702 7.912346 6.702383 27 C 8.693038 9.599572 9.351456 8.128483 7.044645 28 C 10.075795 10.982464 10.709930 9.465119 8.405891 29 C 10.838907 11.845225 11.698921 10.508756 9.368175 30 C 10.323015 11.429366 11.445986 10.350491 9.120783 31 C 8.969693 10.099962 10.178105 9.135046 7.873456 32 H 7.941614 8.390487 8.112777 7.341036 6.832583 33 H 9.098849 10.063529 10.119925 9.215073 8.157194 34 H 5.100710 5.995095 5.839869 4.721991 3.527756 35 H 6.800804 8.069980 8.397398 7.540823 6.166302 36 H 2.928275 4.248909 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243794 9.035673 8.656312 7.381270 6.398760 42 H 11.916187 12.911451 12.736223 11.525477 10.406900 43 H 11.054680 12.213232 12.312800 11.263147 10.000798 44 H 7.088530 8.245615 8.554959 7.776862 6.541021 45 H 5.419318 6.517952 6.812217 6.091248 4.901664 46 H 6.433147 7.420163 7.299489 6.144463 4.914608 47 H 6.774073 7.930459 8.086532 7.124217 5.812747 48 H 7.825948 8.928224 8.927640 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616424 5.599632 6.417024 7.180023 7.193867 33 H 3.148701 3.672825 4.081434 4.071324 3.593893 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294806 8.306129 9.593837 10.024558 9.210675 37 H 8.335391 9.139822 10.509627 11.159133 10.518783 38 H 10.049422 10.624571 12.009679 12.843068 12.381101 39 H 8.133774 8.164790 9.447009 10.583100 10.566907 40 H 5.881136 6.106777 7.445551 8.456888 8.301513 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986489 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321364 3.651429 4.732403 5.437924 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402026 48 H 2.662832 3.187474 3.923728 4.232044 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461401 0.000000 33 H 3.094384 4.161930 0.000000 34 H 4.431121 5.027101 4.973601 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850984 8.752860 8.539073 5.212962 5.205184 37 H 9.142022 8.404835 9.278390 5.630771 6.814912 38 H 11.035625 9.150809 10.906251 7.019736 8.938906 39 H 9.428985 7.387138 9.488309 5.010007 8.078554 40 H 7.113619 6.460434 7.566483 2.739791 5.624300 41 H 3.368901 5.262061 4.237039 3.170740 4.520414 42 H 3.389606 7.959838 4.838295 6.929723 6.060565 43 H 2.135761 7.983219 4.096215 6.552580 4.572749 44 H 2.806687 5.154058 2.676425 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024886 46 H 4.246017 7.406212 6.245681 2.639174 3.062187 47 H 4.424280 8.587438 6.821969 3.870537 2.512196 48 H 3.062405 7.870333 5.725502 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305410 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301687 4.959123 4.305557 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801433 10.082439 7.315646 5.415753 42 H 11.087560 12.242258 13.914601 11.558292 9.475452 43 H 9.723636 11.167267 13.133746 11.531770 9.223251 44 H 6.023675 7.103605 9.054947 8.290244 6.096503 45 H 4.826186 5.526007 7.338641 6.660569 4.587167 46 H 5.803033 6.868176 8.444828 6.372295 4.036967 47 H 5.371081 6.958193 8.858599 7.544211 5.157732 48 H 6.700418 8.105694 9.917317 8.081541 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490505 6.393065 6.056204 4.762104 4.404146 47 H 4.891492 6.870117 5.981903 4.903616 4.822735 48 H 3.550660 5.128919 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564061908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000021 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 975. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2370 2261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 2854 2395. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 0.000000645 0.000000208 2 9 0.000000319 0.000001078 0.000000656 3 9 -0.000000351 0.000000477 -0.000000068 4 8 -0.000000136 -0.000000001 -0.000000171 5 7 0.000000719 0.000000030 0.000000239 6 7 0.000000810 -0.000000648 0.000000452 7 7 0.000000719 -0.000000485 0.000000424 8 7 -0.000000252 0.000000093 -0.000000114 9 7 -0.000000391 -0.000002103 -0.000001082 10 6 0.000000841 -0.000000801 0.000000317 11 6 0.000000871 0.000000077 0.000000530 12 6 0.000000423 0.000000046 0.000000378 13 6 0.000000098 0.000000349 0.000000148 14 6 -0.000000130 0.000000620 0.000000176 15 6 -0.000000566 0.000000766 -0.000000086 16 6 -0.000000100 0.000000402 -0.000000006 17 6 -0.000000015 0.000000229 -0.000000008 18 6 -0.000000164 -0.000000238 -0.000000013 19 6 -0.000000631 -0.000001596 -0.000001180 20 6 -0.000000212 -0.000000500 -0.000000332 21 6 -0.000000067 -0.000000722 -0.000000361 22 6 0.000000060 -0.000001161 -0.000000619 23 6 -0.000000307 -0.000001349 -0.000000672 24 6 -0.000000513 -0.000001170 -0.000000636 25 6 -0.000000323 -0.000000796 -0.000000530 26 6 0.000000031 0.000000563 0.000000211 27 6 -0.000000152 0.000000423 0.000000028 28 6 -0.000000188 0.000000588 0.000000183 29 6 -0.000000035 0.000000992 0.000000332 30 6 0.000000130 0.000001138 0.000000511 31 6 0.000000144 0.000000921 0.000000509 32 1 0.000000942 -0.000001061 0.000000242 33 1 0.000000889 0.000000199 0.000000758 34 1 -0.000000221 -0.000000102 -0.000000097 35 1 -0.000000011 0.000000913 0.000000342 36 1 0.000000009 0.000000155 0.000000081 37 1 0.000000056 -0.000000513 -0.000000180 38 1 -0.000000048 -0.000001222 -0.000000563 39 1 -0.000000640 -0.000001326 -0.000000941 40 1 -0.000000517 -0.000000633 -0.000000600 41 1 -0.000000287 0.000000149 -0.000000151 42 1 -0.000000065 0.000001133 0.000000401 43 1 0.000000232 0.000001417 0.000000731 44 1 0.000000609 0.000000444 0.000000562 45 1 0.000000481 0.000000045 0.000000393 46 1 -0.000000722 0.000000550 -0.000000289 47 1 -0.000000715 0.000000993 -0.000000102 48 1 -0.000000598 0.000000993 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000060 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 69 DE= -3.68D-11 DEPred=-1.20D-11 R= 3.07D+00 Trust test= 3.07D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00290 0.00323 0.00410 0.00582 Eigenvalues --- 0.00807 0.00963 0.01148 0.01398 0.01635 Eigenvalues --- 0.01806 0.01921 0.02046 0.02077 0.02080 Eigenvalues --- 0.02139 0.02151 0.02181 0.02188 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02234 0.02238 Eigenvalues --- 0.02246 0.02262 0.02273 0.02297 0.02422 Eigenvalues --- 0.02496 0.02517 0.03256 0.04654 0.04679 Eigenvalues --- 0.04964 0.05161 0.05466 0.05555 0.05595 Eigenvalues --- 0.05822 0.05983 0.06744 0.06907 0.07284 Eigenvalues --- 0.07443 0.08575 0.08611 0.09836 0.12755 Eigenvalues --- 0.15051 0.15590 0.15778 0.15844 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16017 0.16084 0.16178 0.16823 0.18364 Eigenvalues --- 0.19016 0.19399 0.20824 0.22031 0.22204 Eigenvalues --- 0.22434 0.22944 0.23280 0.23402 0.23990 Eigenvalues --- 0.24372 0.24596 0.24797 0.24938 0.25005 Eigenvalues --- 0.25135 0.25314 0.25813 0.26066 0.27038 Eigenvalues --- 0.27772 0.29542 0.29804 0.30731 0.31465 Eigenvalues --- 0.32882 0.33713 0.34458 0.34506 0.34554 Eigenvalues --- 0.34677 0.34697 0.34820 0.35335 0.35419 Eigenvalues --- 0.35422 0.35473 0.35491 0.35496 0.35658 Eigenvalues --- 0.35786 0.35965 0.35995 0.36605 0.36935 Eigenvalues --- 0.40273 0.40438 0.41019 0.41990 0.42455 Eigenvalues --- 0.43009 0.44504 0.45515 0.46100 0.46748 Eigenvalues --- 0.46854 0.46965 0.47588 0.47788 0.48099 Eigenvalues --- 0.48398 0.49060 0.49361 0.51117 0.51958 Eigenvalues --- 0.52599 0.54047 0.54398 0.56544 0.59638 Eigenvalues --- 0.63156 0.68259 1.26467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-6.92199785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75992910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.933710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964495 7.976755 6.695597 2 9 0 -1.994332 10.815291 2.800159 3 9 0 2.387446 9.359517 -0.035668 4 8 0 1.081012 8.426309 4.480076 5 7 0 1.111710 11.204398 5.090344 6 7 0 2.122922 10.931878 5.939912 7 7 0 2.690410 12.624111 4.552362 8 7 0 -0.489786 7.380841 6.490488 9 7 0 3.765611 4.212168 11.970147 10 6 0 3.042686 11.808015 5.577967 11 6 0 1.467041 12.210295 4.272058 12 6 0 -0.110328 10.433970 5.116349 13 6 0 -0.055210 9.193688 4.184461 14 6 0 -1.352943 8.342985 4.379182 15 6 0 -1.366337 7.119111 3.456256 16 6 0 -1.476121 7.894293 5.808606 17 6 0 -2.183968 7.277380 8.050633 18 6 0 -0.864726 7.031733 7.769225 19 6 0 2.980435 4.692222 11.259921 20 6 0 0.122834 6.437032 8.679355 21 6 0 -0.115392 6.360129 10.059243 22 6 0 0.815470 5.786451 10.908640 23 6 0 2.015152 5.281916 10.387159 24 6 0 2.268634 5.359917 9.011450 25 6 0 1.327981 5.932962 8.170789 26 6 0 0.069231 9.646552 2.735066 27 6 0 1.185634 9.289133 1.978595 28 6 0 1.300311 9.719498 0.666069 29 6 0 0.336656 10.505366 0.054536 30 6 0 -0.781837 10.868902 0.796898 31 6 0 -0.894624 10.438571 2.108513 32 1 0 4.000338 11.863046 6.078361 33 1 0 0.811813 12.606966 3.509012 34 1 0 0.897437 7.979327 5.329610 35 1 0 -2.211480 8.977542 4.142622 36 1 0 -2.733957 7.070060 8.957441 37 1 0 -1.029260 6.766800 10.479640 38 1 0 0.623753 5.733936 11.974885 39 1 0 3.196973 4.969236 8.608643 40 1 0 1.518794 5.987027 7.104848 41 1 0 1.958429 8.674995 2.423764 42 1 0 0.460295 10.822978 -0.974644 43 1 0 -1.568516 11.481839 0.371004 44 1 0 -0.941641 11.084341 4.839498 45 1 0 -0.251108 10.109699 6.148898 46 1 0 -0.485576 6.498862 3.638248 47 1 0 -2.260912 6.517494 3.635825 48 1 0 -1.365822 7.427477 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916598 0.000000 3 F 8.710065 5.418595 0.000000 4 O 4.634302 4.241120 4.792660 0.000000 5 N 5.441503 3.878640 5.595274 2.844494 0.000000 6 N 5.931747 5.179134 6.184646 3.081327 1.348549 7 N 7.626882 5.318728 5.639094 4.496324 2.190275 8 N 2.553697 5.260954 7.401644 2.757202 4.375475 9 N 9.342769 12.683330 13.135226 9.003734 10.161996 10 C 7.212064 5.837232 6.159333 4.060723 2.081057 11 C 6.590517 4.011686 5.246959 3.809310 1.344501 12 C 4.083895 3.009919 5.825513 2.419677 1.444857 13 C 4.031212 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712545 3.806125 5.594984 2.957447 5.049805 16 C 1.734592 4.225107 7.157484 2.930352 4.262577 17 C 1.713029 6.334055 9.519526 4.972827 5.919989 18 C 2.540625 6.346884 8.769923 4.068076 5.337961 19 C 8.183117 11.567534 12.236242 7.969787 9.163200 20 C 3.979654 7.629973 9.466838 4.744394 6.048690 21 C 4.695208 8.721994 10.824406 6.068574 7.047175 22 C 6.069209 9.946441 11.619629 6.954552 7.955782 23 C 6.759191 10.210620 11.198248 6.756734 7.996764 24 C 6.292587 9.301296 9.892485 5.598799 7.132426 25 C 4.977814 7.982391 8.955986 4.460845 6.109333 26 C 5.260943 2.372442 3.624014 2.357488 3.010146 27 C 6.418412 3.621645 2.346607 2.648172 3.654680 28 C 7.588210 4.075509 1.343088 4.033247 4.670622 29 C 7.835506 3.614970 2.350925 4.945902 5.142831 30 C 6.922655 2.342237 3.607737 4.796067 4.704439 31 C 5.602343 1.352646 4.066184 3.684650 3.674667 32 H 7.999571 6.912342 6.800767 4.784155 3.123166 33 H 6.771534 3.403972 5.058982 4.300387 2.134888 34 H 4.096394 4.775264 5.736834 0.977344 3.241025 35 H 2.843640 2.286194 6.225282 3.355329 4.111040 36 H 2.447689 7.244717 10.599358 6.036572 6.843708 37 H 4.419062 8.734762 11.356398 6.572822 7.302092 38 H 6.765844 10.809724 12.669209 7.976850 8.806870 39 H 7.118188 9.739841 9.729030 5.785647 7.456809 40 H 4.922030 7.361014 7.944508 3.609872 5.607575 41 H 6.555248 4.510749 2.588713 2.249472 3.771665 42 H 8.869203 4.502709 2.595631 5.990265 6.111783 43 H 7.364431 2.554682 4.507690 5.765478 5.434405 44 H 4.146581 2.310725 6.150210 3.359381 2.072097 45 H 3.494395 3.840670 6.765619 2.719065 2.043569 46 H 4.204354 4.648688 5.471313 2.622580 5.177062 47 H 3.462178 4.386395 6.569946 3.940151 5.954601 48 H 4.608863 3.467874 4.877595 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442887 6.431319 0.000000 9 N 9.176964 11.266782 7.627291 0.000000 10 C 1.320828 1.357194 5.736805 9.953868 0.000000 11 C 2.201424 1.321532 5.663411 11.336403 2.085638 12 C 2.431784 3.599852 3.369547 10.035352 3.470243 13 C 3.293505 4.409261 2.965304 10.001556 4.286435 14 C 4.606504 5.891242 2.475555 10.044202 5.724078 15 C 5.734167 6.925582 3.169133 10.357295 6.776944 16 C 4.711399 6.427232 1.304397 8.888104 5.982478 17 C 6.029909 8.036479 2.305430 7.756005 7.345655 18 C 5.242476 7.366267 1.377543 6.858405 6.548462 19 C 8.244460 10.391839 6.482175 1.162487 9.106206 20 C 5.631034 7.867939 2.461142 5.389727 6.855043 21 C 6.548269 8.799757 3.730689 4.829853 7.728826 22 C 7.271390 9.522146 4.875022 3.508347 8.344807 23 C 7.191083 9.402588 5.085690 2.591201 8.171543 24 C 6.364143 8.534042 4.248325 3.508869 7.346151 25 C 5.531537 7.727917 2.867759 4.830973 6.646743 26 C 4.017554 4.363370 4.421440 11.335011 4.647090 27 C 4.389664 4.473333 5.177430 11.500564 4.769580 28 C 5.473571 5.047022 6.526685 12.813688 5.614670 29 C 6.165250 5.500880 7.201884 13.904814 6.287112 30 C 5.906960 5.407473 6.683474 13.777986 6.194152 31 C 4.901893 4.858132 5.358667 12.559368 5.423550 32 H 2.100222 2.150303 6.357769 9.659409 1.081906 33 H 3.230202 2.148954 6.155951 12.279592 3.145742 34 H 3.254511 5.039136 1.905311 8.155651 4.395752 35 H 5.082983 6.123224 3.320565 10.940957 6.138245 36 H 6.899884 8.926140 3.349440 7.712868 8.199919 37 H 6.920496 9.125605 4.072028 5.633697 8.125331 38 H 8.104752 10.336317 5.833599 3.490999 9.146925 39 H 6.620333 8.677969 4.888212 3.492307 7.481825 40 H 5.116013 7.206855 2.520823 5.645304 6.207859 41 H 4.181372 4.545574 4.920044 10.691874 4.576071 42 H 7.112473 6.226177 8.275213 14.906225 7.111663 43 H 6.703873 6.076758 7.445128 14.691534 6.962904 44 H 3.259709 3.955393 4.079933 10.964996 4.116297 45 H 2.521046 4.186135 2.760492 9.208792 3.749576 46 H 5.635029 6.959970 2.985494 9.629232 6.663202 47 H 6.634275 7.914948 3.468624 10.540134 7.738843 48 H 6.076768 6.932290 4.175758 11.318390 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380065 1.552339 0.000000 14 C 4.787470 2.541599 1.563881 0.000000 15 C 5.883343 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965565 2.518981 1.503247 2.479215 17 C 7.207020 4.782684 4.811562 3.912246 4.669246 18 C 6.669694 4.379736 4.263789 3.667442 4.342919 19 C 10.375067 8.959016 8.918546 8.913518 9.256425 20 C 7.386591 5.359561 5.275882 4.929713 5.473904 21 C 8.379740 6.405342 6.522710 6.142178 6.763161 22 C 9.259295 7.483794 7.588276 7.339735 7.878724 23 C 9.257284 7.670904 7.619830 7.537240 7.927620 24 C 8.368516 6.824755 6.587706 6.593362 6.867893 25 C 7.390829 5.626492 5.332575 5.231811 5.558158 26 C 3.299847 2.514513 1.523586 2.534754 2.994817 27 C 3.724560 3.582690 2.532715 3.619721 3.661289 28 C 4.385775 4.722856 3.806967 4.766734 4.653834 29 C 4.687434 5.082011 4.350900 5.121835 5.092996 30 C 4.351266 4.392920 3.848365 4.420314 4.634087 31 C 3.660244 3.108411 2.562013 3.123696 3.613550 32 H 3.130640 4.457051 5.211507 6.628398 7.627684 33 H 1.081162 2.855833 3.585865 4.860545 5.904547 34 H 4.398177 2.662019 1.921868 2.469771 3.061716 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125467 5.740498 5.870845 4.948535 5.668847 37 H 8.625383 6.561819 6.816733 6.309098 7.040289 38 H 10.098907 8.346779 8.551116 8.270984 8.856987 39 H 8.615775 7.279951 6.927920 7.069106 7.210607 40 H 6.837868 5.136484 4.613981 4.607240 4.787256 41 H 4.019452 3.824102 2.724671 3.859931 3.813252 42 H 5.519607 6.130018 5.434767 6.172653 6.057069 43 H 4.996346 5.073721 4.697679 5.095524 5.347248 44 H 2.718733 1.091196 2.188471 2.809999 4.220992 45 H 3.299556 1.091388 2.176342 2.732620 4.175844 46 H 6.069176 4.220269 2.783101 2.168432 1.092506 47 H 6.834501 4.706990 3.511145 2.170116 1.092910 48 H 5.863058 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607089 5.695922 0.000000 20 C 3.594645 2.534327 1.468769 4.227240 0.000000 21 C 4.719445 3.025702 2.501347 3.715869 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423367 23 C 6.322709 5.203252 4.267216 1.428714 2.798527 24 C 5.541161 4.942216 3.762451 2.451143 2.423824 25 C 4.158090 3.762403 2.485259 3.716554 1.401822 26 C 3.860722 6.240603 5.749113 10.280741 6.755625 27 C 4.868213 7.229869 6.544556 10.511703 7.359634 28 C 6.122552 8.522671 7.897233 11.845929 8.739211 29 C 6.573673 8.983930 8.545517 12.897397 9.538583 30 C 5.869203 8.214722 7.958899 12.719312 9.088071 31 C 4.527933 6.853052 6.606898 11.479759 7.760381 32 H 6.768706 7.947568 7.061831 8.905587 7.158341 33 H 5.721194 7.616134 7.214112 11.288166 8.079309 34 H 2.422900 4.170341 3.155134 7.093132 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603772 2.939271 37 H 4.825918 2.737539 2.728298 4.581524 2.162658 38 H 6.862916 5.066091 4.646227 2.674003 3.406726 39 H 6.183363 5.881618 4.632053 2.674490 3.407309 40 H 3.779870 4.033604 2.685884 4.591029 2.151809 41 H 4.884955 7.125617 6.264540 9.746006 6.892772 42 H 7.638022 10.050821 9.622081 13.914806 10.608963 43 H 6.515101 8.776842 8.662127 13.614711 9.866076 44 H 3.376573 5.133002 5.001284 9.872370 6.121690 45 H 2.554307 3.921042 3.532119 8.118774 4.475660 46 H 2.763849 4.791635 4.182425 8.565458 5.078066 47 H 2.689321 4.480387 4.393036 9.430279 5.579061 48 H 3.434345 5.703689 5.399192 10.233740 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029833 9.069981 9.021705 7.912370 6.702408 27 C 8.693020 9.599557 9.351461 8.128509 7.044672 28 C 10.075778 10.982449 10.709936 9.465145 8.405917 29 C 10.838888 11.845209 11.698926 10.508781 9.368199 30 C 10.322994 11.429349 11.445988 10.350514 9.120806 31 C 8.969671 10.099944 10.178107 9.135068 7.873479 32 H 7.941584 8.390470 8.112828 7.341151 6.832690 33 H 9.098802 10.063495 10.119945 9.215143 8.157262 34 H 5.100691 5.995081 5.839872 4.722015 3.527786 35 H 6.800796 8.069974 8.397398 7.540829 6.166309 36 H 2.928285 4.248913 5.272152 5.287100 4.290822 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243778 9.035660 8.656319 7.381299 6.398789 42 H 11.916169 12.911436 12.736228 11.525501 10.406924 43 H 11.054658 12.213215 12.312801 11.263168 10.000819 44 H 7.088483 8.245578 8.554957 7.776893 6.541054 45 H 5.419270 6.517915 6.812215 6.091283 4.901704 46 H 6.433153 7.420165 7.299479 6.144442 4.914586 47 H 6.774091 7.930472 8.086525 7.124192 5.812721 48 H 7.825951 8.928225 8.927633 7.816050 6.534583 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616410 5.599613 6.416997 7.179995 7.193842 33 H 3.148725 3.672865 4.081474 4.071351 3.593904 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294801 8.306128 9.593836 10.024555 9.210669 37 H 8.335351 9.139786 10.509591 11.159095 10.518743 38 H 10.049394 10.624545 12.009653 12.843041 12.381072 39 H 8.133816 8.164835 9.447053 10.583142 10.566946 40 H 5.881185 6.106829 7.445599 8.456934 8.301556 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930178 4.986493 4.051489 45 H 3.459966 4.486533 5.711442 6.135410 5.431571 46 H 3.321371 3.651438 4.732414 5.437934 5.220947 47 H 4.003990 4.723036 5.635121 5.956183 5.402030 48 H 2.662835 3.187477 3.923733 4.232051 3.844456 31 32 33 34 35 31 C 0.000000 32 H 6.461383 0.000000 33 H 3.094391 4.161931 0.000000 34 H 4.431121 5.027117 4.973626 0.000000 35 H 2.829544 7.117577 4.765970 3.474296 0.000000 36 H 7.850976 8.752860 8.539039 5.212959 5.205185 37 H 9.141980 8.404752 9.278294 5.630736 6.814897 38 H 11.035595 9.150756 10.906187 7.019712 8.938896 39 H 9.429024 7.387310 9.488422 5.010047 8.078566 40 H 7.113662 6.460599 7.566601 2.739856 5.624313 41 H 3.368901 5.262046 4.237084 3.170741 4.520414 42 H 3.389606 7.959806 4.838321 6.929723 6.060563 43 H 2.135761 7.983193 4.096214 6.552579 4.572747 44 H 2.806690 5.154059 2.676412 3.641913 2.556702 45 H 4.104507 4.599347 3.786177 2.555166 3.024893 46 H 4.246024 7.406217 6.245707 2.639168 3.062188 47 H 4.424282 8.587442 6.821978 3.870534 2.512195 48 H 3.062411 7.870328 5.725521 3.736728 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305439 0.000000 38 H 4.707910 2.456627 0.000000 39 H 6.301671 4.959124 4.305556 0.000000 40 H 4.763502 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801399 10.082416 7.315694 5.415810 42 H 11.087558 12.242221 13.914574 11.558334 9.475496 43 H 9.723628 11.167225 13.133716 11.531808 9.223291 44 H 6.023645 7.103523 9.054890 8.290301 6.096569 45 H 4.826164 5.525923 7.338584 6.660629 4.587245 46 H 5.803042 6.868190 8.444836 6.372265 4.036928 47 H 5.371098 6.958227 8.858622 7.544172 5.157682 48 H 6.700427 8.105701 9.917321 8.081521 5.697105 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986483 4.529726 0.000000 45 H 4.562570 7.194422 6.082959 1.772368 0.000000 46 H 3.490514 6.393076 6.056212 4.762102 4.404144 47 H 4.891497 6.870122 5.981906 4.903610 4.822736 48 H 3.550661 5.128926 4.541803 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303223 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560317838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000035 0.000012 -0.000018 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2438 2226. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2380. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3150 1478. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 0.000000555 0.000000355 2 9 0.000000372 0.000001055 0.000000613 3 9 -0.000000299 0.000000439 -0.000000092 4 8 -0.000000033 -0.000000053 -0.000000206 5 7 0.000000553 -0.000000270 0.000000553 6 7 0.000000518 -0.000000364 0.000000191 7 7 0.000001294 -0.000000382 0.000000518 8 7 -0.000000100 -0.000000027 -0.000000207 9 7 -0.000000495 -0.000002033 -0.000001187 10 6 0.000000829 -0.000000749 0.000000239 11 6 0.000000704 -0.000000291 0.000000666 12 6 0.000000628 0.000000214 0.000000314 13 6 0.000000008 0.000000539 0.000000151 14 6 -0.000000223 0.000000431 0.000000084 15 6 -0.000000574 0.000000899 -0.000000036 16 6 -0.000000221 0.000000469 0.000000206 17 6 -0.000000135 0.000000241 -0.000000032 18 6 -0.000000137 -0.000000040 -0.000000152 19 6 -0.000000245 -0.000001808 -0.000000823 20 6 -0.000000192 -0.000000540 -0.000000457 21 6 -0.000000127 -0.000000697 -0.000000332 22 6 -0.000000233 -0.000001113 -0.000000524 23 6 -0.000000313 -0.000001345 -0.000000755 24 6 -0.000000436 -0.000001095 -0.000000828 25 6 -0.000000443 -0.000000698 -0.000000620 26 6 0.000000011 0.000000525 0.000000255 27 6 -0.000000123 0.000000371 0.000000062 28 6 -0.000000296 0.000000685 0.000000100 29 6 0.000000004 0.000000952 0.000000359 30 6 0.000000136 0.000001110 0.000000604 31 6 0.000000034 0.000000997 0.000000432 32 1 0.000000926 -0.000001052 0.000000215 33 1 0.000000820 0.000000305 0.000000622 34 1 -0.000000131 -0.000000220 -0.000000004 35 1 -0.000000018 0.000000915 0.000000347 36 1 -0.000000045 0.000000148 0.000000031 37 1 0.000000053 -0.000000605 -0.000000172 38 1 -0.000000075 -0.000001279 -0.000000523 39 1 -0.000000570 -0.000001286 -0.000000944 40 1 -0.000000458 -0.000000581 -0.000000567 41 1 -0.000000278 0.000000116 -0.000000119 42 1 -0.000000074 0.000001130 0.000000413 43 1 0.000000248 0.000001411 0.000000723 44 1 0.000000600 0.000000449 0.000000633 45 1 0.000000484 0.000000036 0.000000314 46 1 -0.000000692 0.000000547 -0.000000277 47 1 -0.000000700 0.000000996 -0.000000105 48 1 -0.000000595 0.000000993 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000607 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 0.000000066 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= 4.55D-13 DEPred=-2.93D-11 R=-1.55D-02 Trust test=-1.55D-02 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00172 0.00299 0.00323 0.00416 0.00605 Eigenvalues --- 0.00799 0.00956 0.01134 0.01406 0.01634 Eigenvalues --- 0.01807 0.01921 0.02045 0.02076 0.02080 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02235 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02297 0.02418 Eigenvalues --- 0.02496 0.02517 0.03251 0.04648 0.04680 Eigenvalues --- 0.04919 0.05153 0.05468 0.05557 0.05593 Eigenvalues --- 0.05799 0.05958 0.06747 0.06899 0.07271 Eigenvalues --- 0.07450 0.08555 0.08614 0.09813 0.12765 Eigenvalues --- 0.15122 0.15591 0.15765 0.15830 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16017 0.16085 0.16181 0.16854 0.18265 Eigenvalues --- 0.18991 0.19394 0.20822 0.22020 0.22083 Eigenvalues --- 0.22375 0.22942 0.23273 0.23392 0.24000 Eigenvalues --- 0.24360 0.24606 0.24798 0.24938 0.25003 Eigenvalues --- 0.25135 0.25317 0.25816 0.26042 0.27096 Eigenvalues --- 0.27785 0.29545 0.29820 0.30758 0.31474 Eigenvalues --- 0.32884 0.33718 0.34453 0.34506 0.34551 Eigenvalues --- 0.34654 0.34687 0.34818 0.35334 0.35419 Eigenvalues --- 0.35421 0.35473 0.35491 0.35496 0.35660 Eigenvalues --- 0.35783 0.35966 0.36002 0.36605 0.36935 Eigenvalues --- 0.40254 0.40439 0.41040 0.41991 0.42449 Eigenvalues --- 0.43007 0.44504 0.45517 0.45975 0.46733 Eigenvalues --- 0.46862 0.46964 0.47595 0.47789 0.48100 Eigenvalues --- 0.48409 0.49080 0.49323 0.51089 0.51913 Eigenvalues --- 0.52516 0.54036 0.54373 0.56562 0.59629 Eigenvalues --- 0.63223 0.68243 1.26441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-8.72747397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72389232D-03 Quartic linear search produced a step of -0.49037. Iteration 1 RMS(Cart)= 0.00002061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 -0.00000 0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 -0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 -0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 -0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 -0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 -0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 -0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 -0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 -0.00000 0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 -0.00000 0.00000 -0.00000 2.06242 R21 2.95531 0.00000 -0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 0.00000 2.87916 R23 2.89680 -0.00000 -0.00000 -0.00000 -0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 -0.00000 0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 0.00000 2.59102 R30 2.04210 -0.00000 -0.00000 0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 -0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 -0.00000 0.00000 2.65017 R34 2.64906 -0.00000 -0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 -0.00000 0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 -0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 -0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 -0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 -0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 -0.00000 -0.00000 0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 -0.00000 0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 -0.00000 0.00000 2.25675 A6 1.78798 0.00000 0.00000 -0.00000 0.00000 1.78798 A7 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 -0.00000 0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 -0.00000 0.00000 -0.00000 1.96622 A16 1.89861 0.00000 0.00000 -0.00000 0.00000 1.89861 A17 1.85934 0.00000 -0.00000 0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 -0.00000 0.00000 1.92938 A19 1.91255 0.00000 -0.00000 0.00000 0.00000 1.91255 A20 1.89531 -0.00000 -0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 -0.00000 0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 0.00000 -0.00000 0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 -0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 -0.00000 0.00000 1.92704 A29 1.88485 0.00000 -0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 -0.00000 0.00000 -0.00000 1.89082 A33 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 -0.00000 0.00000 1.93082 A36 1.89652 0.00000 -0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 -0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 -0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 -0.00000 0.00000 -0.00000 2.14404 A41 2.15629 -0.00000 0.00000 -0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 -0.00000 0.00000 2.24920 A45 1.98996 0.00000 -0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 -0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 -0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07520 0.00000 -0.00000 0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 0.00000 2.10846 A52 2.09873 0.00000 0.00000 -0.00000 0.00000 2.09874 A53 2.07585 -0.00000 -0.00000 0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 -0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 -0.00000 0.00000 0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 0.00000 -0.00000 0.00000 2.09505 A59 2.09439 -0.00000 -0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 0.00000 2.09371 A62 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 -0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 -0.00000 0.00000 -0.00000 2.09165 A66 2.10022 -0.00000 -0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 -0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 -0.00000 -0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 -0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 -0.00000 0.00000 -0.00000 2.11981 A78 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 -0.00000 -0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 0.00000 2.08114 A81 2.08270 0.00000 -0.00000 0.00000 -0.00000 2.08270 A82 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 -0.00000 -0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 0.00000 -0.00000 0.00000 -0.00000 3.14192 D1 0.00085 -0.00000 -0.00000 0.00000 -0.00000 0.00085 D2 3.11756 -0.00000 -0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 -0.00000 0.00000 0.00668 D4 -3.11308 0.00000 -0.00000 0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 -0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 -0.00000 -0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 0.00000 -0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 -0.00000 -0.00000 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D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.483117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976748 6.695597 2 9 0 -1.994332 10.815297 2.800160 3 9 0 2.387438 9.359507 -0.035672 4 8 0 1.081008 8.426308 4.480075 5 7 0 1.111717 11.204393 5.090345 6 7 0 2.122924 10.931871 5.939920 7 7 0 2.690433 12.624088 4.552358 8 7 0 -0.489788 7.380847 6.490490 9 7 0 3.765620 4.212187 11.970148 10 6 0 3.042697 11.807998 5.577971 11 6 0 1.467061 12.210280 4.272052 12 6 0 -0.110325 10.433973 5.116348 13 6 0 -0.055212 9.193690 4.184461 14 6 0 -1.352947 8.342990 4.379184 15 6 0 -1.366347 7.119117 3.456257 16 6 0 -1.476125 7.894296 5.808608 17 6 0 -2.183973 7.277371 8.050631 18 6 0 -0.864729 7.031732 7.769225 19 6 0 2.980442 4.692237 11.259921 20 6 0 0.122832 6.437034 8.679355 21 6 0 -0.115407 6.360099 10.059239 22 6 0 0.815457 5.786424 10.908636 23 6 0 2.015156 5.281926 10.387159 24 6 0 2.268652 5.359959 9.011454 25 6 0 1.327995 5.932998 8.170793 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289129 1.978594 28 6 0 1.300305 9.719492 0.666067 29 6 0 0.336652 10.505362 0.054535 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894626 10.438574 2.108514 32 1 0 4.000347 11.863024 6.078369 33 1 0 0.811840 12.606950 3.509000 34 1 0 0.897433 7.979328 5.329611 35 1 0 -2.211483 8.977550 4.142627 36 1 0 -2.733964 7.070046 8.957437 37 1 0 -1.029290 6.766740 10.479633 38 1 0 0.623727 5.733885 11.974878 39 1 0 3.197004 4.969306 8.608651 40 1 0 1.518820 5.987088 7.104856 41 1 0 1.958422 8.674989 2.423762 42 1 0 0.460290 10.822973 -0.974645 43 1 0 -1.568517 11.481842 0.371004 44 1 0 -0.941634 11.084348 4.839496 45 1 0 -0.251108 10.109703 6.148897 46 1 0 -0.485586 6.498867 3.638246 47 1 0 -2.260922 6.517502 3.635828 48 1 0 -1.365834 7.427485 2.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441514 3.878645 5.595276 2.844491 0.000000 6 N 5.931753 5.179139 6.184658 3.081328 1.348549 7 N 7.626894 5.318735 5.639087 4.496313 2.190276 8 N 2.553697 5.260953 7.401642 2.757201 4.375469 9 N 9.342770 12.683327 13.135220 9.003730 10.161980 10 C 7.212072 5.837238 6.159339 4.060717 2.081057 11 C 6.590531 4.011694 5.246950 3.809298 1.344500 12 C 4.083907 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842908 15 C 3.712539 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334060 9.519526 4.972828 5.919997 18 C 2.540625 6.346886 8.769922 4.068076 5.337962 19 C 8.183118 11.567532 12.236237 7.969784 9.163186 20 C 3.979654 7.629974 9.466836 4.744393 6.048686 21 C 4.695208 8.722005 10.824412 6.068583 7.047192 22 C 6.069209 9.946449 11.619634 6.954559 7.955794 23 C 6.759192 10.210619 11.198244 6.756731 7.996752 24 C 6.292589 9.301286 9.892471 5.598785 7.132391 25 C 4.977815 7.982381 8.955973 4.460829 6.109299 26 C 5.260946 2.372442 3.624015 2.357488 3.010148 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033246 4.670625 29 C 7.835509 3.614970 2.350925 4.945901 5.142835 30 C 6.922660 2.342237 3.607737 4.796067 4.704444 31 C 5.602348 1.352646 4.066185 3.684650 3.674671 32 H 7.999576 6.912349 6.800777 4.784151 3.123167 33 H 6.771552 3.403980 5.058962 4.300373 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241019 35 H 2.843641 2.286194 6.225283 3.355329 4.111041 36 H 2.447688 7.244723 10.599358 6.036574 6.843719 37 H 4.419061 8.734783 11.356413 6.572840 7.302130 38 H 6.765843 10.809738 12.669219 7.976861 8.806894 39 H 7.118190 9.739823 9.729007 5.785624 7.456756 40 H 4.922033 7.360995 7.944485 3.609841 5.607518 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869205 4.502709 2.595631 5.990264 6.111788 43 H 7.364437 2.554682 4.507690 5.765478 5.434410 44 H 4.146598 2.310726 6.150208 3.359381 2.072097 45 H 3.494407 3.840668 6.765620 2.719067 2.043568 46 H 4.204348 4.648685 5.471307 2.622579 5.177060 47 H 3.462168 4.386394 6.569943 3.940151 5.954600 48 H 4.608857 3.467871 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442878 6.431309 0.000000 9 N 9.176942 11.266752 7.627291 0.000000 10 C 1.320828 1.357194 5.736794 9.953837 0.000000 11 C 2.201424 1.321532 5.663404 11.336382 2.085638 12 C 2.431784 3.599852 3.369545 10.035345 3.470243 13 C 3.293507 4.409257 2.965303 10.001552 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169136 10.357300 6.776941 16 C 4.711396 6.427231 1.304398 8.888104 5.982474 17 C 6.029911 8.036487 2.305430 7.756006 7.345658 18 C 5.242472 7.366264 1.377543 6.858405 6.548456 19 C 8.244440 10.391813 6.482175 1.162487 9.106178 20 C 5.631024 7.867930 2.461142 5.389728 6.855030 21 C 6.548283 8.799774 3.730691 4.829853 7.728841 22 C 7.271398 9.522155 4.875024 3.508347 8.344814 23 C 7.191066 9.402566 5.085690 2.591201 8.171520 24 C 6.364100 8.533991 4.248323 3.508869 7.346098 25 C 5.531495 7.727871 2.867756 4.830973 6.646694 26 C 4.017561 4.363368 4.421439 11.335007 4.647093 27 C 4.389673 4.473327 5.177428 11.500559 4.769583 28 C 5.473581 5.047018 6.526684 12.813682 5.614677 29 C 6.165260 5.500881 7.201883 13.904809 6.287121 30 C 5.906969 5.407478 6.683473 13.777981 6.194161 31 C 4.901900 4.858136 5.358666 12.559364 5.423557 32 H 2.100222 2.150303 6.357757 9.659372 1.081906 33 H 3.230202 2.148954 6.155946 12.279573 3.145742 34 H 3.254506 5.039123 1.905309 8.155647 4.395742 35 H 5.082982 6.123226 3.320565 10.940957 6.138245 36 H 6.899888 8.926151 3.349440 7.712871 8.199925 37 H 6.920532 9.125648 4.072033 5.633697 8.125371 38 H 8.104775 10.336342 5.833602 3.491000 9.146949 39 H 6.620269 8.677893 4.888208 3.492308 7.481747 40 H 5.115946 7.206781 2.520817 5.645303 6.207783 41 H 4.181380 4.545562 4.920042 10.691868 4.576071 42 H 7.112484 6.226180 8.275212 14.906219 7.111672 43 H 6.703881 6.076767 7.445127 14.691530 6.962914 44 H 3.259708 3.955396 4.079934 10.964991 4.116298 45 H 2.521043 4.186136 2.760491 9.208788 3.749575 46 H 5.635029 6.959959 2.985499 9.629239 6.663196 47 H 6.634275 7.914944 3.468627 10.540141 7.738840 48 H 6.076771 6.932285 4.175760 11.318396 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965568 2.518982 1.503247 2.479215 17 C 7.207031 4.782694 4.811566 3.912246 4.669242 18 C 6.669694 4.379740 4.263791 3.667442 4.342919 19 C 10.375048 8.959010 8.918543 8.913518 9.256430 20 C 7.386585 5.359562 5.275882 4.929713 5.473906 21 C 8.379759 6.405360 6.522720 6.142181 6.763159 22 C 9.259306 7.483807 7.588283 7.339737 7.878723 23 C 9.257269 7.670900 7.619828 7.537241 7.927625 24 C 8.368476 6.824735 6.587693 6.593359 6.867902 25 C 7.390791 5.626471 5.332562 5.231808 5.558166 26 C 3.299843 2.514513 1.523586 2.534754 2.994815 27 C 3.724551 3.582690 2.532715 3.619721 3.661286 28 C 4.385768 4.722856 3.806966 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121835 5.092993 30 C 4.351268 4.392920 3.848364 4.420314 4.634084 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585858 4.860543 5.904540 34 H 4.398165 2.662018 1.921868 2.469772 3.061718 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125481 5.740509 5.870849 4.948534 5.668841 37 H 8.625426 6.561854 6.816752 6.309105 7.040283 38 H 10.098932 8.346801 8.551129 8.270988 8.856984 39 H 8.615713 7.279917 6.927899 7.069102 7.210619 40 H 6.837805 5.136445 4.613955 4.607235 4.787270 41 H 4.019439 3.824102 2.724671 3.859931 3.813249 42 H 5.519605 6.130019 5.434766 6.172652 6.057066 43 H 4.996351 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069166 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025700 2.501347 3.715869 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280737 6.755624 27 C 4.868213 7.229869 6.544556 10.511699 7.359632 28 C 6.122551 8.522671 7.897233 11.845924 8.739209 29 C 6.573673 8.983931 8.545517 12.897393 9.538582 30 C 5.869204 8.214725 7.958900 12.719309 9.088071 31 C 4.527934 6.853056 6.606899 11.479756 7.760381 32 H 6.768701 7.947568 7.061823 8.905553 7.158325 33 H 5.721196 7.616148 7.214115 11.288149 8.079306 34 H 2.422901 4.170342 3.155134 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796727 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825922 2.737534 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881621 4.632053 2.674491 3.407309 40 H 3.779868 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746001 6.892770 42 H 7.638022 10.050822 9.622081 13.914802 10.608962 43 H 6.515102 8.776846 8.662128 13.614708 9.866076 44 H 3.376579 5.133017 5.001292 9.872367 6.121694 45 H 2.554308 3.921053 3.532124 8.118770 4.475662 46 H 2.763849 4.791631 4.182425 8.565465 5.078069 47 H 2.689320 4.480380 4.393035 9.430285 5.579062 48 H 3.434345 5.703685 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029842 9.069988 9.021703 7.912357 6.702396 27 C 8.693028 9.599563 9.351458 8.128496 7.044659 28 C 10.075785 10.982455 10.709932 9.465132 8.405904 29 C 10.838896 11.845216 11.698922 10.508768 9.368187 30 C 10.323003 11.429356 11.445986 10.350502 9.120794 31 C 8.969681 10.099952 10.178105 9.135056 7.873468 32 H 7.941596 8.390475 8.112799 7.341091 6.832636 33 H 9.098822 10.063508 10.119932 9.215107 8.157228 34 H 5.100699 5.995086 5.839869 4.722002 3.527771 35 H 6.800800 8.069976 8.397398 7.540826 6.166306 36 H 2.928281 4.248912 5.272155 5.287105 4.290827 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243784 9.035665 8.656315 7.381284 6.398775 42 H 11.916177 12.911442 12.736224 11.525489 10.406912 43 H 11.054667 12.213222 12.312799 11.263157 10.000808 44 H 7.088504 8.245594 8.554956 7.776876 6.541037 45 H 5.419291 6.517930 6.812213 6.091264 4.901683 46 H 6.433151 7.420165 7.299485 6.144453 4.914598 47 H 6.774084 7.930467 8.086530 7.124206 5.812735 48 H 7.825950 8.928225 8.927637 7.816058 6.534590 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616415 5.599619 6.417007 7.180006 7.193852 33 H 3.148714 3.672847 4.081456 4.071339 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335369 9.139802 10.509608 11.159112 10.518761 38 H 10.049406 10.624556 12.009664 12.843052 12.381085 39 H 8.133795 8.164813 9.447031 10.583121 10.566926 40 H 5.881162 6.106804 7.445576 8.456912 8.301535 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651433 4.732408 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187475 3.923730 4.232048 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461391 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027107 4.973614 0.000000 35 H 2.829544 7.117576 4.765974 3.474297 0.000000 36 H 7.850980 8.752863 8.539057 5.212961 5.205185 37 H 9.141999 8.404790 9.278338 5.630752 6.814904 38 H 11.035608 9.150778 10.906214 7.019722 8.938900 39 H 9.429004 7.387222 9.488365 5.010027 8.078560 40 H 7.113641 6.460517 7.566544 2.739824 5.624307 41 H 3.368901 5.262050 4.237064 3.170741 4.520414 42 H 3.389606 7.959819 4.838309 6.929723 6.060564 43 H 2.135761 7.983205 4.096215 6.552580 4.572748 44 H 2.806689 5.154059 2.676417 3.641913 2.556705 45 H 4.104506 4.599346 3.786180 2.555167 3.024890 46 H 4.246020 7.406212 6.245695 2.639172 3.062187 47 H 4.424281 8.587439 6.821974 3.870536 2.512196 48 H 3.062408 7.870328 5.725512 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305426 0.000000 38 H 4.707905 2.456626 0.000000 39 H 6.301678 4.959124 4.305556 0.000000 40 H 4.763510 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801414 10.082426 7.315670 5.415783 42 H 11.087560 12.242238 13.914585 11.558313 9.475474 43 H 9.723633 11.167244 13.133729 11.531789 9.223272 44 H 6.023661 7.103560 9.054915 8.290271 6.096536 45 H 4.826177 5.525961 7.338609 6.660598 4.587207 46 H 5.803037 6.868184 8.444833 6.372280 4.036948 47 H 5.371089 6.958212 8.858612 7.544192 5.157707 48 H 6.700422 8.105698 9.917320 8.081532 5.697117 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490509 6.393070 6.056208 4.762103 4.404145 47 H 4.891495 6.870120 5.981904 4.903613 4.822736 48 H 3.550661 5.128922 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563053970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000022 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000013 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2632 495. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2517 512. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 0.000000631 0.000000247 2 9 0.000000318 0.000001084 0.000000657 3 9 -0.000000357 0.000000464 -0.000000051 4 8 -0.000000117 -0.000000012 -0.000000088 5 7 0.000000660 -0.000000124 0.000000421 6 7 0.000000654 -0.000000547 0.000000243 7 7 0.000000973 -0.000000441 0.000000503 8 7 -0.000000178 -0.000000008 -0.000000071 9 7 -0.000000476 -0.000002051 -0.000001159 10 6 0.000000862 -0.000000717 0.000000322 11 6 0.000000830 -0.000000107 0.000000534 12 6 0.000000481 0.000000184 0.000000389 13 6 0.000000036 0.000000332 0.000000176 14 6 -0.000000151 0.000000631 0.000000122 15 6 -0.000000574 0.000000800 -0.000000083 16 6 -0.000000145 0.000000407 0.000000076 17 6 -0.000000016 0.000000186 0.000000036 18 6 -0.000000149 -0.000000104 -0.000000167 19 6 -0.000000239 -0.000001825 -0.000000825 20 6 -0.000000216 -0.000000519 -0.000000367 21 6 -0.000000095 -0.000000719 -0.000000381 22 6 -0.000000248 -0.000001064 -0.000000515 23 6 -0.000000374 -0.000001301 -0.000000812 24 6 -0.000000448 -0.000001133 -0.000000874 25 6 -0.000000422 -0.000000718 -0.000000567 26 6 0.000000004 0.000000558 0.000000241 27 6 -0.000000137 0.000000402 0.000000033 28 6 -0.000000189 0.000000628 0.000000097 29 6 -0.000000046 0.000000972 0.000000373 30 6 0.000000140 0.000001127 0.000000532 31 6 0.000000130 0.000000945 0.000000453 32 1 0.000000928 -0.000001058 0.000000230 33 1 0.000000857 0.000000232 0.000000687 34 1 -0.000000159 -0.000000122 -0.000000160 35 1 -0.000000020 0.000000905 0.000000345 36 1 -0.000000016 0.000000169 0.000000045 37 1 0.000000066 -0.000000565 -0.000000175 38 1 -0.000000047 -0.000001265 -0.000000515 39 1 -0.000000576 -0.000001316 -0.000000934 40 1 -0.000000480 -0.000000605 -0.000000569 41 1 -0.000000272 0.000000127 -0.000000134 42 1 -0.000000069 0.000001130 0.000000408 43 1 0.000000244 0.000001410 0.000000733 44 1 0.000000595 0.000000445 0.000000596 45 1 0.000000477 0.000000014 0.000000346 46 1 -0.000000708 0.000000541 -0.000000281 47 1 -0.000000708 0.000001002 -0.000000093 48 1 -0.000000598 0.000000994 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000017 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 71 DE= 2.64D-11 DEPred=-2.48D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00295 0.00322 0.00413 0.00592 Eigenvalues --- 0.00802 0.00960 0.01141 0.01401 0.01635 Eigenvalues --- 0.01806 0.01921 0.02045 0.02076 0.02080 Eigenvalues --- 0.02139 0.02150 0.02180 0.02188 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02235 0.02238 Eigenvalues --- 0.02246 0.02262 0.02273 0.02297 0.02421 Eigenvalues --- 0.02496 0.02517 0.03255 0.04654 0.04679 Eigenvalues --- 0.04940 0.05156 0.05470 0.05556 0.05595 Eigenvalues --- 0.05810 0.05967 0.06747 0.06906 0.07276 Eigenvalues --- 0.07448 0.08568 0.08612 0.09824 0.12763 Eigenvalues --- 0.15083 0.15595 0.15773 0.15843 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16017 0.16084 0.16182 0.16835 0.18323 Eigenvalues --- 0.19013 0.19403 0.20861 0.22029 0.22156 Eigenvalues --- 0.22394 0.22950 0.23278 0.23395 0.23996 Eigenvalues --- 0.24366 0.24601 0.24798 0.24940 0.25003 Eigenvalues --- 0.25135 0.25317 0.25814 0.26062 0.27063 Eigenvalues --- 0.27782 0.29546 0.29813 0.30735 0.31471 Eigenvalues --- 0.32878 0.33717 0.34456 0.34506 0.34553 Eigenvalues --- 0.34666 0.34690 0.34820 0.35335 0.35420 Eigenvalues --- 0.35422 0.35471 0.35491 0.35495 0.35660 Eigenvalues --- 0.35785 0.35966 0.36003 0.36611 0.36941 Eigenvalues --- 0.40273 0.40447 0.41074 0.41999 0.42450 Eigenvalues --- 0.43006 0.44528 0.45517 0.46004 0.46731 Eigenvalues --- 0.46862 0.46963 0.47593 0.47789 0.48099 Eigenvalues --- 0.48397 0.49065 0.49352 0.51130 0.51920 Eigenvalues --- 0.52535 0.54039 0.54378 0.56546 0.59632 Eigenvalues --- 0.63200 0.68218 1.26473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.79238449D-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= 1.76605825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -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 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.106960D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976755 6.695600 2 9 0 -1.994333 10.815296 2.800158 3 9 0 2.387437 9.359502 -0.035673 4 8 0 1.081008 8.426310 4.480076 5 7 0 1.111718 11.204395 5.090344 6 7 0 2.122921 10.931876 5.939923 7 7 0 2.690437 12.624085 4.552355 8 7 0 -0.489788 7.380849 6.490491 9 7 0 3.765620 4.212180 11.970146 10 6 0 3.042696 11.808000 5.577974 11 6 0 1.467065 12.210277 4.272047 12 6 0 -0.110325 10.433976 5.116347 13 6 0 -0.055212 9.193692 4.184461 14 6 0 -1.352947 8.342992 4.379186 15 6 0 -1.366348 7.119119 3.456260 16 6 0 -1.476124 7.894300 5.808610 17 6 0 -2.183971 7.277377 8.050634 18 6 0 -0.864728 7.031735 7.769227 19 6 0 2.980441 4.692232 11.259920 20 6 0 0.122833 6.437035 8.679356 21 6 0 -0.115412 6.360087 10.059238 22 6 0 0.815452 5.786410 10.908634 23 6 0 2.015156 5.281923 10.387158 24 6 0 2.268657 5.359968 9.011455 25 6 0 1.328001 5.933010 8.170795 26 6 0 0.069227 9.646552 2.735066 27 6 0 1.185628 9.289127 1.978593 28 6 0 1.300303 9.719489 0.666065 29 6 0 0.336650 10.505358 0.054533 30 6 0 -0.781840 10.868900 0.796896 31 6 0 -0.894626 10.438573 2.108512 32 1 0 4.000345 11.863027 6.078375 33 1 0 0.811847 12.606945 3.508991 34 1 0 0.897433 7.979331 5.329612 35 1 0 -2.211483 8.977552 4.142628 36 1 0 -2.733962 7.070055 8.957440 37 1 0 -1.029299 6.766718 10.479633 38 1 0 0.623718 5.733860 11.974875 39 1 0 3.197013 4.969324 8.608652 40 1 0 1.518829 5.987108 7.104859 41 1 0 1.958421 8.674989 2.423763 42 1 0 0.460289 10.822967 -0.974648 43 1 0 -1.568518 11.481838 0.371001 44 1 0 -0.941634 11.084352 4.839493 45 1 0 -0.251110 10.109708 6.148896 46 1 0 -0.485587 6.498868 3.638249 47 1 0 -2.260922 6.517503 3.635832 48 1 0 -1.365835 7.427485 2.407927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441512 3.878647 5.595277 2.844490 0.000000 6 N 5.931748 5.179141 6.184664 3.081330 1.348549 7 N 7.626892 5.318739 5.639088 4.496309 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375470 9 N 9.342770 12.683330 13.135219 9.003731 10.161985 10 C 7.212068 5.837241 6.159345 4.060717 2.081057 11 C 6.590530 4.011696 5.246947 3.809294 1.344500 12 C 4.083906 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495050 14 C 2.845524 3.002830 5.874924 2.437470 3.842908 15 C 3.712540 3.806122 5.594981 2.957448 5.049804 16 C 1.734592 4.225109 7.157483 2.930352 4.262577 17 C 1.713029 6.334060 9.519525 4.972828 5.919996 18 C 2.540625 6.346888 8.769922 4.068076 5.337962 19 C 8.183118 11.567535 12.236236 7.969785 9.163191 20 C 3.979654 7.629976 9.466836 4.744394 6.048688 21 C 4.695207 8.722011 10.824415 6.068587 7.047204 22 C 6.069209 9.946455 11.619637 6.954563 7.955805 23 C 6.759193 10.210621 11.198243 6.756732 7.996757 24 C 6.292589 9.301285 9.892467 5.598782 7.132387 25 C 4.977816 7.982378 8.955968 4.460825 6.109293 26 C 5.260946 2.372442 3.624015 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648172 3.654682 28 C 7.588211 4.075509 1.343088 4.033247 4.670626 29 C 7.835509 3.614970 2.350925 4.945901 5.142837 30 C 6.922659 2.342237 3.607737 4.796067 4.704446 31 C 5.602347 1.352646 4.066185 3.684650 3.674673 32 H 7.999571 6.912352 6.800785 4.784152 3.123167 33 H 6.771553 3.403983 5.058953 4.300367 2.134888 34 H 4.096395 4.775264 5.736834 0.977344 3.241019 35 H 2.843641 2.286194 6.225283 3.355329 4.111041 36 H 2.447688 7.244723 10.599357 6.036573 6.843717 37 H 4.419060 8.734793 11.356419 6.572847 7.302148 38 H 6.765842 10.809746 12.669224 7.976867 8.806910 39 H 7.118191 9.739819 9.729000 5.785618 7.456746 40 H 4.922034 7.360989 7.944476 3.609831 5.607503 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111790 43 H 7.364436 2.554682 4.507690 5.765478 5.434412 44 H 4.146598 2.310726 6.150207 3.359381 2.072098 45 H 3.494403 3.840667 6.765621 2.719067 2.043568 46 H 4.204349 4.648684 5.471306 2.622580 5.177059 47 H 3.462169 4.386394 6.569943 3.940151 5.954600 48 H 4.608857 3.467870 4.877593 3.358347 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442878 6.431308 0.000000 9 N 9.176947 11.266755 7.627291 0.000000 10 C 1.320828 1.357194 5.736793 9.953841 0.000000 11 C 2.201424 1.321532 5.663404 11.336386 2.085638 12 C 2.431784 3.599852 3.369548 10.035351 3.470243 13 C 3.293508 4.409256 2.965304 10.001555 4.286435 14 C 4.606504 5.891239 2.475556 10.044203 5.724076 15 C 5.734169 6.925575 3.169135 10.357298 6.776942 16 C 4.711394 6.427229 1.304398 8.888105 5.982472 17 C 6.029907 8.036485 2.305430 7.756007 7.345654 18 C 5.242471 7.366264 1.377543 6.858406 6.548455 19 C 8.244444 10.391815 6.482176 1.162487 9.106181 20 C 5.631025 7.867930 2.461142 5.389728 6.855030 21 C 6.548293 8.799785 3.730692 4.829853 7.728850 22 C 7.271408 9.522166 4.875025 3.508347 8.344824 23 C 7.191069 9.402567 5.085690 2.591201 8.171522 24 C 6.364095 8.533983 4.248322 3.508869 7.346090 25 C 5.531487 7.727861 2.867754 4.830974 6.646684 26 C 4.017565 4.363369 4.421440 11.335008 4.647096 27 C 4.389679 4.473326 5.177429 11.500559 4.769587 28 C 5.473587 5.047019 6.526684 12.813683 5.614682 29 C 6.165266 5.500884 7.201883 13.904810 6.287127 30 C 5.906973 5.407482 6.683474 13.777983 6.194166 31 C 4.901903 4.858139 5.358667 12.559366 5.423560 32 H 2.100222 2.150303 6.357756 9.659375 1.081906 33 H 3.230202 2.148954 6.155947 12.279576 3.145742 34 H 3.254508 5.039120 1.905309 8.155649 4.395741 35 H 5.082982 6.123226 3.320565 10.940958 6.138245 36 H 6.899883 8.926149 3.349440 7.712873 8.199920 37 H 6.920549 9.125667 4.072036 5.633697 8.125387 38 H 8.104790 10.336359 5.833604 3.491000 9.146965 39 H 6.620258 8.677876 4.888207 3.492308 7.481732 40 H 5.115929 7.206761 2.520814 5.645304 6.207763 41 H 4.181386 4.545560 4.920041 10.691868 4.576074 42 H 7.112489 6.226183 8.275212 14.906220 7.111679 43 H 6.703885 6.076772 7.445128 14.691532 6.962920 44 H 3.259707 3.955397 4.079938 10.964998 4.116297 45 H 2.521042 4.186136 2.760494 9.208795 3.749574 46 H 5.635031 6.959957 2.985497 9.629237 6.663197 47 H 6.634275 7.914943 3.468625 10.540138 7.738840 48 H 6.076773 6.932285 4.175760 11.318394 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380058 1.552338 0.000000 14 C 4.787467 2.541600 1.563881 0.000000 15 C 5.883335 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965568 2.518982 1.503247 2.479215 17 C 7.207030 4.782694 4.811566 3.912246 4.669242 18 C 6.669695 4.379742 4.263791 3.667442 4.342918 19 C 10.375051 8.959016 8.918545 8.913519 9.256428 20 C 7.386587 5.359566 5.275883 4.929713 5.473904 21 C 8.379770 6.405371 6.522725 6.142182 6.763156 22 C 9.259317 7.483818 7.588288 7.339738 7.878720 23 C 9.257272 7.670905 7.619830 7.537241 7.927623 24 C 8.368469 6.824733 6.587691 6.593358 6.867900 25 C 7.390782 5.626468 5.332559 5.231807 5.558166 26 C 3.299841 2.514513 1.523586 2.534754 2.994815 27 C 3.724548 3.582690 2.532715 3.619721 3.661286 28 C 4.385766 4.722856 3.806967 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121834 5.092992 30 C 4.351269 4.392920 3.848364 4.420314 4.634083 31 C 3.660247 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211507 6.628396 7.627683 33 H 1.081162 2.855834 3.585855 4.860542 5.904537 34 H 4.398162 2.662019 1.921868 2.469772 3.061718 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125481 5.740509 5.870849 4.948534 5.668841 37 H 8.625445 6.561870 6.816761 6.309108 7.040280 38 H 10.098949 8.346815 8.551136 8.270990 8.856980 39 H 8.615699 7.279912 6.927894 7.069100 7.210619 40 H 6.837787 5.136435 4.613947 4.607232 4.787271 41 H 4.019434 3.824102 2.724671 3.859930 3.813249 42 H 5.519605 6.130019 5.434766 6.172652 6.057065 43 H 4.996354 5.073721 4.697679 5.095524 5.347244 44 H 2.718738 1.091196 2.188471 2.810002 4.220994 45 H 3.299558 1.091388 2.176342 2.732619 4.175843 46 H 6.069164 4.220269 2.783100 2.168432 1.092506 47 H 6.834497 4.706990 3.511145 2.170116 1.092910 48 H 5.863051 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719448 3.025698 2.501347 3.715870 1.402411 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267217 1.428714 2.798528 24 C 5.541159 4.942220 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749115 10.280739 6.755625 27 C 4.868213 7.229869 6.544556 10.511699 7.359632 28 C 6.122551 8.522671 7.897233 11.845924 8.739209 29 C 6.573673 8.983931 8.545518 12.897394 9.538582 30 C 5.869204 8.214726 7.958901 12.719311 9.088072 31 C 4.527934 6.853056 6.606900 11.479758 7.760382 32 H 6.768699 7.947563 7.061820 8.905556 7.158324 33 H 5.721196 7.616150 7.214117 11.288153 8.079308 34 H 2.422900 4.170342 3.155134 7.093130 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603776 2.939272 37 H 4.825924 2.737531 2.728299 4.581524 2.162659 38 H 6.862919 5.066087 4.646227 2.674004 3.406726 39 H 6.183359 5.881623 4.632053 2.674491 3.407310 40 H 3.779866 4.033611 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746001 6.892770 42 H 7.638022 10.050822 9.622082 13.914803 10.608962 43 H 6.515102 8.776846 8.662129 13.614710 9.866077 44 H 3.376581 5.133019 5.001296 9.872373 6.121699 45 H 2.554308 3.921053 3.532127 8.118777 4.475667 46 H 2.763849 4.791631 4.182424 8.565463 5.078067 47 H 2.689320 4.480380 4.393033 9.430282 5.579059 48 H 3.434345 5.703685 5.399191 10.233744 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029847 9.069992 9.021704 7.912355 6.702392 27 C 8.693032 9.599567 9.351458 8.128492 7.044654 28 C 10.075789 10.982459 10.709932 9.465128 8.405900 29 C 10.838900 11.845220 11.698923 10.508765 9.368183 30 C 10.323008 11.429361 11.445987 10.350500 9.120791 31 C 8.969686 10.099957 10.178107 9.135054 7.873465 32 H 7.941605 8.390484 8.112800 7.341082 6.832625 33 H 9.098834 10.063520 10.119935 9.215101 8.157221 34 H 5.100703 5.995090 5.839870 4.722000 3.527767 35 H 6.800802 8.069978 8.397399 7.540825 6.166304 36 H 2.928279 4.248910 5.272156 5.287108 4.290830 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243788 9.035668 8.656314 7.381280 6.398770 42 H 11.916181 12.911446 12.736225 11.525485 10.406908 43 H 11.054673 12.213227 12.312801 11.263155 10.000805 44 H 7.088516 8.245605 8.554962 7.776876 6.541035 45 H 5.419303 6.517942 6.812220 6.091264 4.901681 46 H 6.433148 7.420161 7.299482 6.144452 4.914597 47 H 6.774078 7.930461 8.086526 7.124205 5.812735 48 H 7.825948 8.928223 8.927635 7.816057 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616419 5.599625 6.417014 7.180014 7.193859 33 H 3.148710 3.672839 4.081448 4.071334 3.593898 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294803 8.306129 9.593837 10.024557 9.210673 37 H 8.335378 9.139809 10.509615 11.159120 10.518770 38 H 10.049413 10.624562 12.009670 12.843059 12.381092 39 H 8.133789 8.164806 9.447024 10.583114 10.566921 40 H 5.881153 6.106795 7.445568 8.456904 8.301528 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321366 3.651433 4.732407 5.437928 5.220942 47 H 4.003989 4.723034 5.635118 5.956180 5.402027 48 H 2.662833 3.187475 3.923730 4.232047 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461395 0.000000 33 H 3.094387 4.161930 0.000000 34 H 4.431121 5.027107 4.973610 0.000000 35 H 2.829545 7.117576 4.765975 3.474296 0.000000 36 H 7.850980 8.752857 8.539059 5.212960 5.205184 37 H 9.142008 8.404806 9.278358 5.630758 6.814908 38 H 11.035616 9.150793 10.906231 7.019728 8.938903 39 H 9.428999 7.387205 9.488352 5.010022 8.078558 40 H 7.113634 6.460496 7.566527 2.739815 5.624304 41 H 3.368901 5.262056 4.237055 3.170741 4.520414 42 H 3.389606 7.959828 4.838305 6.929723 6.060564 43 H 2.135761 7.983211 4.096216 6.552580 4.572748 44 H 2.806688 5.154058 2.676420 3.641914 2.556705 45 H 4.104506 4.599345 3.786181 2.555168 3.024888 46 H 4.246020 7.406214 6.245690 2.639171 3.062187 47 H 4.424281 8.587439 6.821973 3.870535 2.512196 48 H 3.062407 7.870331 5.725509 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305419 0.000000 38 H 4.707902 2.456626 0.000000 39 H 6.301681 4.959124 4.305557 0.000000 40 H 4.763514 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801421 10.082431 7.315663 5.415773 42 H 11.087559 12.242245 13.914592 11.558306 9.475467 43 H 9.723633 11.167253 13.133737 11.531784 9.223265 44 H 6.023663 7.103578 9.054930 8.290267 6.096528 45 H 4.826175 5.525979 7.338624 6.660594 4.587197 46 H 5.803037 6.868180 8.444828 6.372280 4.036950 47 H 5.371089 6.958204 8.858605 7.544193 5.157711 48 H 6.700422 8.105696 9.917317 8.081531 5.697117 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490509 6.393069 6.056207 4.762103 4.404145 47 H 4.891495 6.870119 5.981904 4.903614 4.822735 48 H 3.550662 5.128921 4.541798 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562285765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000013 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3248 379. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000097 0.000000623 0.000000284 2 9 0.000000304 0.000001091 0.000000670 3 9 -0.000000362 0.000000465 -0.000000045 4 8 -0.000000120 -0.000000010 -0.000000115 5 7 0.000000667 -0.000000215 0.000000480 6 7 0.000000596 -0.000000512 0.000000161 7 7 0.000001071 -0.000000410 0.000000528 8 7 -0.000000184 -0.000000002 -0.000000024 9 7 -0.000000496 -0.000002030 -0.000001179 10 6 0.000000872 -0.000000731 0.000000306 11 6 0.000000758 -0.000000131 0.000000593 12 6 0.000000515 0.000000228 0.000000383 13 6 0.000000070 0.000000351 0.000000207 14 6 -0.000000151 0.000000626 0.000000080 15 6 -0.000000568 0.000000794 -0.000000076 16 6 -0.000000054 0.000000382 0.000000112 17 6 -0.000000024 0.000000163 0.000000041 18 6 -0.000000157 -0.000000067 -0.000000258 19 6 -0.000000146 -0.000001891 -0.000000744 20 6 -0.000000208 -0.000000538 -0.000000325 21 6 -0.000000107 -0.000000692 -0.000000438 22 6 -0.000000299 -0.000001036 -0.000000473 23 6 -0.000000416 -0.000001274 -0.000000817 24 6 -0.000000434 -0.000001132 -0.000000975 25 6 -0.000000469 -0.000000718 -0.000000577 26 6 -0.000000020 0.000000552 0.000000264 27 6 -0.000000109 0.000000394 0.000000007 28 6 -0.000000210 0.000000649 0.000000074 29 6 -0.000000045 0.000000968 0.000000398 30 6 0.000000172 0.000001122 0.000000507 31 6 0.000000127 0.000000950 0.000000420 32 1 0.000000930 -0.000001062 0.000000217 33 1 0.000000836 0.000000252 0.000000668 34 1 -0.000000171 -0.000000133 -0.000000140 35 1 -0.000000033 0.000000914 0.000000342 36 1 -0.000000003 0.000000166 0.000000024 37 1 0.000000092 -0.000000556 -0.000000173 38 1 -0.000000023 -0.000001255 -0.000000500 39 1 -0.000000566 -0.000001338 -0.000000919 40 1 -0.000000487 -0.000000623 -0.000000552 41 1 -0.000000272 0.000000119 -0.000000127 42 1 -0.000000067 0.000001129 0.000000418 43 1 0.000000245 0.000001412 0.000000741 44 1 0.000000589 0.000000432 0.000000595 45 1 0.000000476 0.000000027 0.000000339 46 1 -0.000000708 0.000000544 -0.000000278 47 1 -0.000000714 0.000001001 -0.000000093 48 1 -0.000000599 0.000001001 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000606 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 0.000000033 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 72 DE= -2.05D-11 DEPred=-1.11D-12 R= 1.85D+01 Trust test= 1.85D+01 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00291 0.00322 0.00412 0.00591 Eigenvalues --- 0.00806 0.00960 0.01147 0.01400 0.01635 Eigenvalues --- 0.01806 0.01923 0.02048 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02187 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02234 0.02238 Eigenvalues --- 0.02246 0.02262 0.02273 0.02297 0.02420 Eigenvalues --- 0.02496 0.02520 0.03254 0.04651 0.04679 Eigenvalues --- 0.04951 0.05159 0.05467 0.05556 0.05595 Eigenvalues --- 0.05823 0.05974 0.06747 0.06903 0.07281 Eigenvalues --- 0.07445 0.08580 0.08615 0.09826 0.12760 Eigenvalues --- 0.15079 0.15591 0.15783 0.15852 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16016 Eigenvalues --- 0.16017 0.16084 0.16183 0.16839 0.18347 Eigenvalues --- 0.19024 0.19390 0.20831 0.22031 0.22158 Eigenvalues --- 0.22396 0.22947 0.23275 0.23390 0.23997 Eigenvalues --- 0.24363 0.24595 0.24797 0.24941 0.25003 Eigenvalues --- 0.25135 0.25316 0.25813 0.26072 0.27057 Eigenvalues --- 0.27779 0.29546 0.29814 0.30736 0.31464 Eigenvalues --- 0.32883 0.33718 0.34456 0.34507 0.34551 Eigenvalues --- 0.34666 0.34688 0.34819 0.35334 0.35420 Eigenvalues --- 0.35424 0.35472 0.35491 0.35495 0.35661 Eigenvalues --- 0.35785 0.35965 0.36009 0.36609 0.36946 Eigenvalues --- 0.40262 0.40458 0.41139 0.42013 0.42447 Eigenvalues --- 0.42998 0.44562 0.45520 0.45936 0.46716 Eigenvalues --- 0.46860 0.46962 0.47596 0.47790 0.48098 Eigenvalues --- 0.48389 0.49069 0.49387 0.51134 0.51915 Eigenvalues --- 0.52507 0.54046 0.54363 0.56550 0.59629 Eigenvalues --- 0.63221 0.68221 1.26505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.24754549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76354333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25675 0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 0.00000 0.00000 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2.09505 A59 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 -0.00000 0.00000 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0.00000 3.14150 D30 0.92798 0.00000 0.00000 0.00000 0.00000 0.92798 D31 3.04409 -0.00000 0.00000 0.00000 0.00000 3.04409 D32 -1.12550 0.00000 0.00000 0.00000 0.00000 -1.12550 D33 3.05624 0.00000 0.00000 0.00000 0.00000 3.05624 D34 -1.11084 -0.00000 0.00000 0.00000 0.00000 -1.11084 D35 1.00275 0.00000 0.00000 0.00000 0.00000 1.00276 D36 -1.13863 0.00000 0.00000 0.00000 0.00000 -1.13863 D37 0.97748 -0.00000 0.00000 0.00000 0.00000 0.97748 D38 3.09107 0.00000 0.00000 0.00000 0.00000 3.09107 D39 -1.05447 -0.00000 0.00000 0.00000 0.00000 -1.05447 D40 1.07383 0.00000 0.00000 0.00000 0.00000 1.07383 D41 3.13822 -0.00000 0.00000 0.00000 0.00000 3.13822 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03646 0.00000 0.00000 0.00000 0.00000 -1.03645 D44 1.02793 0.00000 0.00000 0.00000 0.00000 1.02793 D45 1.01223 0.00000 0.00000 0.00000 0.00000 1.01223 D46 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D47 -1.07826 -0.00000 0.00000 0.00000 0.00000 -1.07826 D48 -0.01180 -0.00000 0.00000 0.00000 0.00000 -0.01180 D49 -3.13816 0.00000 0.00000 0.00000 0.00000 -3.13816 D50 2.06941 0.00000 0.00000 0.00000 0.00000 2.06941 D51 -1.05695 0.00000 0.00000 0.00000 0.00000 -1.05695 D52 -2.11145 -0.00000 0.00000 0.00000 0.00000 -2.11145 D53 1.04538 0.00000 0.00000 0.00000 0.00000 1.04538 D54 1.00736 -0.00000 0.00000 0.00000 0.00000 1.00736 D55 3.10232 -0.00000 0.00000 0.00000 0.00000 3.10232 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13030 0.00000 0.00000 0.00000 0.00000 -1.13030 D58 0.96465 0.00000 0.00000 0.00000 0.00000 0.96465 D59 3.05525 0.00000 0.00000 0.00000 0.00000 3.05525 D60 3.08705 -0.00000 0.00000 0.00000 0.00000 3.08705 D61 -1.10118 0.00000 0.00000 0.00000 0.00000 -1.10118 D62 0.98942 0.00000 0.00000 0.00000 0.00000 0.98942 D63 2.36325 -0.00000 0.00000 0.00000 0.00000 2.36326 D64 -0.80571 0.00000 0.00000 0.00001 0.00001 -0.80571 D65 -1.77092 -0.00000 0.00000 0.00000 0.00000 -1.77092 D66 1.34330 0.00000 0.00000 0.00001 0.00001 1.34330 D67 0.30252 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0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11743 0.00000 0.00000 0.00000 0.00000 -3.11743 D88 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D89 3.13869 0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D91 0.00627 0.00000 0.00000 0.00000 0.00000 0.00628 D92 -3.13187 0.00000 0.00000 0.00000 0.00000 -3.13187 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D96 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13298 -0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D100 0.00487 0.00000 0.00000 -0.00000 -0.00000 0.00487 D101 -3.12679 0.00000 0.00000 0.00000 0.00000 -3.12679 D102 0.01503 0.00000 0.00000 0.00000 0.00000 0.01503 D103 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.426141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976739 6.695592 2 9 0 -1.994332 10.815298 2.800162 3 9 0 2.387438 9.359512 -0.035672 4 8 0 1.081007 8.426305 4.480073 5 7 0 1.111717 11.204388 5.090349 6 7 0 2.122923 10.931863 5.939922 7 7 0 2.690432 12.624085 4.552366 8 7 0 -0.489789 7.380844 6.490487 9 7 0 3.765624 4.212199 11.970152 10 6 0 3.042696 11.807991 5.577976 11 6 0 1.467060 12.210278 4.272059 12 6 0 -0.110326 10.433969 5.116350 13 6 0 -0.055213 9.193687 4.184460 14 6 0 -1.352948 8.342988 4.379181 15 6 0 -1.366348 7.119116 3.456252 16 6 0 -1.476126 7.894291 5.808605 17 6 0 -2.183974 7.277365 8.050627 18 6 0 -0.864730 7.031729 7.769222 19 6 0 2.980445 4.692246 11.259924 20 6 0 0.122833 6.437034 8.679353 21 6 0 -0.115402 6.360114 10.059239 22 6 0 0.815463 5.786443 10.908637 23 6 0 2.015157 5.281933 10.387160 24 6 0 2.268648 5.359950 9.011453 25 6 0 1.327990 5.932987 8.170791 26 6 0 0.069228 9.646553 2.735066 27 6 0 1.185628 9.289130 1.978593 28 6 0 1.300305 9.719497 0.666067 29 6 0 0.336652 10.505368 0.054537 30 6 0 -0.781838 10.868908 0.796901 31 6 0 -0.894625 10.438576 2.108515 32 1 0 4.000348 11.863015 6.078373 33 1 0 0.811838 12.606952 3.509009 34 1 0 0.897433 7.979325 5.329609 35 1 0 -2.211483 8.977548 4.142625 36 1 0 -2.733965 7.070038 8.957432 37 1 0 -1.029280 6.766765 10.479633 38 1 0 0.623739 5.733915 11.974881 39 1 0 3.196996 4.969288 8.608650 40 1 0 1.518811 5.987065 7.104852 41 1 0 1.958421 8.674989 2.423761 42 1 0 0.460292 10.822981 -0.974643 43 1 0 -1.568515 11.481849 0.371008 44 1 0 -0.941635 11.084345 4.839499 45 1 0 -0.251110 10.109697 6.148898 46 1 0 -0.485587 6.498865 3.638240 47 1 0 -2.260923 6.517500 3.635822 48 1 0 -1.365834 7.427486 2.407920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916607 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441515 3.878645 5.595276 2.844491 0.000000 6 N 5.931754 5.179138 6.184656 3.081326 1.348549 7 N 7.626895 5.318735 5.639089 4.496313 2.190276 8 N 2.553697 5.260953 7.401642 2.757200 4.375466 9 N 9.342770 12.683324 13.135221 9.003729 10.161969 10 C 7.212073 5.837238 6.159339 4.060716 2.081057 11 C 6.590532 4.011694 5.246952 3.809299 1.344500 12 C 4.083909 3.009920 5.825514 2.419677 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495050 14 C 2.845524 3.002831 5.874925 2.437470 3.842908 15 C 3.712538 3.806124 5.594981 2.957447 5.049804 16 C 1.734592 4.225109 7.157483 2.930352 4.262577 17 C 1.713029 6.334060 9.519526 4.972828 5.919995 18 C 2.540625 6.346885 8.769922 4.068075 5.337957 19 C 8.183118 11.567529 12.236237 7.969783 9.163176 20 C 3.979654 7.629972 9.466836 4.744392 6.048679 21 C 4.695208 8.721997 10.824408 6.068577 7.047175 22 C 6.069209 9.946442 11.619631 6.954554 7.955776 23 C 6.759192 10.210616 11.198244 6.756729 7.996743 24 C 6.292588 9.301288 9.892475 5.598788 7.132391 25 C 4.977814 7.982383 8.955977 4.460833 6.109302 26 C 5.260947 2.372442 3.624015 2.357488 3.010148 27 C 6.418414 3.621645 2.346607 2.648172 3.654682 28 C 7.588212 4.075509 1.343088 4.033246 4.670625 29 C 7.835509 3.614970 2.350925 4.945901 5.142835 30 C 6.922661 2.342237 3.607737 4.796067 4.704444 31 C 5.602349 1.352646 4.066185 3.684650 3.674671 32 H 7.999577 6.912349 6.800775 4.784150 3.123167 33 H 6.771553 3.403980 5.058966 4.300375 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241018 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447688 7.244723 10.599358 6.036574 6.843717 37 H 4.419060 8.734771 11.356405 6.572831 7.302106 38 H 6.765843 10.809728 12.669213 7.976854 8.806871 39 H 7.118190 9.739828 9.729016 5.785631 7.456763 40 H 4.922032 7.361003 7.944494 3.609852 5.607532 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111788 43 H 7.364438 2.554682 4.507690 5.765478 5.434410 44 H 4.146600 2.310725 6.150208 3.359381 2.072097 45 H 3.494408 3.840668 6.765620 2.719067 2.043568 46 H 4.204347 4.648686 5.471307 2.622579 5.177059 47 H 3.462167 4.386395 6.569943 3.940151 5.954600 48 H 4.608856 3.467872 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442874 6.431306 0.000000 9 N 9.176929 11.266739 7.627291 0.000000 10 C 1.320828 1.357194 5.736790 9.953823 0.000000 11 C 2.201424 1.321532 5.663402 11.336371 2.085638 12 C 2.431784 3.599852 3.369543 10.035338 3.470243 13 C 3.293506 4.409257 2.965302 10.001550 4.286433 14 C 4.606503 5.891240 2.475556 10.044203 5.724076 15 C 5.734166 6.925576 3.169138 10.357305 6.776941 16 C 4.711395 6.427231 1.304398 8.888105 5.982474 17 C 6.029909 8.036485 2.305430 7.756006 7.345656 18 C 5.242467 7.366260 1.377543 6.858406 6.548451 19 C 8.244428 10.391800 6.482176 1.162487 9.106164 20 C 5.631016 7.867922 2.461142 5.389728 6.855022 21 C 6.548264 8.799755 3.730689 4.829854 7.728820 22 C 7.271378 9.522134 4.875023 3.508348 8.344792 23 C 7.191054 9.402554 5.085690 2.591201 8.171507 24 C 6.364099 8.533992 4.248324 3.508870 7.346097 25 C 5.531497 7.727874 2.867757 4.830974 6.646697 26 C 4.017560 4.363369 4.421439 11.335005 4.647092 27 C 4.389672 4.473328 5.177428 11.500558 4.769583 28 C 5.473580 5.047020 6.526684 12.813682 5.614676 29 C 6.165259 5.500882 7.201883 13.904809 6.287120 30 C 5.906968 5.407479 6.683473 13.777980 6.194161 31 C 4.901899 4.858137 5.358666 12.559362 5.423556 32 H 2.100222 2.150303 6.357753 9.659355 1.081906 33 H 3.230202 2.148954 6.155944 12.279563 3.145742 34 H 3.254504 5.039122 1.905309 8.155646 4.395740 35 H 5.082982 6.123226 3.320565 10.940957 6.138244 36 H 6.899886 8.926149 3.349440 7.712871 8.199923 37 H 6.920506 9.125621 4.072030 5.633698 8.125342 38 H 8.104749 10.336314 5.833601 3.491000 9.146920 39 H 6.620276 8.677901 4.888210 3.492308 7.481755 40 H 5.115960 7.206797 2.520821 5.645304 6.207798 41 H 4.181379 4.545564 4.920041 10.691868 4.576071 42 H 7.112482 6.226181 8.275211 14.906219 7.111672 43 H 6.703880 6.076767 7.445127 14.691528 6.962914 44 H 3.259708 3.955396 4.079932 10.964984 4.116298 45 H 2.521044 4.186136 2.760487 9.208780 3.749575 46 H 5.635028 6.959960 2.985501 9.629246 6.663196 47 H 6.634273 7.914944 3.468629 10.540148 7.738839 48 H 6.076770 6.932286 4.175762 11.318401 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552339 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207029 4.782693 4.811565 3.912246 4.669243 18 C 6.669690 4.379737 4.263789 3.667442 4.342921 19 C 10.375037 8.959003 8.918541 8.913519 9.256435 20 C 7.386579 5.359557 5.275879 4.929713 5.473909 21 C 8.379741 6.405347 6.522713 6.142179 6.763163 22 C 9.259288 7.483794 7.588277 7.339736 7.878728 23 C 9.257259 7.670893 7.619826 7.537241 7.927629 24 C 8.368476 6.824735 6.587695 6.593361 6.867904 25 C 7.390794 5.626473 5.332565 5.231810 5.558168 26 C 3.299844 2.514513 1.523586 2.534754 2.994816 27 C 3.724553 3.582690 2.532715 3.619721 3.661286 28 C 4.385770 4.722856 3.806967 4.766733 4.653831 29 C 4.687434 5.082011 4.350900 5.121835 5.092993 30 C 4.351269 4.392920 3.848365 4.420314 4.634085 31 C 3.660247 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211505 6.628395 7.627680 33 H 1.081162 2.855834 3.585860 4.860544 5.904542 34 H 4.398165 2.662017 1.921868 2.469773 3.061719 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125479 5.740508 5.870849 4.948534 5.668842 37 H 8.625400 6.561834 6.816741 6.309101 7.040287 38 H 10.098908 8.346784 8.551120 8.270986 8.856989 39 H 8.615721 7.279923 6.927905 7.069105 7.210622 40 H 6.837820 5.136456 4.613964 4.607239 4.787270 41 H 4.019441 3.824102 2.724671 3.859930 3.813249 42 H 5.519607 6.130019 5.434767 6.172652 6.057067 43 H 4.996352 5.073721 4.697679 5.095525 5.347246 44 H 2.718736 1.091196 2.188471 2.810001 4.220994 45 H 3.299557 1.091388 2.176342 2.732619 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834499 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227242 0.000000 21 C 4.719445 3.025700 2.501347 3.715870 1.402410 22 C 5.975344 4.403146 3.772229 2.451084 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942217 3.762451 2.451144 2.423824 25 C 4.158089 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749113 10.280736 6.755623 27 C 4.868213 7.229869 6.544555 10.511698 7.359631 28 C 6.122551 8.522671 7.897232 11.845924 8.739208 29 C 6.573674 8.983931 8.545517 12.897392 9.538581 30 C 5.869204 8.214725 7.958900 12.719307 9.088069 31 C 4.527935 6.853056 6.606898 11.479754 7.760379 32 H 6.768700 7.947566 7.061818 8.905537 7.158317 33 H 5.721197 7.616146 7.214112 11.288140 8.079300 34 H 2.422901 4.170342 3.155133 7.093128 3.768217 35 H 2.118887 4.261907 4.330377 9.796727 5.699574 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825919 2.737536 2.728299 4.581525 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183362 5.881620 4.632053 2.674491 3.407310 40 H 3.779870 4.033606 2.685884 4.591030 2.151809 41 H 4.884954 7.125617 6.264538 9.746002 6.892769 42 H 7.638022 10.050822 9.622081 13.914802 10.608961 43 H 6.515103 8.776846 8.662128 13.614707 9.866075 44 H 3.376579 5.133015 5.001289 9.872360 6.121689 45 H 2.554308 3.921051 3.532120 8.118762 4.475656 46 H 2.763849 4.791632 4.182427 8.565472 5.078072 47 H 2.689320 4.480381 4.393038 9.430292 5.579066 48 H 3.434345 5.703686 5.399193 10.233750 6.521350 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427540 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029836 9.069982 9.021701 7.912360 6.702399 27 C 8.693023 9.599558 9.351457 8.128499 7.044663 28 C 10.075780 10.982451 10.709932 9.465136 8.405909 29 C 10.838890 11.845210 11.698921 10.508772 9.368191 30 C 10.322997 11.429350 11.445984 10.350505 9.120798 31 C 8.969674 10.099946 10.178103 9.135059 7.873471 32 H 7.941574 8.390451 8.112784 7.341090 6.832638 33 H 9.098806 10.063491 10.119923 9.215108 8.157232 34 H 5.100693 5.995082 5.839868 4.722005 3.527774 35 H 6.800797 8.069974 8.397397 7.540827 6.166307 36 H 2.928283 4.248912 5.272154 5.287102 4.290824 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147934 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243780 9.035661 8.656314 7.381288 6.398779 42 H 11.916171 12.911437 12.736223 11.525492 10.406916 43 H 11.054661 12.213216 12.312797 11.263159 10.000812 44 H 7.088491 8.245581 8.554949 7.776877 6.541039 45 H 5.419276 6.517915 6.812205 6.091264 4.901685 46 H 6.433157 7.420171 7.299491 6.144457 4.914600 47 H 6.774091 7.930475 8.086535 7.124208 5.812736 48 H 7.825953 8.928229 8.927641 7.816061 6.534593 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616414 5.599618 6.417005 7.180005 7.193851 33 H 3.148718 3.672851 4.081460 4.071343 3.593902 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335359 9.139793 10.509599 11.159102 10.518751 38 H 10.049398 10.624549 12.009658 12.843044 12.381076 39 H 8.133801 8.164820 9.447039 10.583128 10.566933 40 H 5.881171 6.106814 7.445585 8.456921 8.301544 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135410 5.431570 46 H 3.321367 3.651433 4.732409 5.437930 5.220944 47 H 4.003989 4.723034 5.635119 5.956181 5.402029 48 H 2.662834 3.187475 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461390 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027105 4.973615 0.000000 35 H 2.829545 7.117576 4.765975 3.474297 0.000000 36 H 7.850980 8.752861 8.539055 5.212960 5.205185 37 H 9.141988 8.404761 9.278314 5.630743 6.814898 38 H 11.035599 9.150746 10.906191 7.019716 8.938897 39 H 9.429010 7.387229 9.488373 5.010032 8.078563 40 H 7.113650 6.460532 7.566558 2.739835 5.624311 41 H 3.368901 5.262049 4.237068 3.170741 4.520414 42 H 3.389606 7.959818 4.838313 6.929723 6.060564 43 H 2.135761 7.983204 4.096217 6.552580 4.572748 44 H 2.806688 5.154059 2.676416 3.641912 2.556705 45 H 4.104506 4.599346 3.786180 2.555166 3.024890 46 H 4.246021 7.406211 6.245698 2.639172 3.062187 47 H 4.424282 8.587438 6.821976 3.870537 2.512196 48 H 3.062409 7.870327 5.725515 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305433 0.000000 38 H 4.707908 2.456627 0.000000 39 H 6.301674 4.959124 4.305557 0.000000 40 H 4.763506 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801406 10.082420 7.315678 5.415792 42 H 11.087560 12.242228 13.914578 11.558320 9.475483 43 H 9.723633 11.167233 13.133720 11.531795 9.223280 44 H 6.023661 7.103541 9.054898 8.290276 6.096546 45 H 4.826175 5.525940 7.338590 6.660602 4.587217 46 H 5.803038 6.868190 8.444840 6.372283 4.036947 47 H 5.371090 6.958220 8.858622 7.544193 5.157704 48 H 6.700423 8.105700 9.917325 8.081535 5.697118 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986481 4.529724 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490509 6.393071 6.056209 4.762103 4.404145 47 H 4.891494 6.870121 5.981906 4.903614 4.822736 48 H 3.550660 5.128923 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564286625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000028 0.000000 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000128 0.000000623 0.000000174 2 9 0.000000362 0.000001065 0.000000624 3 9 -0.000000313 0.000000454 -0.000000098 4 8 -0.000000141 -0.000000033 -0.000000089 5 7 0.000000664 0.000000049 0.000000287 6 7 0.000000805 -0.000000612 0.000000443 7 7 0.000000778 -0.000000500 0.000000420 8 7 -0.000000236 0.000000095 -0.000000277 9 7 -0.000000404 -0.000002096 -0.000001098 10 6 0.000000841 -0.000000754 0.000000335 11 6 0.000000917 0.000000019 0.000000459 12 6 0.000000364 0.000000073 0.000000384 13 6 0.000000026 0.000000328 0.000000074 14 6 -0.000000195 0.000000581 0.000000218 15 6 -0.000000563 0.000000832 -0.000000078 16 6 -0.000000227 0.000000498 -0.000000027 17 6 -0.000000111 0.000000231 0.000000038 18 6 -0.000000102 -0.000000195 0.000000035 19 6 -0.000000644 -0.000001574 -0.000001186 20 6 -0.000000199 -0.000000526 -0.000000382 21 6 -0.000000030 -0.000000752 -0.000000271 22 6 0.000000012 -0.000001199 -0.000000621 23 6 -0.000000295 -0.000001352 -0.000000742 24 6 -0.000000457 -0.000001148 -0.000000541 25 6 -0.000000331 -0.000000769 -0.000000526 26 6 0.000000066 0.000000571 0.000000162 27 6 -0.000000266 0.000000441 0.000000141 28 6 -0.000000149 0.000000562 0.000000208 29 6 -0.000000028 0.000000993 0.000000281 30 6 0.000000039 0.000001157 0.000000606 31 6 0.000000196 0.000000867 0.000000582 32 1 0.000000929 -0.000001059 0.000000242 33 1 0.000000904 0.000000193 0.000000751 34 1 -0.000000127 -0.000000110 -0.000000157 35 1 0.000000010 0.000000872 0.000000357 36 1 -0.000000051 0.000000139 0.000000102 37 1 0.000000019 -0.000000567 -0.000000171 38 1 -0.000000073 -0.000001264 -0.000000579 39 1 -0.000000626 -0.000001277 -0.000000944 40 1 -0.000000472 -0.000000586 -0.000000623 41 1 -0.000000288 0.000000149 -0.000000161 42 1 -0.000000066 0.000001142 0.000000370 43 1 0.000000231 0.000001424 0.000000710 44 1 0.000000624 0.000000457 0.000000606 45 1 0.000000491 0.000000039 0.000000361 46 1 -0.000000722 0.000000543 -0.000000293 47 1 -0.000000695 0.000001002 -0.000000103 48 1 -0.000000597 0.000000976 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000050 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 73 DE= -1.50D-11 DEPred=-4.43D-12 R= 3.39D+00 Trust test= 3.39D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00296 0.00323 0.00415 0.00598 Eigenvalues --- 0.00802 0.00958 0.01137 0.01404 0.01635 Eigenvalues --- 0.01806 0.01922 0.02044 0.02077 0.02080 Eigenvalues --- 0.02139 0.02150 0.02180 0.02188 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02235 0.02238 Eigenvalues --- 0.02246 0.02262 0.02273 0.02297 0.02420 Eigenvalues --- 0.02496 0.02517 0.03252 0.04654 0.04681 Eigenvalues --- 0.04928 0.05156 0.05468 0.05557 0.05594 Eigenvalues --- 0.05797 0.05962 0.06749 0.06905 0.07273 Eigenvalues --- 0.07449 0.08558 0.08613 0.09826 0.12767 Eigenvalues --- 0.15121 0.15590 0.15774 0.15837 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16017 0.16084 0.16182 0.16844 0.18286 Eigenvalues --- 0.19006 0.19395 0.20852 0.22026 0.22122 Eigenvalues --- 0.22383 0.22944 0.23284 0.23393 0.24003 Eigenvalues --- 0.24349 0.24587 0.24800 0.24941 0.25004 Eigenvalues --- 0.25135 0.25317 0.25816 0.26064 0.27053 Eigenvalues --- 0.27789 0.29550 0.29816 0.30733 0.31483 Eigenvalues --- 0.32910 0.33713 0.34455 0.34506 0.34556 Eigenvalues --- 0.34664 0.34691 0.34820 0.35334 0.35420 Eigenvalues --- 0.35423 0.35476 0.35490 0.35495 0.35662 Eigenvalues --- 0.35790 0.35968 0.36002 0.36615 0.36948 Eigenvalues --- 0.40273 0.40450 0.41088 0.42016 0.42452 Eigenvalues --- 0.43021 0.44481 0.45516 0.46042 0.46736 Eigenvalues --- 0.46850 0.46968 0.47600 0.47785 0.48097 Eigenvalues --- 0.48382 0.49101 0.49307 0.51080 0.51893 Eigenvalues --- 0.52536 0.54035 0.54376 0.56559 0.59641 Eigenvalues --- 0.63217 0.68229 1.26484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.15004657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72641025D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 -0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 -0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 -0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D12 -3.10857 0.00000 0.00000 0.00000 0.00000 -3.10857 D13 0.04390 0.00000 0.00000 0.00000 0.00000 0.04390 D14 -1.56028 -0.00000 0.00000 -0.00001 -0.00001 -1.56029 D15 2.57734 -0.00000 0.00000 -0.00001 -0.00001 2.57733 D16 0.53725 -0.00000 0.00000 -0.00001 -0.00001 0.53724 D17 1.54141 -0.00000 0.00000 -0.00001 -0.00001 1.54140 D18 -0.60414 -0.00000 0.00000 -0.00001 -0.00001 -0.60416 D19 -2.64423 -0.00000 0.00000 -0.00001 -0.00001 -2.64425 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D23 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D24 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D25 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13275 D26 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01365 -0.00000 0.00000 -0.00000 -0.00000 0.01365 D29 3.14150 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D102 0.01503 -0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.166708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976756 6.695601 2 9 0 -1.994332 10.815299 2.800160 3 9 0 2.387432 9.359496 -0.035675 4 8 0 1.081008 8.426311 4.480076 5 7 0 1.111721 11.204395 5.090341 6 7 0 2.122923 10.931878 5.939923 7 7 0 2.690444 12.624080 4.552348 8 7 0 -0.489788 7.380853 6.490494 9 7 0 3.765620 4.212181 11.970147 10 6 0 3.042701 11.807998 5.577971 11 6 0 1.467072 12.210273 4.272040 12 6 0 -0.110323 10.433979 5.116346 13 6 0 -0.055212 9.193693 4.184461 14 6 0 -1.352948 8.342995 4.379188 15 6 0 -1.366350 7.119121 3.456263 16 6 0 -1.476124 7.894303 5.808612 17 6 0 -2.183973 7.277377 8.050634 18 6 0 -0.864729 7.031736 7.769228 19 6 0 2.980442 4.692232 11.259921 20 6 0 0.122832 6.437035 8.679358 21 6 0 -0.115421 6.360069 10.059237 22 6 0 0.815443 5.786392 10.908632 23 6 0 2.015156 5.281924 10.387159 24 6 0 2.268665 5.359987 9.011459 25 6 0 1.328008 5.933028 8.170799 26 6 0 0.069226 9.646552 2.735065 27 6 0 1.185625 9.289125 1.978592 28 6 0 1.300300 9.719485 0.666064 29 6 0 0.336647 10.505355 0.054531 30 6 0 -0.781842 10.868899 0.796896 31 6 0 -0.894627 10.438573 2.108512 32 1 0 4.000349 11.863026 6.078372 33 1 0 0.811856 12.606939 3.508982 34 1 0 0.897433 7.979333 5.329613 35 1 0 -2.211483 8.977556 4.142631 36 1 0 -2.733964 7.070053 8.957440 37 1 0 -1.029316 6.766684 10.479630 38 1 0 0.623702 5.733827 11.974872 39 1 0 3.197028 4.969357 8.608658 40 1 0 1.518844 5.987140 7.104865 41 1 0 1.958419 8.674985 2.423761 42 1 0 0.460285 10.822963 -0.974650 43 1 0 -1.568519 11.481839 0.371001 44 1 0 -0.941631 11.084355 4.839493 45 1 0 -0.251107 10.109711 6.148896 46 1 0 -0.485589 6.498870 3.638251 47 1 0 -2.260925 6.517506 3.635836 48 1 0 -1.365839 7.427487 2.407929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916606 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441516 3.878646 5.595278 2.844489 0.000000 6 N 5.931751 5.179141 6.184669 3.081332 1.348549 7 N 7.626896 5.318739 5.639085 4.496306 2.190275 8 N 2.553697 5.260954 7.401642 2.757202 4.375470 9 N 9.342771 12.683331 13.135220 9.003732 10.161986 10 C 7.212071 5.837241 6.159348 4.060716 2.081057 11 C 6.590535 4.011696 5.246943 3.809290 1.344500 12 C 4.083910 3.009919 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712537 3.806122 5.594979 2.957448 5.049804 16 C 1.734592 4.225109 7.157482 2.930352 4.262577 17 C 1.713029 6.334062 9.519525 4.972829 5.920001 18 C 2.540625 6.346889 8.769922 4.068077 5.337966 19 C 8.183119 11.567535 12.236237 7.969786 9.163192 20 C 3.979654 7.629977 9.466836 4.744395 6.048691 21 C 4.695207 8.722017 10.824421 6.068594 7.047219 22 C 6.069208 9.946460 11.619643 6.954569 7.955819 23 C 6.759193 10.210622 11.198244 6.756733 7.996758 24 C 6.292590 9.301280 9.892462 5.598777 7.132376 25 C 4.977817 7.982373 8.955964 4.460819 6.109281 26 C 5.260946 2.372442 3.624014 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648172 3.654683 28 C 7.588211 4.075509 1.343088 4.033247 4.670627 29 C 7.835508 3.614970 2.350925 4.945901 5.142838 30 C 6.922660 2.342237 3.607737 4.796067 4.704446 31 C 5.602348 1.352646 4.066185 3.684650 3.674673 32 H 7.999574 6.912352 6.800790 4.784152 3.123167 33 H 6.771558 3.403982 5.058945 4.300362 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241018 35 H 2.843641 2.286194 6.225282 3.355329 4.111041 36 H 2.447687 7.244724 10.599357 6.036575 6.843723 37 H 4.419059 8.734804 11.356429 6.572859 7.302174 38 H 6.765842 10.809755 12.669232 7.976876 8.806931 39 H 7.118192 9.739811 9.728991 5.785609 7.456726 40 H 4.922036 7.360979 7.944466 3.609816 5.607477 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595632 5.990265 6.111790 43 H 7.364437 2.554682 4.507690 5.765478 5.434412 44 H 4.146602 2.310725 6.150208 3.359381 2.072098 45 H 3.494408 3.840667 6.765621 2.719067 2.043568 46 H 4.204347 4.648684 5.471304 2.622580 5.177059 47 H 3.462165 4.386394 6.569941 3.940151 5.954600 48 H 4.608855 3.467870 4.877592 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442878 6.431307 0.000000 9 N 9.176948 11.266755 7.627291 0.000000 10 C 1.320828 1.357194 5.736793 9.953841 0.000000 11 C 2.201424 1.321532 5.663404 11.336386 2.085638 12 C 2.431783 3.599852 3.369548 10.035352 3.470243 13 C 3.293510 4.409254 2.965304 10.001556 4.286435 14 C 4.606505 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925573 3.169136 10.357299 6.776942 16 C 4.711395 6.427229 1.304398 8.888105 5.982473 17 C 6.029911 8.036490 2.305430 7.756008 7.345659 18 C 5.242473 7.366266 1.377543 6.858406 6.548457 19 C 8.244446 10.391815 6.482176 1.162487 9.106182 20 C 5.631028 7.867932 2.461142 5.389728 6.855033 21 C 6.548310 8.799803 3.730694 4.829853 7.728869 22 C 7.271423 9.522182 4.875026 3.508347 8.344841 23 C 7.191071 9.402568 5.085691 2.591201 8.171523 24 C 6.364082 8.533968 4.248321 3.508869 7.346075 25 C 5.531473 7.727845 2.867753 4.830974 6.646668 26 C 4.017567 4.363367 4.421440 11.335009 4.647097 27 C 4.389682 4.473324 5.177429 11.500560 4.769589 28 C 5.473591 5.047017 6.526684 12.813684 5.614684 29 C 6.165269 5.500883 7.201883 13.904811 6.287129 30 C 5.906975 5.407481 6.683474 13.777984 6.194168 31 C 4.901904 4.858138 5.358667 12.559367 5.423561 32 H 2.100222 2.150303 6.357755 9.659375 1.081906 33 H 3.230202 2.148954 6.155946 12.279576 3.145742 34 H 3.254508 5.039117 1.905310 8.155649 4.395740 35 H 5.082982 6.123226 3.320565 10.940958 6.138245 36 H 6.899888 8.926156 3.349440 7.712874 8.199926 37 H 6.920577 9.125698 4.072039 5.633696 8.125418 38 H 8.104813 10.336385 5.833606 3.491000 9.146991 39 H 6.620234 8.677849 4.888205 3.492308 7.481704 40 H 5.115899 7.206730 2.520811 5.645303 6.207731 41 H 4.181389 4.545557 4.920041 10.691869 4.576076 42 H 7.112492 6.226182 8.275212 14.906221 7.111681 43 H 6.703887 6.076771 7.445128 14.691533 6.962921 44 H 3.259707 3.955398 4.079938 10.964999 4.116298 45 H 2.521041 4.186136 2.760494 9.208796 3.749573 46 H 5.635032 6.959954 2.985498 9.629237 6.663196 47 H 6.634276 7.914941 3.468625 10.540137 7.738840 48 H 6.076775 6.932283 4.175760 11.318395 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380056 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883333 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965569 2.518982 1.503247 2.479215 17 C 7.207036 4.782699 4.811567 3.912245 4.669240 18 C 6.669698 4.379745 4.263793 3.667442 4.342917 19 C 10.375052 8.959017 8.918546 8.913519 9.256428 20 C 7.386590 5.359568 5.275884 4.929713 5.473904 21 C 8.379787 6.405384 6.522732 6.142184 6.763154 22 C 9.259332 7.483828 7.588295 7.339740 7.878718 23 C 9.257273 7.670906 7.619831 7.537241 7.927623 24 C 8.368456 6.824726 6.587686 6.593357 6.867903 25 C 7.390769 5.626459 5.332553 5.231805 5.558168 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724544 3.582690 2.532715 3.619720 3.661284 28 C 4.385762 4.722856 3.806967 4.766732 4.653829 29 C 4.687429 5.082012 4.350900 5.121834 5.092991 30 C 4.351267 4.392920 3.848364 4.420313 4.634083 31 C 3.660245 3.108411 2.562013 3.123695 3.613547 32 H 3.130640 4.457050 5.211508 6.628396 7.627683 33 H 1.081162 2.855834 3.585851 4.860540 5.904533 34 H 4.398159 2.662018 1.921868 2.469772 3.061719 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125487 5.740514 5.870851 4.948534 5.668839 37 H 8.625473 6.561891 6.816773 6.309112 7.040277 38 H 10.098972 8.346831 8.551145 8.270992 8.856977 39 H 8.615676 7.279898 6.927886 7.069097 7.210623 40 H 6.837760 5.136416 4.613934 4.607229 4.787277 41 H 4.019430 3.824103 2.724671 3.859930 3.813248 42 H 5.519602 6.130019 5.434766 6.172652 6.057064 43 H 4.996353 5.073721 4.697679 5.095524 5.347244 44 H 2.718739 1.091196 2.188471 2.810003 4.220994 45 H 3.299558 1.091388 2.176342 2.732619 4.175844 46 H 6.069160 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511144 2.170116 1.092910 48 H 5.863049 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749116 10.280740 6.755626 27 C 4.868212 7.229869 6.544557 10.511700 7.359633 28 C 6.122551 8.522672 7.897233 11.845925 8.739210 29 C 6.573673 8.983932 8.545518 12.897395 9.538583 30 C 5.869204 8.214726 7.958902 12.719311 9.088073 31 C 4.527934 6.853057 6.606901 11.479759 7.760383 32 H 6.768699 7.947567 7.061823 8.905556 7.158327 33 H 5.721196 7.616156 7.214120 11.288153 8.079310 34 H 2.422900 4.170343 3.155135 7.093131 3.768220 35 H 2.118887 4.261907 4.330378 9.796729 5.699576 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746003 6.892770 42 H 7.638021 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776847 8.662130 13.614711 9.866078 44 H 3.376582 5.133023 5.001298 9.872374 6.121701 45 H 2.554309 3.921058 3.532130 8.118778 4.475670 46 H 2.763849 4.791629 4.182423 8.565463 5.078066 47 H 2.689319 4.480376 4.393031 9.430282 5.579057 48 H 3.434345 5.703683 5.399191 10.233744 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029854 9.069998 9.021705 7.912350 6.702387 27 C 8.693038 9.599572 9.351459 8.128488 7.044649 28 C 10.075795 10.982464 10.709933 9.465124 8.405895 29 C 10.838907 11.845225 11.698924 10.508761 9.368179 30 C 10.323015 11.429366 11.445988 10.350495 9.120786 31 C 8.969693 10.099963 10.178107 9.135050 7.873460 32 H 7.941624 8.390502 8.112801 7.341065 6.832608 33 H 9.098850 10.063533 10.119936 9.215089 8.157208 34 H 5.100709 5.995096 5.839871 4.721995 3.527761 35 H 6.800804 8.069980 8.397399 7.540824 6.166303 36 H 2.928276 4.248909 5.272157 5.287111 4.290833 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243794 9.035674 8.656315 7.381275 6.398765 42 H 11.916187 12.911452 12.736226 11.525481 10.406904 43 H 11.054679 12.213233 12.312802 11.263151 10.000801 44 H 7.088528 8.245615 8.554963 7.776869 6.541027 45 H 5.419317 6.517953 6.812221 6.091256 4.901671 46 H 6.433145 7.420159 7.299483 6.144456 4.914601 47 H 6.774072 7.930456 8.086526 7.124209 5.812740 48 H 7.825946 8.928221 8.927636 7.816059 6.534592 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616421 5.599628 6.417018 7.180017 7.193861 33 H 3.148704 3.672831 4.081440 4.071327 3.593893 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210673 37 H 8.335389 9.139820 10.509626 11.159131 10.518781 38 H 10.049422 10.624570 12.009679 12.843068 12.381101 39 H 8.133781 8.164797 9.447015 10.583106 10.566912 40 H 5.881142 6.106784 7.445557 8.456894 8.301518 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486535 5.711444 6.135411 5.431570 46 H 3.321365 3.651431 4.732405 5.437926 5.220941 47 H 4.003988 4.723032 5.635117 5.956179 5.402027 48 H 2.662833 3.187474 3.923729 4.232046 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461397 0.000000 33 H 3.094383 4.161930 0.000000 34 H 4.431121 5.027106 4.973606 0.000000 35 H 2.829544 7.117576 4.765974 3.474296 0.000000 36 H 7.850981 8.752862 8.539066 5.212962 5.205184 37 H 9.142020 8.404837 9.278385 5.630769 6.814913 38 H 11.035624 9.150821 10.906253 7.019736 8.938906 39 H 9.428991 7.387174 9.488330 5.010013 8.078555 40 H 7.113623 6.460463 7.566501 2.739800 5.624300 41 H 3.368901 5.262059 4.237047 3.170740 4.520414 42 H 3.389606 7.959831 4.838298 6.929723 6.060564 43 H 2.135762 7.983213 4.096213 6.552579 4.572748 44 H 2.806688 5.154058 2.676422 3.641914 2.556706 45 H 4.104506 4.599344 3.786183 2.555168 3.024888 46 H 4.246019 7.406214 6.245685 2.639172 3.062187 47 H 4.424281 8.587440 6.821970 3.870536 2.512196 48 H 3.062407 7.870332 5.725504 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305411 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305556 0.000000 40 H 4.763519 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801431 10.082439 7.315653 5.415761 42 H 11.087559 12.242256 13.914601 11.558298 9.475457 43 H 9.723634 11.167265 13.133746 11.531776 9.223255 44 H 6.023668 7.103599 9.054946 8.290254 6.096511 45 H 4.826181 5.526002 7.338641 6.660579 4.587177 46 H 5.803035 6.868175 8.444825 6.372286 4.036958 47 H 5.371084 6.958194 8.858597 7.544201 5.157723 48 H 6.700420 8.105694 9.917315 8.081534 5.697122 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986481 4.529724 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490507 6.393067 6.056206 4.762103 4.404145 47 H 4.891493 6.870118 5.981904 4.903615 4.822735 48 H 3.550660 5.128920 4.541797 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562008699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000041 -0.000003 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3248 379. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3289 3006. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000221 0.000000636 0.000000322 2 9 0.000000268 0.000001102 0.000000686 3 9 -0.000000398 0.000000481 -0.000000018 4 8 -0.000000077 0.000000008 -0.000000216 5 7 0.000000641 -0.000000283 0.000000450 6 7 0.000000592 -0.000000459 0.000000155 7 7 0.000001081 -0.000000371 0.000000492 8 7 -0.000000143 -0.000000075 0.000000121 9 7 -0.000000403 -0.000002085 -0.000001096 10 6 0.000000847 -0.000000787 0.000000315 11 6 0.000000795 -0.000000137 0.000000705 12 6 0.000000564 0.000000194 0.000000371 13 6 0.000000096 0.000000403 0.000000261 14 6 -0.000000097 0.000000659 0.000000036 15 6 -0.000000570 0.000000760 -0.000000070 16 6 -0.000000020 0.000000296 0.000000174 17 6 0.000000070 0.000000152 -0.000000021 18 6 -0.000000200 -0.000000043 -0.000000295 19 6 -0.000000480 -0.000001694 -0.000001043 20 6 -0.000000242 -0.000000500 -0.000000354 21 6 -0.000000123 -0.000000694 -0.000000439 22 6 -0.000000077 -0.000001113 -0.000000545 23 6 -0.000000295 -0.000001348 -0.000000676 24 6 -0.000000492 -0.000001157 -0.000000801 25 6 -0.000000416 -0.000000748 -0.000000565 26 6 -0.000000046 0.000000533 0.000000338 27 6 0.000000004 0.000000364 -0.000000088 28 6 -0.000000249 0.000000679 0.000000041 29 6 -0.000000047 0.000000961 0.000000442 30 6 0.000000247 0.000001100 0.000000437 31 6 0.000000041 0.000001030 0.000000343 32 1 0.000000937 -0.000001049 0.000000210 33 1 0.000000811 0.000000266 0.000000639 34 1 -0.000000223 -0.000000165 -0.000000049 35 1 -0.000000062 0.000000949 0.000000325 36 1 0.000000032 0.000000185 -0.000000002 37 1 0.000000090 -0.000000527 -0.000000183 38 1 -0.000000040 -0.000001227 -0.000000528 39 1 -0.000000609 -0.000001328 -0.000000934 40 1 -0.000000514 -0.000000626 -0.000000560 41 1 -0.000000259 0.000000111 -0.000000114 42 1 -0.000000070 0.000001117 0.000000453 43 1 0.000000254 0.000001398 0.000000759 44 1 0.000000565 0.000000449 0.000000554 45 1 0.000000468 0.000000014 0.000000360 46 1 -0.000000698 0.000000548 -0.000000269 47 1 -0.000000732 0.000000997 -0.000000087 48 1 -0.000000599 0.000001022 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000607 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 0.000000053 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 74 DE= 6.37D-12 DEPred=-1.17D-11 R=-5.46D-01 Trust test=-5.46D-01 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00290 0.00322 0.00410 0.00585 Eigenvalues --- 0.00805 0.00961 0.01149 0.01400 0.01635 Eigenvalues --- 0.01806 0.01923 0.02048 0.02076 0.02080 Eigenvalues --- 0.02139 0.02151 0.02181 0.02187 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02235 0.02238 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02420 Eigenvalues --- 0.02496 0.02521 0.03255 0.04652 0.04680 Eigenvalues --- 0.04960 0.05157 0.05468 0.05555 0.05595 Eigenvalues --- 0.05829 0.05981 0.06748 0.06908 0.07284 Eigenvalues --- 0.07444 0.08580 0.08615 0.09827 0.12761 Eigenvalues --- 0.15077 0.15589 0.15782 0.15853 0.15960 Eigenvalues --- 0.15996 0.15999 0.16001 0.16005 0.16015 Eigenvalues --- 0.16017 0.16084 0.16181 0.16835 0.18367 Eigenvalues --- 0.19028 0.19400 0.20832 0.22031 0.22174 Eigenvalues --- 0.22403 0.22946 0.23277 0.23390 0.23997 Eigenvalues --- 0.24370 0.24589 0.24797 0.24941 0.25004 Eigenvalues --- 0.25138 0.25316 0.25813 0.26076 0.27039 Eigenvalues --- 0.27782 0.29546 0.29809 0.30733 0.31465 Eigenvalues --- 0.32880 0.33720 0.34457 0.34507 0.34551 Eigenvalues --- 0.34669 0.34691 0.34818 0.35335 0.35420 Eigenvalues --- 0.35424 0.35474 0.35491 0.35497 0.35663 Eigenvalues --- 0.35789 0.35966 0.36022 0.36604 0.36958 Eigenvalues --- 0.40273 0.40452 0.41066 0.42010 0.42450 Eigenvalues --- 0.42991 0.44595 0.45514 0.46000 0.46730 Eigenvalues --- 0.46847 0.46964 0.47598 0.47798 0.48096 Eigenvalues --- 0.48377 0.49087 0.49439 0.51103 0.51907 Eigenvalues --- 0.52519 0.54049 0.54361 0.56547 0.59631 Eigenvalues --- 0.63209 0.68241 1.26477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.64801625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76864853D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 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D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.954623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976741 6.695592 2 9 0 -1.994333 10.815295 2.800161 3 9 0 2.387442 9.359516 -0.035670 4 8 0 1.081009 8.426306 4.480074 5 7 0 1.111713 11.204390 5.090349 6 7 0 2.122921 10.931866 5.939921 7 7 0 2.690424 12.624094 4.552369 8 7 0 -0.489788 7.380841 6.490486 9 7 0 3.765621 4.212192 11.970150 10 6 0 3.042691 11.807998 5.577977 11 6 0 1.467053 12.210284 4.272062 12 6 0 -0.110328 10.433968 5.116350 13 6 0 -0.055212 9.193687 4.184460 14 6 0 -1.352946 8.342986 4.379180 15 6 0 -1.366344 7.119114 3.456252 16 6 0 -1.476125 7.894290 5.808604 17 6 0 -2.183972 7.277367 8.050627 18 6 0 -0.864728 7.031729 7.769221 19 6 0 2.980442 4.692241 11.259922 20 6 0 0.122833 6.437033 8.679353 21 6 0 -0.115394 6.360128 10.059240 22 6 0 0.815470 5.786455 10.908638 23 6 0 2.015156 5.281929 10.387159 24 6 0 2.268640 5.359932 9.011450 25 6 0 1.327984 5.932971 8.170788 26 6 0 0.069229 9.646553 2.735066 27 6 0 1.185630 9.289132 1.978594 28 6 0 1.300308 9.719499 0.666068 29 6 0 0.336655 10.505369 0.054537 30 6 0 -0.781837 10.868907 0.796900 31 6 0 -0.894625 10.438575 2.108514 32 1 0 4.000342 11.863024 6.078374 33 1 0 0.811830 12.606957 3.509013 34 1 0 0.897434 7.979324 5.329609 35 1 0 -2.211483 8.977545 4.142624 36 1 0 -2.733962 7.070042 8.957434 37 1 0 -1.029265 6.766793 10.479636 38 1 0 0.623752 5.733939 11.974884 39 1 0 3.196982 4.969257 8.608645 40 1 0 1.518798 5.987038 7.104848 41 1 0 1.958424 8.674992 2.423762 42 1 0 0.460294 10.822982 -0.974642 43 1 0 -1.568515 11.481847 0.371007 44 1 0 -0.941638 11.084342 4.839498 45 1 0 -0.251111 10.109696 6.148898 46 1 0 -0.485583 6.498863 3.638241 47 1 0 -2.260919 6.517498 3.635821 48 1 0 -1.365830 7.427483 2.407919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441511 3.878644 5.595276 2.844491 0.000000 6 N 5.931751 5.179137 6.184653 3.081326 1.348549 7 N 7.626891 5.318734 5.639093 4.496317 2.190276 8 N 2.553697 5.260953 7.401643 2.757201 4.375468 9 N 9.342769 12.683325 13.135221 9.003729 10.161975 10 C 7.212070 5.837237 6.159338 4.060719 2.081057 11 C 6.590527 4.011692 5.246955 3.809303 1.344500 12 C 4.083904 3.009920 5.825513 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002831 5.874925 2.437470 3.842908 15 C 3.712540 3.806124 5.594982 2.957448 5.049804 16 C 1.734592 4.225109 7.157483 2.930352 4.262577 17 C 1.713029 6.334058 9.519526 4.972827 5.919991 18 C 2.540625 6.346885 8.769922 4.068074 5.337957 19 C 8.183117 11.567530 12.236238 7.969783 9.163181 20 C 3.979654 7.629972 9.466836 4.744392 6.048680 21 C 4.695208 8.721993 10.824404 6.068572 7.047166 22 C 6.069209 9.946438 11.619627 6.954550 7.955770 23 C 6.759191 10.210616 11.198244 6.756730 7.996747 24 C 6.292587 9.301293 9.892480 5.598794 7.132406 25 C 4.977814 7.982388 8.955982 4.460840 6.109316 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033247 4.670624 29 C 7.835509 3.614970 2.350925 4.945901 5.142834 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602347 1.352646 4.066185 3.684650 3.674670 32 H 7.999575 6.912347 6.800774 4.784152 3.123167 33 H 6.771547 3.403978 5.058972 4.300379 2.134888 34 H 4.096396 4.775265 5.736834 0.977345 3.241020 35 H 2.843641 2.286195 6.225283 3.355329 4.111040 36 H 2.447689 7.244721 10.599358 6.036573 6.843713 37 H 4.419061 8.734762 11.356397 6.572822 7.302087 38 H 6.765844 10.809722 12.669207 7.976848 8.806859 39 H 7.118189 9.739836 9.729024 5.785640 7.456785 40 H 4.922030 7.361012 7.944504 3.609865 5.607557 41 H 6.555248 4.510750 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111786 43 H 7.364436 2.554682 4.507690 5.765478 5.434408 44 H 4.146594 2.310725 6.150208 3.359381 2.072097 45 H 3.494403 3.840668 6.765620 2.719066 2.043569 46 H 4.204349 4.648687 5.471310 2.622580 5.177061 47 H 3.462170 4.386395 6.569944 3.940151 5.954600 48 H 4.608858 3.467873 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442876 6.431309 0.000000 9 N 9.176936 11.266748 7.627290 0.000000 10 C 1.320828 1.357194 5.736793 9.953832 0.000000 11 C 2.201424 1.321532 5.663404 11.336377 2.085638 12 C 2.431784 3.599852 3.369544 10.035340 3.470243 13 C 3.293505 4.409259 2.965303 10.001551 4.286434 14 C 4.606503 5.891241 2.475556 10.044203 5.724077 15 C 5.734167 6.925579 3.169137 10.357303 6.776942 16 C 4.711396 6.427231 1.304398 8.888104 5.982475 17 C 6.029907 8.036481 2.305430 7.756005 7.345653 18 C 5.242467 7.366260 1.377543 6.858405 6.548452 19 C 8.244434 10.391808 6.482175 1.162487 9.106173 20 C 5.631018 7.867925 2.461142 5.389727 6.855025 21 C 6.548255 8.799745 3.730688 4.829853 7.728810 22 C 7.271371 9.522127 4.875022 3.508347 8.344785 23 C 7.191060 9.402561 5.085690 2.591201 8.171514 24 C 6.364117 8.534012 4.248324 3.508869 7.346118 25 C 5.531515 7.727893 2.867759 4.830973 6.646716 26 C 4.017558 4.363371 4.421439 11.335006 4.647092 27 C 4.389670 4.473331 5.177429 11.500559 4.769583 28 C 5.473578 5.047022 6.526684 12.813683 5.614676 29 C 6.165256 5.500883 7.201883 13.904809 6.287119 30 C 5.906966 5.407478 6.683473 13.777980 6.194159 31 C 4.901897 4.858137 5.358666 12.559363 5.423555 32 H 2.100222 2.150303 6.357757 9.659366 1.081906 33 H 3.230202 2.148954 6.155946 12.279569 3.145742 34 H 3.254506 5.039127 1.905309 8.155647 4.395744 35 H 5.082982 6.123226 3.320565 10.940956 6.138245 36 H 6.899883 8.926144 3.349440 7.712869 8.199920 37 H 6.920487 9.125599 4.072028 5.633698 8.125321 38 H 8.104736 10.336300 5.833599 3.490999 9.146905 39 H 6.620303 8.677932 4.888211 3.492308 7.481787 40 H 5.115990 7.206828 2.520823 5.645304 6.207831 41 H 4.181377 4.545569 4.920042 10.691869 4.576072 42 H 7.112479 6.226181 8.275212 14.906219 7.111670 43 H 6.703878 6.076765 7.445128 14.691528 6.962912 44 H 3.259709 3.955395 4.079932 10.964986 4.116297 45 H 2.521045 4.186135 2.760489 9.208782 3.749575 46 H 5.635028 6.959964 2.985499 9.629243 6.663198 47 H 6.634274 7.914946 3.468628 10.540145 7.738840 48 H 6.076769 6.932288 4.175761 11.318398 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380062 1.552339 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883340 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207025 4.782689 4.811564 3.912246 4.669245 18 C 6.669690 4.379735 4.263788 3.667442 4.342921 19 C 10.375043 8.959005 8.918541 8.913518 9.256432 20 C 7.386580 5.359557 5.275879 4.929713 5.473908 21 C 8.379731 6.405339 6.522708 6.142177 6.763164 22 C 9.259281 7.483788 7.588273 7.339734 7.878728 23 C 9.257264 7.670894 7.619826 7.537240 7.927627 24 C 8.368492 6.824745 6.587700 6.593362 6.867901 25 C 7.390810 5.626483 5.332571 5.231811 5.558165 26 C 3.299846 2.514513 1.523586 2.534754 2.994816 27 C 3.724556 3.582690 2.532715 3.619721 3.661287 28 C 4.385773 4.722856 3.806967 4.766734 4.653833 29 C 4.687435 5.082011 4.350900 5.121835 5.092994 30 C 4.351269 4.392920 3.848365 4.420314 4.634086 31 C 3.660247 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585862 4.860545 5.904544 34 H 4.398169 2.662018 1.921868 2.469772 3.061718 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125474 5.740504 5.870847 4.948535 5.668844 37 H 8.625380 6.561819 6.816732 6.309098 7.040290 38 H 10.098894 8.346774 8.551114 8.270984 8.856991 39 H 8.615746 7.279938 6.927914 7.069107 7.210616 40 H 6.837847 5.136474 4.613975 4.607241 4.787264 41 H 4.019446 3.824102 2.724671 3.859931 3.813250 42 H 5.519608 6.130018 5.434767 6.172653 6.057068 43 H 4.996351 5.073721 4.697679 5.095525 5.347247 44 H 2.718735 1.091196 2.188471 2.810001 4.220993 45 H 3.299556 1.091388 2.176342 2.732619 4.175844 46 H 6.069171 4.220269 2.783100 2.168432 1.092506 47 H 6.834500 4.706990 3.511145 2.170116 1.092910 48 H 5.863056 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607089 5.695922 0.000000 20 C 3.594644 2.534326 1.468768 4.227241 0.000000 21 C 4.719444 3.025702 2.501347 3.715870 1.402410 22 C 5.975343 4.403147 3.772229 2.451083 2.423367 23 C 6.322708 5.203252 4.267216 1.428714 2.798527 24 C 5.541160 4.942216 3.762450 2.451143 2.423824 25 C 4.158090 3.762403 2.485259 3.716555 1.401822 26 C 3.860722 6.240604 5.749113 10.280736 6.755622 27 C 4.868213 7.229869 6.544555 10.511699 7.359632 28 C 6.122552 8.522671 7.897232 11.845924 8.739208 29 C 6.573674 8.983931 8.545516 12.897393 9.538581 30 C 5.869204 8.214724 7.958899 12.719308 9.088069 31 C 4.527935 6.853054 6.606898 11.479755 7.760379 32 H 6.768702 7.947564 7.061819 8.905548 7.158320 33 H 5.721196 7.616142 7.214111 11.288145 8.079300 34 H 2.422900 4.170341 3.155133 7.093128 3.768217 35 H 2.118887 4.261907 4.330377 9.796727 5.699574 36 H 3.489509 1.080635 2.215254 6.603772 2.939270 37 H 4.825917 2.737539 2.728298 4.581524 2.162658 38 H 6.862915 5.066091 4.646227 2.674004 3.406726 39 H 6.183363 5.881618 4.632053 2.674490 3.407309 40 H 3.779871 4.033604 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264538 9.746002 6.892770 42 H 7.638022 10.050822 9.622081 13.914802 10.608961 43 H 6.515103 8.776845 8.662127 13.614707 9.866074 44 H 3.376578 5.133011 5.001287 9.872361 6.121688 45 H 2.554307 3.921047 3.532118 8.118764 4.475655 46 H 2.763849 4.791633 4.182427 8.565468 5.078071 47 H 2.689320 4.480384 4.393038 9.430289 5.579066 48 H 3.434345 5.703687 5.399193 10.233748 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029831 9.069978 9.021701 7.912365 6.702405 27 C 8.693018 9.599555 9.351457 8.128505 7.044668 28 C 10.075776 10.982447 10.709932 9.465141 8.405914 29 C 10.838886 11.845207 11.698922 10.508777 9.368196 30 C 10.322993 11.429346 11.445985 10.350510 9.120803 31 C 8.969669 10.099942 10.178103 9.135063 7.873476 32 H 7.941565 8.390444 8.112793 7.341113 6.832659 33 H 9.098796 10.063484 10.119927 9.215123 8.157246 34 H 5.100689 5.995078 5.839868 4.722010 3.527781 35 H 6.800795 8.069972 8.397397 7.540829 6.166309 36 H 2.928285 4.248914 5.272152 5.287100 4.290821 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243776 9.035658 8.656315 7.381293 6.398785 42 H 11.916167 12.911433 12.736224 11.525497 10.406921 43 H 11.054656 12.213212 12.312798 11.263164 10.000816 44 H 7.088483 8.245574 8.554950 7.776885 6.541048 45 H 5.419267 6.517909 6.812207 6.091274 4.901695 46 H 6.433158 7.420172 7.299488 6.144452 4.914595 47 H 6.774095 7.930478 8.086533 7.124202 5.812730 48 H 7.825954 8.928229 8.927639 7.816058 6.534590 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616414 5.599618 6.417004 7.180003 7.193849 33 H 3.148721 3.672856 4.081465 4.071346 3.593904 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294802 8.306128 9.593837 10.024556 9.210672 37 H 8.335350 9.139785 10.509591 11.159094 10.518742 38 H 10.049391 10.624543 12.009651 12.843038 12.381070 39 H 8.133810 8.164829 9.447047 10.583136 10.566941 40 H 5.881181 6.106824 7.445595 8.456930 8.301553 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164107 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135410 5.431570 46 H 3.321368 3.651435 4.732411 5.437931 5.220945 47 H 4.003990 4.723035 5.635120 5.956182 5.402029 48 H 2.662834 3.187476 3.923731 4.232049 3.844454 31 32 33 34 35 31 C 0.000000 32 H 6.461389 0.000000 33 H 3.094392 4.161931 0.000000 34 H 4.431121 5.027108 4.973619 0.000000 35 H 2.829545 7.117576 4.765974 3.474297 0.000000 36 H 7.850979 8.752858 8.539049 5.212959 5.205185 37 H 9.141980 8.404739 9.278294 5.630736 6.814895 38 H 11.035593 9.150731 10.906178 7.019711 8.938894 39 H 9.429018 7.387266 9.488396 5.010041 8.078565 40 H 7.113659 6.460567 7.566582 2.739849 5.624313 41 H 3.368901 5.262049 4.237074 3.170741 4.520414 42 H 3.389606 7.959815 4.838316 6.929723 6.060564 43 H 2.135761 7.983201 4.096217 6.552580 4.572748 44 H 2.806688 5.154059 2.676414 3.641913 2.556704 45 H 4.104506 4.599347 3.786179 2.555166 3.024890 46 H 4.246022 7.406214 6.245701 2.639171 3.062188 47 H 4.424282 8.587439 6.821978 3.870536 2.512196 48 H 3.062409 7.870328 5.725518 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305440 0.000000 38 H 4.707910 2.456627 0.000000 39 H 6.301671 4.959124 4.305557 0.000000 40 H 4.763501 4.299982 4.958066 2.472567 0.000000 41 H 8.202635 8.801399 10.082414 7.315687 5.415804 42 H 11.087559 12.242220 13.914572 11.558329 9.475492 43 H 9.723632 11.167225 13.133714 11.531803 9.223288 44 H 6.023656 7.103525 9.054887 8.290290 6.096562 45 H 4.826170 5.525922 7.338579 6.660617 4.587236 46 H 5.803039 6.868192 8.444842 6.372276 4.036939 47 H 5.371093 6.958228 8.858627 7.544184 5.157693 48 H 6.700425 8.105702 9.917325 8.081530 5.697113 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986481 4.529724 0.000000 45 H 4.562572 7.194421 6.082958 1.772368 0.000000 46 H 3.490511 6.393073 6.056210 4.762103 4.404145 47 H 4.891495 6.870121 5.981906 4.903612 4.822735 48 H 3.550661 5.128924 4.541801 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563552847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000048 0.000005 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2280 255. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000197 0.000000575 0.000000240 2 9 0.000000402 0.000001047 0.000000598 3 9 -0.000000271 0.000000440 -0.000000128 4 8 -0.000000117 -0.000000052 -0.000000118 5 7 0.000000604 0.000000013 0.000000343 6 7 0.000000784 -0.000000557 0.000000456 7 7 0.000000896 -0.000000508 0.000000462 8 7 -0.000000236 0.000000132 -0.000000416 9 7 -0.000000485 -0.000002048 -0.000001172 10 6 0.000000833 -0.000000755 0.000000279 11 6 0.000000843 -0.000000035 0.000000471 12 6 0.000000439 0.000000087 0.000000344 13 6 0.000000025 0.000000414 0.000000050 14 6 -0.000000247 0.000000459 0.000000205 15 6 -0.000000566 0.000000881 -0.000000062 16 6 -0.000000225 0.000000558 -0.000000001 17 6 -0.000000226 0.000000278 0.000000035 18 6 -0.000000099 -0.000000196 0.000000055 19 6 -0.000000398 -0.000001714 -0.000000964 20 6 -0.000000171 -0.000000550 -0.000000388 21 6 -0.000000081 -0.000000723 -0.000000271 22 6 -0.000000113 -0.000001157 -0.000000584 23 6 -0.000000307 -0.000001353 -0.000000731 24 6 -0.000000443 -0.000001114 -0.000000680 25 6 -0.000000360 -0.000000740 -0.000000597 26 6 0.000000078 0.000000566 0.000000118 27 6 -0.000000290 0.000000437 0.000000175 28 6 -0.000000202 0.000000580 0.000000234 29 6 0.000000005 0.000000986 0.000000260 30 6 0.000000023 0.000001152 0.000000659 31 6 0.000000175 0.000000863 0.000000598 32 1 0.000000915 -0.000001065 0.000000234 33 1 0.000000891 0.000000224 0.000000734 34 1 -0.000000117 -0.000000140 -0.000000105 35 1 0.000000027 0.000000873 0.000000367 36 1 -0.000000062 0.000000125 0.000000106 37 1 0.000000028 -0.000000587 -0.000000170 38 1 -0.000000080 -0.000001271 -0.000000550 39 1 -0.000000594 -0.000001287 -0.000000951 40 1 -0.000000464 -0.000000586 -0.000000604 41 1 -0.000000303 0.000000152 -0.000000156 42 1 -0.000000066 0.000001145 0.000000359 43 1 0.000000224 0.000001432 0.000000699 44 1 0.000000635 0.000000443 0.000000635 45 1 0.000000499 0.000000064 0.000000352 46 1 -0.000000718 0.000000548 -0.000000295 47 1 -0.000000685 0.000000997 -0.000000114 48 1 -0.000000595 0.000000965 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000054 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 75 DE= 3.18D-12 DEPred=-1.95D-11 R=-1.63D-01 Trust test=-1.63D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00172 0.00297 0.00323 0.00416 0.00600 Eigenvalues --- 0.00802 0.00957 0.01137 0.01406 0.01635 Eigenvalues --- 0.01806 0.01922 0.02045 0.02077 0.02080 Eigenvalues --- 0.02139 0.02150 0.02180 0.02188 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02235 0.02239 Eigenvalues --- 0.02246 0.02262 0.02273 0.02297 0.02420 Eigenvalues --- 0.02497 0.02519 0.03252 0.04653 0.04681 Eigenvalues --- 0.04927 0.05154 0.05469 0.05557 0.05594 Eigenvalues --- 0.05797 0.05963 0.06750 0.06905 0.07274 Eigenvalues --- 0.07450 0.08555 0.08614 0.09827 0.12771 Eigenvalues --- 0.15130 0.15590 0.15771 0.15836 0.15959 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16017 0.16083 0.16183 0.16856 0.18285 Eigenvalues --- 0.19001 0.19387 0.20844 0.22026 0.22110 Eigenvalues --- 0.22383 0.22945 0.23281 0.23390 0.24004 Eigenvalues --- 0.24347 0.24580 0.24800 0.24941 0.25004 Eigenvalues --- 0.25136 0.25317 0.25817 0.26059 0.27047 Eigenvalues --- 0.27791 0.29552 0.29819 0.30731 0.31488 Eigenvalues --- 0.32913 0.33723 0.34454 0.34507 0.34555 Eigenvalues --- 0.34658 0.34690 0.34819 0.35334 0.35420 Eigenvalues --- 0.35423 0.35476 0.35490 0.35495 0.35662 Eigenvalues --- 0.35791 0.35969 0.36009 0.36615 0.36957 Eigenvalues --- 0.40278 0.40443 0.41041 0.42003 0.42454 Eigenvalues --- 0.43027 0.44500 0.45516 0.46042 0.46739 Eigenvalues --- 0.46859 0.46970 0.47605 0.47784 0.48095 Eigenvalues --- 0.48378 0.49116 0.49329 0.51071 0.51871 Eigenvalues --- 0.52533 0.54037 0.54370 0.56567 0.59644 Eigenvalues --- 0.63242 0.68229 1.26456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-5.19470225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72039229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 -0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 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D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.205466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976754 6.695601 2 9 0 -1.994332 10.815300 2.800160 3 9 0 2.387431 9.359495 -0.035676 4 8 0 1.081007 8.426311 4.480076 5 7 0 1.111722 11.204394 5.090342 6 7 0 2.122923 10.931876 5.939925 7 7 0 2.690447 12.624076 4.552349 8 7 0 -0.489789 7.380853 6.490493 9 7 0 3.765622 4.212185 11.970147 10 6 0 3.042702 11.807995 5.577973 11 6 0 1.467075 12.210271 4.272040 12 6 0 -0.110323 10.433979 5.116346 13 6 0 -0.055213 9.193693 4.184461 14 6 0 -1.352949 8.342996 4.379188 15 6 0 -1.366351 7.119122 3.456262 16 6 0 -1.476125 7.894303 5.808612 17 6 0 -2.183973 7.277375 8.050634 18 6 0 -0.864729 7.031735 7.769228 19 6 0 2.980443 4.692236 11.259921 20 6 0 0.122832 6.437035 8.679357 21 6 0 -0.115423 6.360066 10.059236 22 6 0 0.815442 5.786391 10.908632 23 6 0 2.015157 5.281926 10.387159 24 6 0 2.268667 5.359991 9.011459 25 6 0 1.328010 5.933031 8.170799 26 6 0 0.069226 9.646552 2.735065 27 6 0 1.185624 9.289124 1.978592 28 6 0 1.300299 9.719485 0.666063 29 6 0 0.336647 10.505355 0.054532 30 6 0 -0.781842 10.868900 0.796896 31 6 0 -0.894627 10.438574 2.108512 32 1 0 4.000350 11.863022 6.078375 33 1 0 0.811860 12.606937 3.508981 34 1 0 0.897433 7.979333 5.329612 35 1 0 -2.211484 8.977556 4.142631 36 1 0 -2.733965 7.070051 8.957439 37 1 0 -1.029318 6.766680 10.479629 38 1 0 0.623700 5.733825 11.974871 39 1 0 3.197031 4.969363 8.608659 40 1 0 1.518847 5.987145 7.104865 41 1 0 1.958417 8.674985 2.423761 42 1 0 0.460284 10.822963 -0.974650 43 1 0 -1.568519 11.481840 0.371002 44 1 0 -0.941630 11.084356 4.839493 45 1 0 -0.251107 10.109711 6.148896 46 1 0 -0.485591 6.498870 3.638250 47 1 0 -2.260926 6.517507 3.635836 48 1 0 -1.365840 7.427488 2.407929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916607 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441517 3.878647 5.595278 2.844488 0.000000 6 N 5.931751 5.179141 6.184670 3.081331 1.348549 7 N 7.626897 5.318740 5.639085 4.496304 2.190275 8 N 2.553697 5.260954 7.401642 2.757202 4.375469 9 N 9.342771 12.683330 13.135219 9.003731 10.161982 10 C 7.212071 5.837242 6.159349 4.060715 2.081057 11 C 6.590536 4.011697 5.246941 3.809288 1.344500 12 C 4.083911 3.009919 5.825514 2.419677 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712537 3.806122 5.594979 2.957448 5.049803 16 C 1.734592 4.225109 7.157482 2.930352 4.262577 17 C 1.713029 6.334063 9.519525 4.972830 5.920001 18 C 2.540625 6.346889 8.769922 4.068077 5.337965 19 C 8.183119 11.567535 12.236236 7.969785 9.163188 20 C 3.979654 7.629977 9.466836 4.744395 6.048690 21 C 4.695207 8.722018 10.824421 6.068595 7.047220 22 C 6.069208 9.946461 11.619643 6.954570 7.955818 23 C 6.759193 10.210622 11.198243 6.756732 7.996755 24 C 6.292590 9.301279 9.892461 5.598776 7.132372 25 C 4.977817 7.982373 8.955962 4.460818 6.109277 26 C 5.260947 2.372442 3.624014 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648172 3.654683 28 C 7.588211 4.075509 1.343088 4.033246 4.670627 29 C 7.835509 3.614970 2.350925 4.945901 5.142838 30 C 6.922660 2.342237 3.607737 4.796067 4.704447 31 C 5.602349 1.352646 4.066185 3.684650 3.674674 32 H 7.999574 6.912353 6.800792 4.784151 3.123167 33 H 6.771561 3.403983 5.058941 4.300360 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241017 35 H 2.843641 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244725 10.599357 6.036575 6.843723 37 H 4.419059 8.734806 11.356430 6.572860 7.302176 38 H 6.765842 10.809755 12.669233 7.976877 8.806931 39 H 7.118192 9.739809 9.728989 5.785606 7.456720 40 H 4.922036 7.360978 7.944464 3.609813 5.607472 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595632 5.990264 6.111791 43 H 7.364438 2.554682 4.507690 5.765478 5.434413 44 H 4.146604 2.310725 6.150208 3.359381 2.072098 45 H 3.494409 3.840666 6.765621 2.719067 2.043568 46 H 4.204346 4.648684 5.471303 2.622580 5.177058 47 H 3.462164 4.386394 6.569941 3.940151 5.954600 48 H 4.608855 3.467870 4.877591 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442876 6.431306 0.000000 9 N 9.176943 11.266749 7.627291 0.000000 10 C 1.320828 1.357194 5.736790 9.953834 0.000000 11 C 2.201424 1.321532 5.663402 11.336381 2.085638 12 C 2.431783 3.599852 3.369548 10.035350 3.470243 13 C 3.293510 4.409254 2.965304 10.001555 4.286435 14 C 4.606505 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925572 3.169136 10.357300 6.776941 16 C 4.711394 6.427229 1.304398 8.888105 5.982472 17 C 6.029911 8.036491 2.305430 7.756008 7.345658 18 C 5.242472 7.366265 1.377543 6.858406 6.548455 19 C 8.244441 10.391809 6.482176 1.162487 9.106176 20 C 5.631026 7.867930 2.461142 5.389728 6.855030 21 C 6.548310 8.799803 3.730694 4.829853 7.728867 22 C 7.271422 9.522180 4.875027 3.508347 8.344838 23 C 7.191067 9.402563 5.085691 2.591201 8.171518 24 C 6.364076 8.533961 4.248321 3.508869 7.346067 25 C 5.531468 7.727839 2.867753 4.830974 6.646662 26 C 4.017568 4.363367 4.421440 11.335008 4.647098 27 C 4.389683 4.473323 5.177428 11.500560 4.769590 28 C 5.473593 5.047017 6.526684 12.813683 5.614686 29 C 6.165270 5.500883 7.201883 13.904810 6.287130 30 C 5.906976 5.407482 6.683474 13.777983 6.194169 31 C 4.901905 4.858139 5.358667 12.559366 5.423562 32 H 2.100222 2.150303 6.357753 9.659367 1.081906 33 H 3.230202 2.148954 6.155945 12.279572 3.145742 34 H 3.254507 5.039115 1.905310 8.155649 4.395738 35 H 5.082982 6.123226 3.320565 10.940958 6.138245 36 H 6.899888 8.926156 3.349440 7.712874 8.199926 37 H 6.920578 9.125700 4.072040 5.633696 8.125419 38 H 8.104812 10.336384 5.833606 3.491000 9.146989 39 H 6.620227 8.677839 4.888205 3.492308 7.481694 40 H 5.115893 7.206722 2.520811 5.645303 6.207723 41 H 4.181391 4.545556 4.920041 10.691868 4.576077 42 H 7.112494 6.226183 8.275212 14.906220 7.111683 43 H 6.703888 6.076773 7.445128 14.691532 6.962922 44 H 3.259706 3.955399 4.079938 10.964997 4.116298 45 H 2.521040 4.186136 2.760494 9.208794 3.749573 46 H 5.635032 6.959953 2.985499 9.629239 6.663196 47 H 6.634276 7.914941 3.468626 10.540139 7.738839 48 H 6.076776 6.932282 4.175761 11.318396 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965569 2.518982 1.503247 2.479215 17 C 7.207037 4.782700 4.811568 3.912246 4.669239 18 C 6.669697 4.379745 4.263793 3.667443 4.342917 19 C 10.375047 8.959015 8.918545 8.913519 9.256429 20 C 7.386588 5.359568 5.275884 4.929713 5.473904 21 C 8.379787 6.405385 6.522733 6.142185 6.763154 22 C 9.259331 7.483829 7.588295 7.339741 7.878719 23 C 9.257270 7.670905 7.619830 7.537241 7.927624 24 C 8.368451 6.824723 6.587685 6.593357 6.867904 25 C 7.390764 5.626457 5.332552 5.231805 5.558170 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582691 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766732 4.653829 29 C 4.687428 5.082012 4.350900 5.121834 5.092991 30 C 4.351268 4.392920 3.848364 4.420313 4.634083 31 C 3.660246 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855835 3.585850 4.860540 5.904532 34 H 4.398157 2.662018 1.921868 2.469772 3.061719 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125489 5.740515 5.870851 4.948534 5.668838 37 H 8.625475 6.561893 6.816775 6.309112 7.040276 38 H 10.098972 8.346832 8.551146 8.270993 8.856977 39 H 8.615669 7.279894 6.927884 7.069097 7.210624 40 H 6.837753 5.136412 4.613932 4.607229 4.787279 41 H 4.019428 3.824103 2.724671 3.859929 3.813247 42 H 5.519602 6.130019 5.434766 6.172652 6.057064 43 H 4.996353 5.073721 4.697679 5.095524 5.347244 44 H 2.718740 1.091196 2.188471 2.810003 4.220995 45 H 3.299559 1.091388 2.176342 2.732619 4.175844 46 H 6.069159 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749116 10.280739 6.755626 27 C 4.868212 7.229869 6.544556 10.511699 7.359633 28 C 6.122551 8.522672 7.897233 11.845925 8.739210 29 C 6.573673 8.983932 8.545518 12.897394 9.538583 30 C 5.869204 8.214727 7.958902 12.719311 9.088072 31 C 4.527935 6.853058 6.606901 11.479758 7.760383 32 H 6.768698 7.947566 7.061820 8.905549 7.158323 33 H 5.721197 7.616157 7.214120 11.288149 8.079309 34 H 2.422901 4.170343 3.155135 7.093130 3.768220 35 H 2.118887 4.261908 4.330378 9.796728 5.699576 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591028 2.151809 41 H 4.884953 7.125616 6.264538 9.746002 6.892770 42 H 7.638021 10.050823 9.622082 13.914803 10.608963 43 H 6.515103 8.776848 8.662130 13.614710 9.866078 44 H 3.376583 5.133025 5.001299 9.872373 6.121701 45 H 2.554309 3.921059 3.532130 8.118777 4.475670 46 H 2.763849 4.791628 4.182424 8.565464 5.078067 47 H 2.689319 4.480375 4.393032 9.430283 5.579058 48 H 3.434345 5.703682 5.399191 10.233745 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029855 9.069999 9.021705 7.912349 6.702386 27 C 8.693038 9.599573 9.351458 8.128486 7.044648 28 C 10.075796 10.982464 10.709933 9.465123 8.405894 29 C 10.838907 11.845226 11.698924 10.508760 9.368178 30 C 10.323015 11.429367 11.445988 10.350494 9.120785 31 C 8.969693 10.099963 10.178107 9.135049 7.873459 32 H 7.941622 8.390498 8.112795 7.341057 6.832600 33 H 9.098851 10.063533 10.119933 9.215084 8.157204 34 H 5.100710 5.995096 5.839871 4.721994 3.527760 35 H 6.800805 8.069980 8.397399 7.540823 6.166302 36 H 2.928276 4.248909 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243794 9.035674 8.656315 7.381274 6.398763 42 H 11.916188 12.911452 12.736225 11.525480 10.406903 43 H 11.054680 12.213233 12.312802 11.263150 10.000800 44 H 7.088529 8.245616 8.554963 7.776867 6.541025 45 H 5.419318 6.517953 6.812220 6.091254 4.901669 46 H 6.433145 7.420159 7.299484 6.144458 4.914603 47 H 6.774072 7.930456 8.086527 7.124211 5.812742 48 H 7.825947 8.928222 8.927637 7.816060 6.534593 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616422 5.599629 6.417020 7.180019 7.193862 33 H 3.148702 3.672828 4.081437 4.071325 3.593892 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335391 9.139821 10.509627 11.159132 10.518783 38 H 10.049422 10.624571 12.009679 12.843068 12.381101 39 H 8.133779 8.164795 9.447013 10.583104 10.566911 40 H 5.881140 6.106782 7.445555 8.456892 8.301516 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486535 5.711444 6.135411 5.431570 46 H 3.321365 3.651430 4.732405 5.437926 5.220941 47 H 4.003988 4.723032 5.635117 5.956179 5.402027 48 H 2.662833 3.187474 3.923728 4.232046 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461398 0.000000 33 H 3.094383 4.161931 0.000000 34 H 4.431121 5.027105 4.973604 0.000000 35 H 2.829545 7.117576 4.765975 3.474297 0.000000 36 H 7.850982 8.752861 8.539068 5.212962 5.205184 37 H 9.142021 8.404838 9.278388 5.630770 6.814913 38 H 11.035625 9.150819 10.906254 7.019736 8.938906 39 H 9.428989 7.387163 9.488323 5.010011 8.078555 40 H 7.113622 6.460454 7.566496 2.739797 5.624300 41 H 3.368901 5.262060 4.237044 3.170740 4.520414 42 H 3.389606 7.959833 4.838296 6.929723 6.060564 43 H 2.135762 7.983214 4.096213 6.552579 4.572748 44 H 2.806688 5.154058 2.676424 3.641914 2.556706 45 H 4.104506 4.599343 3.786183 2.555168 3.024888 46 H 4.246019 7.406213 6.245684 2.639172 3.062187 47 H 4.424281 8.587439 6.821969 3.870536 2.512196 48 H 3.062407 7.870332 5.725503 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305411 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305557 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801432 10.082440 7.315651 5.415758 42 H 11.087560 12.242257 13.914601 11.558296 9.475455 43 H 9.723634 11.167266 13.133746 11.531774 9.223254 44 H 6.023669 7.103601 9.054947 8.290251 6.096508 45 H 4.826183 5.526005 7.338642 6.660576 4.587174 46 H 5.803034 6.868175 8.444825 6.372288 4.036961 47 H 5.371083 6.958193 8.858597 7.544204 5.157725 48 H 6.700419 8.105693 9.917316 8.081536 5.697123 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393067 6.056206 4.762104 4.404145 47 H 4.891492 6.870118 5.981904 4.903615 4.822735 48 H 3.550660 5.128920 4.541797 4.411932 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562682394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000048 -0.000006 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 114. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3610 3364. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000094 0.000000637 0.000000219 2 9 0.000000298 0.000001093 0.000000663 3 9 -0.000000373 0.000000479 -0.000000047 4 8 -0.000000109 0.000000015 -0.000000228 5 7 0.000000628 -0.000000166 0.000000342 6 7 0.000000662 -0.000000510 0.000000278 7 7 0.000000957 -0.000000417 0.000000458 8 7 -0.000000246 0.000000038 -0.000000064 9 7 -0.000000457 -0.000002054 -0.000001145 10 6 0.000000859 -0.000000774 0.000000296 11 6 0.000000856 -0.000000072 0.000000691 12 6 0.000000517 0.000000087 0.000000374 13 6 0.000000064 0.000000425 0.000000193 14 6 -0.000000117 0.000000660 0.000000176 15 6 -0.000000563 0.000000765 -0.000000065 16 6 -0.000000082 0.000000316 0.000000090 17 6 0.000000029 0.000000194 -0.000000047 18 6 -0.000000164 -0.000000155 -0.000000081 19 6 -0.000000316 -0.000001796 -0.000000894 20 6 -0.000000223 -0.000000491 -0.000000350 21 6 -0.000000084 -0.000000720 -0.000000408 22 6 -0.000000090 -0.000001101 -0.000000569 23 6 -0.000000439 -0.000001264 -0.000000791 24 6 -0.000000511 -0.000001146 -0.000000828 25 6 -0.000000359 -0.000000782 -0.000000521 26 6 -0.000000010 0.000000542 0.000000307 27 6 -0.000000076 0.000000390 -0.000000023 28 6 -0.000000214 0.000000630 0.000000104 29 6 -0.000000051 0.000000987 0.000000380 30 6 0.000000183 0.000001117 0.000000480 31 6 0.000000089 0.000000980 0.000000422 32 1 0.000000938 -0.000001048 0.000000223 33 1 0.000000841 0.000000238 0.000000679 34 1 -0.000000206 -0.000000160 -0.000000037 35 1 -0.000000024 0.000000918 0.000000331 36 1 0.000000024 0.000000165 0.000000057 37 1 0.000000062 -0.000000529 -0.000000184 38 1 -0.000000037 -0.000001250 -0.000000534 39 1 -0.000000603 -0.000001315 -0.000000918 40 1 -0.000000509 -0.000000609 -0.000000588 41 1 -0.000000259 0.000000125 -0.000000135 42 1 -0.000000067 0.000001121 0.000000432 43 1 0.000000249 0.000001402 0.000000746 44 1 0.000000591 0.000000455 0.000000552 45 1 0.000000474 0.000000036 0.000000366 46 1 -0.000000715 0.000000547 -0.000000284 47 1 -0.000000726 0.000000989 -0.000000098 48 1 -0.000000599 0.000001009 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000032 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 76 DE= 3.64D-12 DEPred=-2.21D-11 R=-1.65D-01 Trust test=-1.65D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00293 0.00322 0.00412 0.00590 Eigenvalues --- 0.00804 0.00960 0.01144 0.01403 0.01635 Eigenvalues --- 0.01806 0.01923 0.02047 0.02076 0.02080 Eigenvalues --- 0.02139 0.02151 0.02181 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02235 0.02239 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02420 Eigenvalues --- 0.02496 0.02520 0.03255 0.04655 0.04681 Eigenvalues --- 0.04948 0.05155 0.05471 0.05556 0.05596 Eigenvalues --- 0.05820 0.05971 0.06750 0.06907 0.07278 Eigenvalues --- 0.07448 0.08570 0.08615 0.09833 0.12766 Eigenvalues --- 0.15098 0.15593 0.15777 0.15844 0.15961 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16017 0.16084 0.16185 0.16840 0.18334 Eigenvalues --- 0.19018 0.19408 0.20856 0.22029 0.22162 Eigenvalues --- 0.22399 0.22950 0.23278 0.23390 0.24001 Eigenvalues --- 0.24364 0.24585 0.24800 0.24942 0.25005 Eigenvalues --- 0.25139 0.25317 0.25814 0.26075 0.27033 Eigenvalues --- 0.27787 0.29550 0.29810 0.30720 0.31480 Eigenvalues --- 0.32893 0.33718 0.34457 0.34506 0.34554 Eigenvalues --- 0.34661 0.34691 0.34819 0.35335 0.35420 Eigenvalues --- 0.35423 0.35474 0.35491 0.35496 0.35662 Eigenvalues --- 0.35790 0.35969 0.36014 0.36612 0.36961 Eigenvalues --- 0.40284 0.40448 0.41063 0.42001 0.42453 Eigenvalues --- 0.43006 0.44566 0.45515 0.46048 0.46735 Eigenvalues --- 0.46852 0.46966 0.47600 0.47783 0.48094 Eigenvalues --- 0.48371 0.49097 0.49375 0.51099 0.51886 Eigenvalues --- 0.52545 0.54039 0.54365 0.56549 0.59635 Eigenvalues --- 0.63241 0.68243 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.84151473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76037054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91704 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 -0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 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D11 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D12 -3.10857 0.00000 0.00000 -0.00000 -0.00000 -3.10857 D13 0.04390 -0.00000 0.00000 -0.00000 -0.00000 0.04390 D14 -1.56029 0.00000 0.00000 0.00001 0.00001 -1.56029 D15 2.57733 0.00000 0.00000 0.00001 0.00001 2.57734 D16 0.53724 0.00000 0.00000 0.00001 0.00001 0.53725 D17 1.54140 0.00000 0.00000 0.00001 0.00001 1.54141 D18 -0.60416 0.00000 0.00000 0.00001 0.00001 -0.60415 D19 -2.64425 0.00000 0.00000 0.00001 0.00001 -2.64424 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D23 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D24 0.00253 -0.00000 0.00000 -0.00000 -0.00000 0.00253 D25 3.13275 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01365 0.00000 0.00000 0.00000 0.00000 0.01365 D29 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D30 0.92798 0.00000 0.00000 0.00000 0.00000 0.92798 D31 3.04409 -0.00000 0.00000 0.00000 0.00000 3.04409 D32 -1.12550 0.00000 0.00000 0.00000 0.00000 -1.12550 D33 3.05624 0.00000 0.00000 0.00000 0.00000 3.05624 D34 -1.11084 -0.00000 0.00000 0.00000 0.00000 -1.11084 D35 1.00275 0.00000 0.00000 0.00000 0.00000 1.00276 D36 -1.13863 0.00000 0.00000 0.00000 0.00000 -1.13863 D37 0.97748 -0.00000 0.00000 0.00000 0.00000 0.97748 D38 3.09107 -0.00000 0.00000 0.00000 0.00000 3.09107 D39 -1.05447 -0.00000 0.00000 0.00000 0.00000 -1.05447 D40 1.07383 0.00000 0.00000 0.00000 0.00000 1.07383 D41 3.13822 -0.00000 0.00000 0.00000 0.00000 3.13822 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03646 0.00000 0.00000 0.00000 0.00000 -1.03645 D44 1.02793 0.00000 0.00000 0.00000 0.00000 1.02793 D45 1.01223 0.00000 0.00000 0.00000 0.00000 1.01223 D46 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D47 -1.07827 -0.00000 0.00000 0.00000 0.00000 -1.07826 D48 -0.01180 -0.00000 0.00000 -0.00000 -0.00000 -0.01180 D49 -3.13816 -0.00000 0.00000 -0.00000 -0.00000 -3.13816 D50 2.06941 0.00000 0.00000 -0.00000 -0.00000 2.06941 D51 -1.05695 0.00000 0.00000 -0.00000 -0.00000 -1.05695 D52 -2.11145 -0.00000 0.00000 -0.00000 -0.00000 -2.11145 D53 1.04538 -0.00000 0.00000 -0.00000 -0.00000 1.04538 D54 1.00736 -0.00000 0.00000 0.00000 0.00000 1.00736 D55 3.10232 0.00000 0.00000 0.00000 0.00000 3.10232 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13030 0.00000 0.00000 0.00000 0.00000 -1.13030 D58 0.96465 0.00000 0.00000 0.00000 0.00000 0.96465 D59 3.05525 0.00000 0.00000 0.00000 0.00000 3.05525 D60 3.08705 -0.00000 0.00000 0.00000 0.00000 3.08705 D61 -1.10118 -0.00000 0.00000 0.00000 0.00000 -1.10118 D62 0.98942 -0.00000 0.00000 0.00000 0.00000 0.98942 D63 2.36326 -0.00000 0.00000 -0.00000 -0.00000 2.36325 D64 -0.80571 -0.00000 0.00000 0.00000 0.00000 -0.80571 D65 -1.77092 -0.00000 0.00000 -0.00000 -0.00000 -1.77092 D66 1.34330 0.00000 0.00000 0.00000 0.00000 1.34330 D67 0.30253 -0.00000 0.00000 -0.00000 -0.00000 0.30252 D68 -2.86644 0.00000 0.00000 0.00000 0.00000 -2.86644 D69 -0.01275 0.00000 0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13951 0.00000 0.00000 -0.00000 -0.00000 -3.13951 D71 3.10473 0.00000 0.00000 -0.00000 -0.00000 3.10473 D72 -0.02204 -0.00000 0.00000 -0.00000 -0.00000 -0.02204 D73 2.87563 -0.00000 0.00000 -0.00003 -0.00003 2.87560 D74 -0.26701 -0.00000 0.00000 -0.00003 -0.00003 -0.26704 D75 -0.28154 -0.00000 0.00000 -0.00003 -0.00003 -0.28157 D76 2.85900 -0.00000 0.00000 -0.00003 -0.00003 2.85897 D77 3.13083 0.00000 0.00000 -0.00000 -0.00000 3.13082 D78 -0.02897 -0.00000 0.00000 -0.00000 -0.00000 -0.02898 D79 -0.00973 0.00000 0.00000 -0.00000 -0.00000 -0.00973 D80 3.11366 -0.00000 0.00000 -0.00000 -0.00000 3.11366 D81 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D82 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D83 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 D84 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13960 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11743 0.00000 0.00000 0.00000 0.00000 -3.11743 D88 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D91 0.00627 0.00000 0.00000 0.00000 0.00000 0.00627 D92 -3.13187 0.00000 0.00000 0.00000 0.00000 -3.13187 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D96 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13298 -0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D100 0.00487 0.00000 0.00000 -0.00000 -0.00000 0.00487 D101 -3.12679 0.00000 0.00000 0.00000 0.00000 -3.12679 D102 0.01503 0.00000 0.00000 0.00000 0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.625904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976747 6.695596 2 9 0 -1.994332 10.815297 2.800161 3 9 0 2.387438 9.359508 -0.035672 4 8 0 1.081008 8.426307 4.480074 5 7 0 1.111717 11.204392 5.090346 6 7 0 2.122923 10.931870 5.939921 7 7 0 2.690432 12.624088 4.552360 8 7 0 -0.489788 7.380846 6.490489 9 7 0 3.765621 4.212188 11.970149 10 6 0 3.042696 11.807997 5.577973 11 6 0 1.467061 12.210279 4.272053 12 6 0 -0.110325 10.433972 5.116349 13 6 0 -0.055212 9.193689 4.184461 14 6 0 -1.352947 8.342990 4.379183 15 6 0 -1.366347 7.119117 3.456256 16 6 0 -1.476125 7.894295 5.808607 17 6 0 -2.183973 7.277371 8.050630 18 6 0 -0.864729 7.031732 7.769224 19 6 0 2.980442 4.692238 11.259922 20 6 0 0.122833 6.437034 8.679355 21 6 0 -0.115406 6.360103 10.059239 22 6 0 0.815458 5.786428 10.908636 23 6 0 2.015156 5.281927 10.387159 24 6 0 2.268651 5.359956 9.011454 25 6 0 1.327994 5.932996 8.170793 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289129 1.978593 28 6 0 1.300305 9.719493 0.666066 29 6 0 0.336652 10.505364 0.054535 30 6 0 -0.781839 10.868904 0.796899 31 6 0 -0.894626 10.438574 2.108514 32 1 0 4.000346 11.863024 6.078371 33 1 0 0.811839 12.606950 3.509001 34 1 0 0.897433 7.979327 5.329611 35 1 0 -2.211483 8.977550 4.142627 36 1 0 -2.733963 7.070046 8.957437 37 1 0 -1.029287 6.766746 10.479633 38 1 0 0.623730 5.733891 11.974878 39 1 0 3.197002 4.969301 8.608651 40 1 0 1.518818 5.987082 7.104855 41 1 0 1.958422 8.674989 2.423762 42 1 0 0.460290 10.822974 -0.974645 43 1 0 -1.568517 11.481844 0.371005 44 1 0 -0.941634 11.084347 4.839496 45 1 0 -0.251109 10.109702 6.148897 46 1 0 -0.485586 6.498866 3.638245 47 1 0 -2.260922 6.517501 3.635827 48 1 0 -1.365834 7.427485 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441514 3.878645 5.595277 2.844491 0.000000 6 N 5.931752 5.179138 6.184659 3.081329 1.348549 7 N 7.626893 5.318735 5.639089 4.496313 2.190276 8 N 2.553697 5.260953 7.401643 2.757201 4.375468 9 N 9.342770 12.683327 13.135221 9.003730 10.161978 10 C 7.212071 5.837238 6.159341 4.060718 2.081057 11 C 6.590530 4.011693 5.246951 3.809299 1.344500 12 C 4.083907 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002831 5.874925 2.437470 3.842908 15 C 3.712539 3.806123 5.594981 2.957448 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334060 9.519526 4.972828 5.919995 18 C 2.540625 6.346886 8.769922 4.068076 5.337960 19 C 8.183118 11.567532 12.236237 7.969784 9.163185 20 C 3.979654 7.629974 9.466836 4.744393 6.048684 21 C 4.695208 8.722003 10.824411 6.068582 7.047189 22 C 6.069209 9.946447 11.619634 6.954558 7.955790 23 C 6.759192 10.210618 11.198244 6.756731 7.996751 24 C 6.292589 9.301287 9.892473 5.598786 7.132392 25 C 4.977815 7.982381 8.955974 4.460830 6.109300 26 C 5.260946 2.372442 3.624015 2.357488 3.010148 27 C 6.418413 3.621645 2.346607 2.648172 3.654682 28 C 7.588211 4.075509 1.343088 4.033247 4.670625 29 C 7.835509 3.614970 2.350925 4.945901 5.142835 30 C 6.922660 2.342237 3.607737 4.796067 4.704444 31 C 5.602348 1.352646 4.066185 3.684650 3.674671 32 H 7.999576 6.912349 6.800779 4.784152 3.123167 33 H 6.771552 3.403979 5.058962 4.300373 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241019 35 H 2.843641 2.286194 6.225283 3.355329 4.111041 36 H 2.447688 7.244722 10.599358 6.036574 6.843717 37 H 4.419060 8.734780 11.356411 6.572838 7.302125 38 H 6.765843 10.809735 12.669218 7.976860 8.806889 39 H 7.118190 9.739825 9.729010 5.785626 7.456759 40 H 4.922033 7.360997 7.944487 3.609843 5.607522 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990265 6.111788 43 H 7.364436 2.554682 4.507690 5.765478 5.434410 44 H 4.146598 2.310725 6.150208 3.359381 2.072097 45 H 3.494406 3.840668 6.765620 2.719067 2.043568 46 H 4.204348 4.648685 5.471307 2.622580 5.177060 47 H 3.462168 4.386394 6.569943 3.940151 5.954600 48 H 4.608857 3.467871 4.877593 3.358347 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442878 6.431309 0.000000 9 N 9.176940 11.266751 7.627291 0.000000 10 C 1.320828 1.357194 5.736793 9.953836 0.000000 11 C 2.201424 1.321532 5.663404 11.336380 2.085638 12 C 2.431784 3.599852 3.369545 10.035344 3.470243 13 C 3.293507 4.409257 2.965303 10.001552 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169137 10.357302 6.776942 16 C 4.711396 6.427231 1.304398 8.888105 5.982474 17 C 6.029909 8.036485 2.305430 7.756006 7.345656 18 C 5.242470 7.366263 1.377543 6.858405 6.548455 19 C 8.244438 10.391811 6.482176 1.162487 9.106176 20 C 5.631023 7.867928 2.461142 5.389728 6.855029 21 C 6.548279 8.799770 3.730691 4.829853 7.728836 22 C 7.271394 9.522151 4.875024 3.508347 8.344809 23 C 7.191064 9.402564 5.085690 2.591201 8.171518 24 C 6.364101 8.533992 4.248323 3.508869 7.346099 25 C 5.531496 7.727872 2.867756 4.830973 6.646695 26 C 4.017562 4.363369 4.421439 11.335007 4.647094 27 C 4.389674 4.473328 5.177429 11.500559 4.769584 28 C 5.473582 5.047019 6.526684 12.813683 5.614678 29 C 6.165261 5.500882 7.201883 13.904810 6.287122 30 C 5.906969 5.407479 6.683473 13.777981 6.194162 31 C 4.901900 4.858137 5.358666 12.559364 5.423557 32 H 2.100222 2.150303 6.357757 9.659370 1.081906 33 H 3.230202 2.148954 6.155946 12.279571 3.145742 34 H 3.254507 5.039123 1.905309 8.155647 4.395742 35 H 5.082982 6.123226 3.320565 10.940957 6.138245 36 H 6.899886 8.926149 3.349440 7.712871 8.199923 37 H 6.920526 9.125642 4.072033 5.633697 8.125364 38 H 8.104769 10.336336 5.833602 3.491000 9.146942 39 H 6.620272 8.677896 4.888209 3.492308 7.481750 40 H 5.115950 7.206785 2.520818 5.645304 6.207787 41 H 4.181381 4.545564 4.920042 10.691869 4.576073 42 H 7.112484 6.226181 8.275212 14.906220 7.111673 43 H 6.703881 6.076767 7.445128 14.691530 6.962914 44 H 3.259708 3.955396 4.079934 10.964991 4.116297 45 H 2.521043 4.186136 2.760491 9.208787 3.749575 46 H 5.635030 6.959960 2.985499 9.629241 6.663197 47 H 6.634275 7.914944 3.468628 10.540143 7.738840 48 H 6.076771 6.932286 4.175761 11.318397 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965568 2.518982 1.503247 2.479215 17 C 7.207029 4.782693 4.811565 3.912246 4.669243 18 C 6.669693 4.379739 4.263790 3.667442 4.342920 19 C 10.375046 8.959009 8.918543 8.913518 9.256431 20 C 7.386584 5.359561 5.275881 4.929713 5.473907 21 C 8.379754 6.405357 6.522718 6.142180 6.763160 22 C 9.259302 7.483805 7.588282 7.339737 7.878724 23 C 9.257267 7.670899 7.619828 7.537241 7.927626 24 C 8.368476 6.824735 6.587694 6.593360 6.867902 25 C 7.390792 5.626472 5.332563 5.231809 5.558167 26 C 3.299843 2.514513 1.523586 2.534754 2.994815 27 C 3.724551 3.582690 2.532715 3.619721 3.661286 28 C 4.385769 4.722856 3.806967 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121835 5.092993 30 C 4.351268 4.392920 3.848365 4.420314 4.634084 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585858 4.860543 5.904540 34 H 4.398165 2.662018 1.921868 2.469772 3.061719 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125479 5.740508 5.870849 4.948534 5.668842 37 H 8.625420 6.561849 6.816750 6.309104 7.040284 38 H 10.098927 8.346798 8.551127 8.270987 8.856985 39 H 8.615715 7.279919 6.927901 7.069103 7.210620 40 H 6.837809 5.136448 4.613957 4.607236 4.787270 41 H 4.019440 3.824102 2.724671 3.859930 3.813250 42 H 5.519606 6.130019 5.434767 6.172652 6.057066 43 H 4.996351 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176342 2.732619 4.175844 46 H 6.069167 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280737 6.755624 27 C 4.868213 7.229869 6.544556 10.511699 7.359632 28 C 6.122551 8.522671 7.897233 11.845925 8.739209 29 C 6.573673 8.983931 8.545517 12.897393 9.538582 30 C 5.869204 8.214725 7.958900 12.719309 9.088070 31 C 4.527934 6.853055 6.606899 11.479756 7.760380 32 H 6.768701 7.947567 7.061822 8.905551 7.158324 33 H 5.721196 7.616147 7.214114 11.288148 8.079304 34 H 2.422901 4.170342 3.155134 7.093129 3.768217 35 H 2.118887 4.261907 4.330377 9.796727 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825922 2.737534 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881621 4.632053 2.674491 3.407309 40 H 3.779868 4.033608 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050822 9.622081 13.914802 10.608962 43 H 6.515102 8.776846 8.662128 13.614708 9.866076 44 H 3.376579 5.133016 5.001291 9.872366 6.121693 45 H 2.554308 3.921052 3.532123 8.118769 4.475661 46 H 2.763849 4.791631 4.182426 8.565467 5.078070 47 H 2.689320 4.480381 4.393036 9.430287 5.579063 48 H 3.434345 5.703685 5.399192 10.233747 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029841 9.069987 9.021703 7.912358 6.702397 27 C 8.693027 9.599562 9.351458 8.128497 7.044660 28 C 10.075784 10.982454 10.709932 9.465134 8.405906 29 C 10.838895 11.845215 11.698923 10.508770 9.368188 30 C 10.323002 11.429355 11.445986 10.350503 9.120795 31 C 8.969679 10.099950 10.178105 9.135057 7.873469 32 H 7.941591 8.390470 8.112797 7.341092 6.832637 33 H 9.098819 10.063505 10.119930 9.215108 8.157229 34 H 5.100697 5.995085 5.839869 4.722003 3.527772 35 H 6.800799 8.069976 8.397398 7.540826 6.166306 36 H 2.928281 4.248911 5.272154 5.287105 4.290827 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243784 9.035665 8.656315 7.381285 6.398776 42 H 11.916176 12.911441 12.736224 11.525490 10.406913 43 H 11.054666 12.213221 12.312799 11.263158 10.000809 44 H 7.088501 8.245591 8.554955 7.776877 6.541038 45 H 5.419288 6.517927 6.812212 6.091265 4.901684 46 H 6.433153 7.420167 7.299487 6.144454 4.914599 47 H 6.774086 7.930469 8.086531 7.124206 5.812735 48 H 7.825951 8.928226 8.927638 7.816059 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616416 5.599621 6.417008 7.180007 7.193853 33 H 3.148714 3.672847 4.081456 4.071340 3.593900 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294803 8.306129 9.593837 10.024557 9.210673 37 H 8.335367 9.139800 10.509606 11.159110 10.518759 38 H 10.049404 10.624554 12.009663 12.843051 12.381083 39 H 8.133797 8.164815 9.447033 10.583123 10.566928 40 H 5.881164 6.106806 7.445578 8.456914 8.301537 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651433 4.732408 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187475 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461391 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027108 4.973614 0.000000 35 H 2.829544 7.117576 4.765974 3.474297 0.000000 36 H 7.850980 8.752861 8.539055 5.212960 5.205185 37 H 9.141997 8.404783 9.278332 5.630750 6.814902 38 H 11.035606 9.150771 10.906209 7.019721 8.938899 39 H 9.429006 7.387225 9.488368 5.010028 8.078561 40 H 7.113643 6.460522 7.566547 2.739827 5.624308 41 H 3.368901 5.262052 4.237064 3.170741 4.520414 42 H 3.389606 7.959820 4.838310 6.929723 6.060564 43 H 2.135761 7.983205 4.096215 6.552580 4.572748 44 H 2.806688 5.154059 2.676417 3.641913 2.556704 45 H 4.104506 4.599346 3.786180 2.555167 3.024889 46 H 4.246021 7.406214 6.245695 2.639172 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062408 7.870329 5.725512 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305427 0.000000 38 H 4.707905 2.456626 0.000000 39 H 6.301677 4.959124 4.305556 0.000000 40 H 4.763509 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801413 10.082425 7.315672 5.415785 42 H 11.087559 12.242235 13.914584 11.558315 9.475477 43 H 9.723632 11.167242 13.133727 11.531791 9.223274 44 H 6.023660 7.103556 9.054911 8.290273 6.096539 45 H 4.826175 5.525956 7.338605 6.660599 4.587210 46 H 5.803038 6.868186 8.444835 6.372281 4.036948 47 H 5.371090 6.958214 8.858614 7.544193 5.157707 48 H 6.700423 8.105698 9.917321 8.081533 5.697118 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986481 4.529724 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490510 6.393070 6.056208 4.762103 4.404145 47 H 4.891495 6.870120 5.981905 4.903613 4.822736 48 H 3.550661 5.128922 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563055942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000028 0.000004 -0.000008 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2788 366. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000024 0.000000613 0.000000256 2 9 0.000000353 0.000001073 0.000000623 3 9 -0.000000300 0.000000448 -0.000000103 4 8 -0.000000130 -0.000000045 -0.000000063 5 7 0.000000667 -0.000000111 0.000000433 6 7 0.000000677 -0.000000515 0.000000265 7 7 0.000001013 -0.000000446 0.000000493 8 7 -0.000000244 0.000000075 -0.000000276 9 7 -0.000000528 -0.000002017 -0.000001209 10 6 0.000000842 -0.000000750 0.000000340 11 6 0.000000775 -0.000000113 0.000000511 12 6 0.000000445 0.000000186 0.000000389 13 6 0.000000034 0.000000355 0.000000085 14 6 -0.000000214 0.000000579 0.000000153 15 6 -0.000000563 0.000000842 -0.000000085 16 6 -0.000000036 0.000000433 0.000000132 17 6 -0.000000167 0.000000203 0.000000074 18 6 -0.000000096 -0.000000093 -0.000000175 19 6 -0.000000160 -0.000001871 -0.000000753 20 6 -0.000000182 -0.000000565 -0.000000338 21 6 -0.000000111 -0.000000708 -0.000000346 22 6 -0.000000288 -0.000001081 -0.000000510 23 6 -0.000000380 -0.000001301 -0.000000803 24 6 -0.000000413 -0.000001108 -0.000000880 25 6 -0.000000434 -0.000000702 -0.000000623 26 6 0.000000051 0.000000572 0.000000139 27 6 -0.000000279 0.000000439 0.000000150 28 6 -0.000000173 0.000000581 0.000000207 29 6 -0.000000024 0.000000988 0.000000290 30 6 0.000000045 0.000001152 0.000000619 31 6 0.000000222 0.000000850 0.000000564 32 1 0.000000924 -0.000001060 0.000000226 33 1 0.000000864 0.000000235 0.000000683 34 1 -0.000000122 -0.000000115 -0.000000172 35 1 -0.000000006 0.000000880 0.000000352 36 1 -0.000000041 0.000000147 0.000000068 37 1 0.000000062 -0.000000593 -0.000000178 38 1 -0.000000057 -0.000001286 -0.000000510 39 1 -0.000000552 -0.000001304 -0.000000936 40 1 -0.000000469 -0.000000584 -0.000000561 41 1 -0.000000287 0.000000143 -0.000000159 42 1 -0.000000065 0.000001141 0.000000370 43 1 0.000000230 0.000001427 0.000000709 44 1 0.000000613 0.000000441 0.000000622 45 1 0.000000491 0.000000042 0.000000331 46 1 -0.000000718 0.000000545 -0.000000286 47 1 -0.000000697 0.000001002 -0.000000101 48 1 -0.000000597 0.000000975 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000047 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 77 DE= 1.86D-11 DEPred=-7.63D-12 R=-2.44D+00 Trust test=-2.44D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00299 0.00323 0.00416 0.00609 Eigenvalues --- 0.00800 0.00955 0.01131 0.01408 0.01636 Eigenvalues --- 0.01806 0.01923 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02236 0.02239 Eigenvalues --- 0.02246 0.02262 0.02273 0.02297 0.02418 Eigenvalues --- 0.02497 0.02519 0.03252 0.04655 0.04681 Eigenvalues --- 0.04909 0.05153 0.05472 0.05557 0.05593 Eigenvalues --- 0.05798 0.05957 0.06752 0.06902 0.07272 Eigenvalues --- 0.07455 0.08556 0.08615 0.09824 0.12774 Eigenvalues --- 0.15142 0.15597 0.15767 0.15829 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16017 0.16084 0.16187 0.16860 0.18241 Eigenvalues --- 0.19006 0.19393 0.20883 0.22013 0.22070 Eigenvalues --- 0.22362 0.22950 0.23283 0.23389 0.24004 Eigenvalues --- 0.24347 0.24570 0.24802 0.24943 0.25005 Eigenvalues --- 0.25140 0.25319 0.25816 0.26054 0.27052 Eigenvalues --- 0.27797 0.29555 0.29822 0.30735 0.31491 Eigenvalues --- 0.32909 0.33717 0.34454 0.34506 0.34555 Eigenvalues --- 0.34648 0.34689 0.34819 0.35335 0.35420 Eigenvalues --- 0.35423 0.35474 0.35491 0.35494 0.35662 Eigenvalues --- 0.35790 0.35969 0.36012 0.36617 0.36961 Eigenvalues --- 0.40276 0.40446 0.41108 0.42006 0.42452 Eigenvalues --- 0.43035 0.44487 0.45519 0.45995 0.46720 Eigenvalues --- 0.46868 0.46969 0.47602 0.47776 0.48094 Eigenvalues --- 0.48374 0.49118 0.49310 0.51082 0.51854 Eigenvalues --- 0.52535 0.54030 0.54364 0.56561 0.59649 Eigenvalues --- 0.63297 0.68234 1.26490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.57071101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73982329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 -0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 -0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00001 -0.00001 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 -0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 -3.13400 -0.00000 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0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000034 0.000004 NO Predicted change in Energy=-2.035532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976754 6.695602 2 9 0 -1.994332 10.815304 2.800161 3 9 0 2.387424 9.359487 -0.035679 4 8 0 1.081006 8.426313 4.480076 5 7 0 1.111727 11.204393 5.090340 6 7 0 2.122924 10.931876 5.939928 7 7 0 2.690459 12.624067 4.552345 8 7 0 -0.489789 7.380857 6.490496 9 7 0 3.765623 4.212188 11.970148 10 6 0 3.042707 11.807990 5.577974 11 6 0 1.467086 12.210265 4.272034 12 6 0 -0.110321 10.433982 5.116345 13 6 0 -0.055213 9.193695 4.184462 14 6 0 -1.352950 8.343000 4.379190 15 6 0 -1.366356 7.119125 3.456265 16 6 0 -1.476125 7.894307 5.808614 17 6 0 -2.183975 7.277373 8.050634 18 6 0 -0.864730 7.031736 7.769229 19 6 0 2.980444 4.692238 11.259922 20 6 0 0.122832 6.437036 8.679358 21 6 0 -0.115433 6.360044 10.059234 22 6 0 0.815431 5.786369 10.908630 23 6 0 2.015157 5.281927 10.387160 24 6 0 2.268679 5.360016 9.011463 25 6 0 1.328020 5.933055 8.170803 26 6 0 0.069224 9.646552 2.735065 27 6 0 1.185621 9.289121 1.978590 28 6 0 1.300295 9.719479 0.666061 29 6 0 0.336643 10.505351 0.054529 30 6 0 -0.781844 10.868899 0.796895 31 6 0 -0.894628 10.438575 2.108512 32 1 0 4.000354 11.863016 6.078379 33 1 0 0.811874 12.606928 3.508970 34 1 0 0.897432 7.979335 5.329613 35 1 0 -2.211484 8.977562 4.142635 36 1 0 -2.733967 7.070048 8.957439 37 1 0 -1.029338 6.766638 10.479626 38 1 0 0.623681 5.733785 11.974866 39 1 0 3.197051 4.969406 8.608665 40 1 0 1.518866 5.987186 7.104872 41 1 0 1.958413 8.674981 2.423759 42 1 0 0.460280 10.822957 -0.974653 43 1 0 -1.568521 11.481840 0.371001 44 1 0 -0.941626 11.084361 4.839491 45 1 0 -0.251106 10.109716 6.148895 46 1 0 -0.485596 6.498873 3.638251 47 1 0 -2.260931 6.517512 3.635840 48 1 0 -1.365846 7.427491 2.407931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916611 0.000000 3 F 8.710064 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441522 3.878648 5.595280 2.844486 0.000000 6 N 5.931753 5.179143 6.184679 3.081333 1.348549 7 N 7.626903 5.318744 5.639085 4.496299 2.190275 8 N 2.553697 5.260955 7.401641 2.757202 4.375467 9 N 9.342771 12.683331 13.135220 9.003733 10.161981 10 C 7.212075 5.837245 6.159356 4.060714 2.081057 11 C 6.590543 4.011700 5.246937 3.809282 1.344500 12 C 4.083916 3.009919 5.825515 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874923 2.437470 3.842908 15 C 3.712533 3.806122 5.594976 2.957449 5.049803 16 C 1.734592 4.225110 7.157481 2.930352 4.262578 17 C 1.713029 6.334066 9.519525 4.972831 5.920006 18 C 2.540625 6.346891 8.769921 4.068078 5.337967 19 C 8.183120 11.567536 12.236237 7.969786 9.163188 20 C 3.979654 7.629979 9.466836 4.744396 6.048691 21 C 4.695206 8.722027 10.824428 6.068603 7.047237 22 C 6.069208 9.946468 11.619649 6.954577 7.955833 23 C 6.759194 10.210623 11.198244 6.756733 7.996755 24 C 6.292592 9.301274 9.892454 5.598769 7.132355 25 C 4.977818 7.982367 8.955955 4.460810 6.109259 26 C 5.260948 2.372442 3.624014 2.357488 3.010150 27 C 6.418413 3.621644 2.346607 2.648172 3.654684 28 C 7.588211 4.075509 1.343088 4.033246 4.670629 29 C 7.835509 3.614970 2.350925 4.945901 5.142841 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999576 6.912356 6.800802 4.784151 3.123167 33 H 6.771570 3.403986 5.058930 4.300352 2.134888 34 H 4.096397 4.775264 5.736833 0.977344 3.241014 35 H 2.843641 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244728 10.599357 6.036577 6.843729 37 H 4.419058 8.734821 11.356442 6.572874 7.302207 38 H 6.765841 10.809767 12.669243 7.976888 8.806954 39 H 7.118194 9.739800 9.728977 5.785594 7.456692 40 H 4.922039 7.360966 7.944449 3.609794 5.607437 41 H 6.555247 4.510749 2.588713 2.249471 3.771666 42 H 8.869206 4.502709 2.595632 5.990264 6.111793 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146613 2.310725 6.150208 3.359381 2.072098 45 H 3.494415 3.840665 6.765622 2.719067 2.043568 46 H 4.204343 4.648683 5.471300 2.622581 5.177058 47 H 3.462158 4.386394 6.569938 3.940152 5.954599 48 H 4.608851 3.467869 4.877590 3.358350 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442874 6.431302 0.000000 9 N 9.176940 11.266743 7.627292 0.000000 10 C 1.320828 1.357194 5.736787 9.953829 0.000000 11 C 2.201424 1.321532 5.663400 11.336378 2.085638 12 C 2.431783 3.599852 3.369549 10.035352 3.470243 13 C 3.293511 4.409252 2.965305 10.001556 4.286435 14 C 4.606504 5.891237 2.475556 10.044204 5.724076 15 C 5.734172 6.925570 3.169137 10.357302 6.776942 16 C 4.711393 6.427229 1.304398 8.888106 5.982471 17 C 6.029913 8.036496 2.305430 7.756008 7.345661 18 C 5.242472 7.366266 1.377543 6.858407 6.548455 19 C 8.244439 10.391804 6.482177 1.162487 9.106170 20 C 5.631025 7.867929 2.461142 5.389729 6.855028 21 C 6.548327 8.799821 3.730696 4.829853 7.728885 22 C 7.271436 9.522195 4.875028 3.508347 8.344853 23 C 7.191065 9.402559 5.085691 2.591201 8.171513 24 C 6.364056 8.533937 4.248319 3.508870 7.346043 25 C 5.531446 7.727815 2.867751 4.830974 6.646637 26 C 4.017572 4.363367 4.421440 11.335010 4.647101 27 C 4.389690 4.473322 5.177428 11.500560 4.769595 28 C 5.473600 5.047018 6.526683 12.813684 5.614692 29 C 6.165277 5.500887 7.201883 13.904811 6.287137 30 C 5.906981 5.407486 6.683474 13.777984 6.194175 31 C 4.901909 4.858142 5.358667 12.559367 5.423566 32 H 2.100222 2.150303 6.357749 9.659359 1.081906 33 H 3.230202 2.148954 6.155944 12.279570 3.145742 34 H 3.254507 5.039110 1.905310 8.155650 4.395735 35 H 5.082982 6.123227 3.320565 10.940958 6.138245 36 H 6.899890 8.926163 3.349440 7.712876 8.199930 37 H 6.920609 9.125734 4.072043 5.633696 8.125452 38 H 8.104836 10.336411 5.833608 3.491000 9.147015 39 H 6.620193 8.677799 4.888202 3.492309 7.481653 40 H 5.115852 7.206678 2.520807 5.645304 6.207678 41 H 4.181398 4.545553 4.920040 10.691869 4.576081 42 H 7.112501 6.226187 8.275211 14.906221 7.111690 43 H 6.703892 6.076778 7.445129 14.691533 6.962928 44 H 3.259705 3.955400 4.079940 10.965000 4.116298 45 H 2.521038 4.186136 2.760495 9.208797 3.749572 46 H 5.635034 6.959949 2.985500 9.629242 6.663195 47 H 6.634276 7.914939 3.468626 10.540141 7.738839 48 H 6.076778 6.932281 4.175762 11.318398 6.976624 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380052 1.552339 0.000000 14 C 4.787465 2.541600 1.563880 0.000000 15 C 5.883330 3.914303 2.559923 1.532918 0.000000 16 C 5.445279 2.965571 2.518983 1.503247 2.479214 17 C 7.207043 4.782706 4.811570 3.912245 4.669236 18 C 6.669699 4.379749 4.263794 3.667443 4.342917 19 C 10.375045 8.959018 8.918547 8.913520 9.256431 20 C 7.386589 5.359571 5.275886 4.929714 5.473904 21 C 8.379805 6.405400 6.522742 6.142187 6.763151 22 C 9.259346 7.483842 7.588302 7.339743 7.878717 23 C 9.257268 7.670908 7.619832 7.537242 7.927625 24 C 8.368432 6.824714 6.587679 6.593356 6.867909 25 C 7.390744 5.626446 5.332545 5.231804 5.558174 26 C 3.299835 2.514513 1.523586 2.534754 2.994813 27 C 3.724538 3.582691 2.532715 3.619719 3.661283 28 C 4.385758 4.722857 3.806967 4.766732 4.653827 29 C 4.687428 5.082012 4.350900 5.121833 5.092989 30 C 4.351269 4.392920 3.848364 4.420313 4.634081 31 C 3.660246 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211509 6.628395 7.627683 33 H 1.081162 2.855835 3.585846 4.860539 5.904528 34 H 4.398152 2.662018 1.921868 2.469772 3.061720 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125497 5.740521 5.870853 4.948533 5.668835 37 H 8.625508 6.561919 6.816789 6.309117 7.040272 38 H 10.098997 8.346852 8.551157 8.270996 8.856974 39 H 8.615635 7.279876 6.927872 7.069095 7.210631 40 H 6.837716 5.136388 4.613916 4.607225 4.787287 41 H 4.019422 3.824103 2.724671 3.859929 3.813246 42 H 5.519602 6.130019 5.434767 6.172651 6.057062 43 H 4.996356 5.073721 4.697679 5.095524 5.347242 44 H 2.718742 1.091196 2.188472 2.810005 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175844 46 H 6.069155 4.220270 2.783099 2.168432 1.092506 47 H 6.834493 4.706991 3.511144 2.170116 1.092910 48 H 5.863046 4.236843 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735051 6.607093 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719451 3.025695 2.501348 3.715870 1.402411 22 C 5.975349 4.403143 3.772230 2.451083 2.423368 23 C 6.322710 5.203256 4.267218 1.428714 2.798528 24 C 5.541158 4.942223 3.762452 2.451143 2.423825 25 C 4.158086 3.762412 2.485260 3.716555 1.401822 26 C 3.860722 6.240608 5.749117 10.280740 6.755627 27 C 4.868212 7.229870 6.544557 10.511700 7.359633 28 C 6.122550 8.522672 7.897233 11.845925 8.739210 29 C 6.573673 8.983933 8.545519 12.897395 9.538584 30 C 5.869204 8.214728 7.958903 12.719312 9.088074 31 C 4.527935 6.853060 6.606903 11.479760 7.760384 32 H 6.768696 7.947567 7.061818 8.905541 7.158319 33 H 5.721198 7.616166 7.214123 11.288147 8.079311 34 H 2.422901 4.170344 3.155136 7.093131 3.768221 35 H 2.118887 4.261908 4.330378 9.796729 5.699576 36 H 3.489508 1.080635 2.215256 6.603779 2.939274 37 H 4.825930 2.737524 2.728300 4.581523 2.162659 38 H 6.862923 5.066083 4.646228 2.674004 3.406727 39 H 6.183357 5.881628 4.632054 2.674491 3.407310 40 H 3.779863 4.033618 2.685886 4.591029 2.151809 41 H 4.884952 7.125616 6.264538 9.746002 6.892770 42 H 7.638021 10.050823 9.622083 13.914804 10.608963 43 H 6.515103 8.776850 8.662132 13.614712 9.866079 44 H 3.376586 5.133033 5.001304 9.872376 6.121706 45 H 2.554310 3.921066 3.532135 8.118780 4.475674 46 H 2.763849 4.791625 4.182423 8.565467 5.078067 47 H 2.689318 4.480370 4.393029 9.430284 5.579057 48 H 3.434345 5.703680 5.399190 10.233747 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410247 1.402047 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029863 9.070006 9.021706 7.912343 6.702379 27 C 8.693046 9.599579 9.351459 8.128480 7.044641 28 C 10.075803 10.982471 10.709933 9.465116 8.405887 29 C 10.838914 11.845232 11.698924 10.508754 9.368171 30 C 10.323023 11.429374 11.445989 10.350489 9.120779 31 C 8.969701 10.099970 10.178108 9.135043 7.873453 32 H 7.941638 8.390512 8.112788 7.341029 6.832573 33 H 9.098869 10.063548 10.119932 9.215067 8.157186 34 H 5.100717 5.995103 5.839872 4.721988 3.527752 35 H 6.800807 8.069983 8.397399 7.540822 6.166300 36 H 2.928272 4.248906 5.272159 5.287116 4.290838 37 H 1.085020 2.132638 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243801 9.035680 8.656315 7.381267 6.398756 42 H 11.916195 12.911458 12.736226 11.525474 10.406896 43 H 11.054688 12.213240 12.312803 11.263144 10.000794 44 H 7.088546 8.245630 8.554966 7.776859 6.541016 45 H 5.419336 6.517968 6.812224 6.091245 4.901658 46 H 6.433142 7.420157 7.299486 6.144463 4.914609 47 H 6.774064 7.930450 8.086527 7.124218 5.812749 48 H 7.825945 8.928221 8.927638 7.816064 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616426 5.599636 6.417029 7.180028 7.193870 33 H 3.148696 3.672818 4.081427 4.071319 3.593889 34 H 3.193309 3.609424 4.993908 5.875521 5.631614 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294806 8.306130 9.593837 10.024558 9.210675 37 H 8.335405 9.139834 10.509639 11.159145 10.518796 38 H 10.049433 10.624581 12.009690 12.843079 12.381113 39 H 8.133767 8.164783 9.447001 10.583093 10.566900 40 H 5.881125 6.106766 7.445540 8.456878 8.301503 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991593 4.930176 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321364 3.651428 4.732402 5.437923 5.220938 47 H 4.003988 4.723031 5.635115 5.956177 5.402026 48 H 2.662832 3.187473 3.923727 4.232043 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461403 0.000000 33 H 3.094380 4.161931 0.000000 34 H 4.431121 5.027102 4.973598 0.000000 35 H 2.829545 7.117576 4.765977 3.474296 0.000000 36 H 7.850984 8.752863 8.539078 5.212963 5.205184 37 H 9.142036 8.404870 9.278421 5.630782 6.814918 38 H 11.035636 9.150845 10.906279 7.019746 8.938910 39 H 9.428978 7.387117 9.488293 5.010000 8.078551 40 H 7.113609 6.460406 7.566461 2.739778 5.624296 41 H 3.368901 5.262066 4.237033 3.170740 4.520414 42 H 3.389606 7.959843 4.838290 6.929722 6.060564 43 H 2.135762 7.983222 4.096213 6.552579 4.572749 44 H 2.806687 5.154058 2.676427 3.641914 2.556707 45 H 4.104505 4.599342 3.786185 2.555168 3.024886 46 H 4.246017 7.406214 6.245677 2.639174 3.062187 47 H 4.424280 8.587439 6.821967 3.870536 2.512196 48 H 3.062405 7.870335 5.725498 3.736734 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305400 0.000000 38 H 4.707894 2.456625 0.000000 39 H 6.301691 4.959123 4.305557 0.000000 40 H 4.763526 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801444 10.082450 7.315638 5.415742 42 H 11.087560 12.242270 13.914612 11.558285 9.475442 43 H 9.723636 11.167280 13.133757 11.531764 9.223242 44 H 6.023678 7.103629 9.054967 8.290235 6.096488 45 H 4.826190 5.526034 7.338663 6.660559 4.587150 46 H 5.803031 6.868170 8.444821 6.372297 4.036972 47 H 5.371077 6.958181 8.858587 7.544215 5.157741 48 H 6.700416 8.105690 9.917313 8.081541 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529723 0.000000 45 H 4.562574 7.194422 6.082957 1.772368 0.000000 46 H 3.490504 6.393064 6.056204 4.762105 4.404146 47 H 4.891491 6.870116 5.981903 4.903616 4.822735 48 H 3.550660 5.128918 4.541795 4.411932 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561926574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000042 -0.000007 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2277 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2517 512. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 0.000000615 0.000000258 2 9 0.000000290 0.000001088 0.000000677 3 9 -0.000000384 0.000000486 -0.000000038 4 8 -0.000000058 -0.000000002 -0.000000331 5 7 0.000000617 -0.000000120 0.000000270 6 7 0.000000745 -0.000000528 0.000000402 7 7 0.000000870 -0.000000455 0.000000443 8 7 -0.000000244 0.000000029 -0.000000036 9 7 -0.000000438 -0.000002065 -0.000001132 10 6 0.000000848 -0.000000805 0.000000266 11 6 0.000000890 0.000000014 0.000000685 12 6 0.000000507 0.000000042 0.000000351 13 6 0.000000080 0.000000454 0.000000223 14 6 -0.000000115 0.000000604 0.000000122 15 6 -0.000000556 0.000000760 -0.000000050 16 6 -0.000000059 0.000000368 0.000000009 17 6 0.000000047 0.000000223 -0.000000067 18 6 -0.000000190 -0.000000200 0.000000025 19 6 -0.000000446 -0.000001718 -0.000001007 20 6 -0.000000226 -0.000000488 -0.000000348 21 6 -0.000000082 -0.000000714 -0.000000479 22 6 0.000000020 -0.000001148 -0.000000594 23 6 -0.000000414 -0.000001282 -0.000000744 24 6 -0.000000518 -0.000001154 -0.000000743 25 6 -0.000000386 -0.000000769 -0.000000482 26 6 -0.000000032 0.000000536 0.000000347 27 6 0.000000003 0.000000370 -0.000000082 28 6 -0.000000262 0.000000657 0.000000095 29 6 -0.000000033 0.000000978 0.000000407 30 6 0.000000240 0.000001104 0.000000431 31 6 0.000000015 0.000001026 0.000000391 32 1 0.000000929 -0.000001048 0.000000220 33 1 0.000000845 0.000000230 0.000000702 34 1 -0.000000243 -0.000000182 0.000000054 35 1 -0.000000037 0.000000948 0.000000332 36 1 0.000000042 0.000000162 0.000000042 37 1 0.000000066 -0.000000521 -0.000000170 38 1 -0.000000030 -0.000001238 -0.000000543 39 1 -0.000000618 -0.000001325 -0.000000913 40 1 -0.000000508 -0.000000630 -0.000000603 41 1 -0.000000262 0.000000123 -0.000000123 42 1 -0.000000069 0.000001116 0.000000451 43 1 0.000000246 0.000001399 0.000000757 44 1 0.000000584 0.000000463 0.000000530 45 1 0.000000469 0.000000034 0.000000401 46 1 -0.000000710 0.000000552 -0.000000282 47 1 -0.000000731 0.000000992 -0.000000097 48 1 -0.000000598 0.000001023 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000607 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 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 78 DE= -1.14D-11 DEPred=-2.04D-11 R= 5.59D-01 Trust test= 5.59D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00293 0.00323 0.00412 0.00595 Eigenvalues --- 0.00804 0.00960 0.01141 0.01404 0.01636 Eigenvalues --- 0.01806 0.01923 0.02046 0.02076 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02236 0.02239 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02420 Eigenvalues --- 0.02497 0.02520 0.03255 0.04657 0.04681 Eigenvalues --- 0.04948 0.05155 0.05471 0.05555 0.05596 Eigenvalues --- 0.05821 0.05970 0.06751 0.06910 0.07285 Eigenvalues --- 0.07451 0.08574 0.08615 0.09831 0.12766 Eigenvalues --- 0.15090 0.15596 0.15781 0.15838 0.15961 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16017 0.16085 0.16185 0.16842 0.18318 Eigenvalues --- 0.19027 0.19407 0.20879 0.22028 0.22158 Eigenvalues --- 0.22380 0.22954 0.23279 0.23391 0.23996 Eigenvalues --- 0.24359 0.24576 0.24801 0.24944 0.25006 Eigenvalues --- 0.25144 0.25316 0.25815 0.26080 0.27011 Eigenvalues --- 0.27791 0.29554 0.29810 0.30718 0.31482 Eigenvalues --- 0.32895 0.33710 0.34457 0.34506 0.34553 Eigenvalues --- 0.34662 0.34694 0.34819 0.35336 0.35420 Eigenvalues --- 0.35424 0.35473 0.35492 0.35496 0.35664 Eigenvalues --- 0.35792 0.35969 0.36026 0.36611 0.36964 Eigenvalues --- 0.40284 0.40445 0.41103 0.42010 0.42453 Eigenvalues --- 0.43005 0.44577 0.45515 0.46043 0.46731 Eigenvalues --- 0.46852 0.46966 0.47593 0.47779 0.48092 Eigenvalues --- 0.48366 0.49097 0.49361 0.51086 0.51883 Eigenvalues --- 0.52574 0.54042 0.54371 0.56544 0.59638 Eigenvalues --- 0.63261 0.68250 1.26515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-4.85367545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77521928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.949831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976748 6.695596 2 9 0 -1.994332 10.815297 2.800161 3 9 0 2.387438 9.359507 -0.035672 4 8 0 1.081009 8.426307 4.480074 5 7 0 1.111717 11.204393 5.090345 6 7 0 2.122925 10.931872 5.939918 7 7 0 2.690431 12.624090 4.552358 8 7 0 -0.489788 7.380846 6.490490 9 7 0 3.765619 4.212185 11.970149 10 6 0 3.042696 11.808000 5.577970 11 6 0 1.467059 12.210281 4.272052 12 6 0 -0.110324 10.433972 5.116348 13 6 0 -0.055211 9.193689 4.184461 14 6 0 -1.352947 8.342990 4.379184 15 6 0 -1.366347 7.119117 3.456257 16 6 0 -1.476124 7.894296 5.808608 17 6 0 -2.183972 7.277372 8.050631 18 6 0 -0.864728 7.031732 7.769225 19 6 0 2.980441 4.692235 11.259922 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115407 6.360100 10.059239 22 6 0 0.815457 5.786425 10.908636 23 6 0 2.015155 5.281926 10.387160 24 6 0 2.268651 5.359957 9.011455 25 6 0 1.327995 5.932997 8.170794 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185629 9.289129 1.978593 28 6 0 1.300305 9.719493 0.666066 29 6 0 0.336651 10.505363 0.054535 30 6 0 -0.781839 10.868904 0.796898 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000347 11.863027 6.078367 33 1 0 0.811837 12.606952 3.509001 34 1 0 0.897434 7.979328 5.329611 35 1 0 -2.211482 8.977550 4.142627 36 1 0 -2.733963 7.070048 8.957437 37 1 0 -1.029289 6.766743 10.479634 38 1 0 0.623728 5.733887 11.974879 39 1 0 3.197003 4.969302 8.608652 40 1 0 1.518820 5.987085 7.104856 41 1 0 1.958422 8.674989 2.423762 42 1 0 0.460290 10.822974 -0.974645 43 1 0 -1.568517 11.481843 0.371005 44 1 0 -0.941634 11.084347 4.839497 45 1 0 -0.251107 10.109702 6.148897 46 1 0 -0.485586 6.498866 3.638245 47 1 0 -2.260922 6.517502 3.635828 48 1 0 -1.365834 7.427485 2.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441514 3.878644 5.595276 2.844492 0.000000 6 N 5.931753 5.179138 6.184657 3.081329 1.348549 7 N 7.626894 5.318734 5.639089 4.496315 2.190275 8 N 2.553697 5.260953 7.401643 2.757201 4.375470 9 N 9.342770 12.683328 13.135222 9.003731 10.161982 10 C 7.212072 5.837237 6.159339 4.060719 2.081057 11 C 6.590530 4.011692 5.246952 3.809300 1.344500 12 C 4.083907 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842908 15 C 3.712539 3.806123 5.594981 2.957448 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972828 5.919996 18 C 2.540625 6.346886 8.769923 4.068076 5.337962 19 C 8.183118 11.567533 12.236239 7.969785 9.163188 20 C 3.979654 7.629974 9.466837 4.744394 6.048686 21 C 4.695208 8.722004 10.824413 6.068583 7.047192 22 C 6.069209 9.946448 11.619635 6.954560 7.955794 23 C 6.759192 10.210619 11.198245 6.756732 7.996754 24 C 6.292589 9.301287 9.892473 5.598786 7.132394 25 C 4.977815 7.982381 8.955975 4.460831 6.109301 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670625 29 C 7.835508 3.614970 2.350925 4.945901 5.142835 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602347 1.352646 4.066185 3.684650 3.674671 32 H 7.999577 6.912348 6.800777 4.784153 3.123167 33 H 6.771550 3.403978 5.058965 4.300375 2.134888 34 H 4.096396 4.775264 5.736835 0.977345 3.241020 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036574 6.843718 37 H 4.419060 8.734781 11.356413 6.572840 7.302129 38 H 6.765843 10.809737 12.669220 7.976862 8.806894 39 H 7.118190 9.739825 9.729010 5.785626 7.456759 40 H 4.922033 7.360996 7.944487 3.609843 5.607521 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990265 6.111787 43 H 7.364436 2.554682 4.507690 5.765478 5.434409 44 H 4.146597 2.310725 6.150208 3.359381 2.072097 45 H 3.494406 3.840668 6.765620 2.719067 2.043569 46 H 4.204348 4.648685 5.471308 2.622580 5.177061 47 H 3.462168 4.386394 6.569943 3.940151 5.954600 48 H 4.608857 3.467871 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442879 6.431310 0.000000 9 N 9.176945 11.266757 7.627291 0.000000 10 C 1.320828 1.357194 5.736795 9.953842 0.000000 11 C 2.201424 1.321532 5.663405 11.336385 2.085638 12 C 2.431784 3.599852 3.369545 10.035346 3.470243 13 C 3.293507 4.409258 2.965304 10.001553 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925577 3.169137 10.357301 6.776942 16 C 4.711397 6.427231 1.304398 8.888105 5.982475 17 C 6.029912 8.036486 2.305430 7.756006 7.345658 18 C 5.242473 7.366265 1.377543 6.858406 6.548458 19 C 8.244443 10.391817 6.482176 1.162487 9.106182 20 C 5.631026 7.867931 2.461142 5.389728 6.855032 21 C 6.548284 8.799775 3.730691 4.829853 7.728842 22 C 7.271399 9.522156 4.875024 3.508347 8.344816 23 C 7.191068 9.402569 5.085690 2.591201 8.171523 24 C 6.364103 8.533996 4.248323 3.508869 7.346102 25 C 5.531498 7.727874 2.867756 4.830973 6.646698 26 C 4.017561 4.363369 4.421440 11.335008 4.647093 27 C 4.389673 4.473328 5.177429 11.500561 4.769583 28 C 5.473581 5.047019 6.526684 12.813684 5.614677 29 C 6.165259 5.500881 7.201883 13.904811 6.287120 30 C 5.906968 5.407477 6.683474 13.777983 6.194160 31 C 4.901899 4.858136 5.358667 12.559365 5.423556 32 H 2.100222 2.150303 6.357759 9.659378 1.081906 33 H 3.230202 2.148954 6.155947 12.279575 3.145742 34 H 3.254507 5.039125 1.905309 8.155648 4.395744 35 H 5.082982 6.123225 3.320565 10.940957 6.138244 36 H 6.899888 8.926150 3.349440 7.712871 8.199925 37 H 6.920532 9.125647 4.072033 5.633697 8.125370 38 H 8.104775 10.336343 5.833602 3.491000 9.146950 39 H 6.620273 8.677899 4.888209 3.492308 7.481753 40 H 5.115950 7.206786 2.520818 5.645304 6.207788 41 H 4.181380 4.545565 4.920042 10.691871 4.576072 42 H 7.112482 6.226180 8.275212 14.906221 7.111671 43 H 6.703880 6.076765 7.445128 14.691531 6.962913 44 H 3.259708 3.955395 4.079934 10.964992 4.116297 45 H 2.521044 4.186136 2.760491 9.208788 3.749575 46 H 5.635030 6.959961 2.985499 9.629241 6.663198 47 H 6.634275 7.914945 3.468627 10.540142 7.738841 48 H 6.076771 6.932286 4.175761 11.318397 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207030 4.782693 4.811565 3.912246 4.669242 18 C 6.669694 4.379740 4.263791 3.667442 4.342920 19 C 10.375050 8.959011 8.918544 8.913519 9.256431 20 C 7.386586 5.359562 5.275882 4.929713 5.473907 21 C 8.379758 6.405359 6.522719 6.142181 6.763160 22 C 9.259306 7.483807 7.588283 7.339737 7.878724 23 C 9.257271 7.670900 7.619829 7.537241 7.927625 24 C 8.368479 6.824736 6.587694 6.593360 6.867902 25 C 7.390793 5.626471 5.332563 5.231809 5.558167 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724553 3.582690 2.532715 3.619721 3.661286 28 C 4.385769 4.722856 3.806967 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121834 5.092993 30 C 4.351268 4.392920 3.848365 4.420314 4.634084 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627683 33 H 1.081162 2.855834 3.585859 4.860543 5.904540 34 H 4.398167 2.662018 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125480 5.740508 5.870849 4.948534 5.668842 37 H 8.625424 6.561852 6.816751 6.309104 7.040284 38 H 10.098932 8.346800 8.551129 8.270988 8.856985 39 H 8.615717 7.279919 6.927901 7.069103 7.210620 40 H 6.837809 5.136446 4.613956 4.607236 4.787270 41 H 4.019441 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434767 6.172652 6.057066 43 H 4.996350 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732619 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025699 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541159 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280739 6.755624 27 C 4.868213 7.229869 6.544556 10.511701 7.359633 28 C 6.122551 8.522672 7.897233 11.845926 8.739210 29 C 6.573673 8.983931 8.545517 12.897394 9.538582 30 C 5.869204 8.214725 7.958900 12.719310 9.088071 31 C 4.527934 6.853055 6.606899 11.479757 7.760381 32 H 6.768703 7.947569 7.061825 8.905559 7.158328 33 H 5.721196 7.616147 7.214115 11.288151 8.079306 34 H 2.422900 4.170342 3.155134 7.093130 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825922 2.737534 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881621 4.632053 2.674491 3.407310 40 H 3.779868 4.033608 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746004 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608962 43 H 6.515102 8.776845 8.662128 13.614709 9.866076 44 H 3.376579 5.133015 5.001291 9.872367 6.121693 45 H 2.554308 3.921052 3.532123 8.118770 4.475661 46 H 2.763849 4.791631 4.182426 8.565467 5.078070 47 H 2.689320 4.480380 4.393036 9.430286 5.579062 48 H 3.434345 5.703685 5.399192 10.233747 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029842 9.069988 9.021704 7.912359 6.702397 27 C 8.693028 9.599564 9.351459 8.128498 7.044660 28 C 10.075785 10.982456 10.709934 9.465134 8.405906 29 C 10.838896 11.845216 11.698924 10.508770 9.368188 30 C 10.323003 11.429356 11.445987 10.350504 9.120795 31 C 8.969680 10.099952 10.178105 9.135057 7.873469 32 H 7.941598 8.390477 8.112803 7.341097 6.832640 33 H 9.098821 10.063508 10.119933 9.215110 8.157230 34 H 5.100699 5.995087 5.839870 4.722004 3.527772 35 H 6.800799 8.069976 8.397398 7.540826 6.166306 36 H 2.928281 4.248911 5.272154 5.287105 4.290827 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243785 9.035666 8.656316 7.381286 6.398776 42 H 11.916177 12.911442 12.736225 11.525490 10.406913 43 H 11.054667 12.213222 12.312800 11.263158 10.000809 44 H 7.088502 8.245592 8.554956 7.776877 6.541037 45 H 5.419290 6.517929 6.812213 6.091265 4.901683 46 H 6.433152 7.420166 7.299486 6.144454 4.914599 47 H 6.774085 7.930468 8.086530 7.124206 5.812735 48 H 7.825951 8.928226 8.927638 7.816059 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616415 5.599619 6.417006 7.180005 7.193851 33 H 3.148716 3.672849 4.081459 4.071341 3.593900 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335369 9.139802 10.509607 11.159111 10.518760 38 H 10.049406 10.624556 12.009665 12.843052 12.381085 39 H 8.133797 8.164815 9.447034 10.583123 10.566928 40 H 5.881163 6.106806 7.445578 8.456914 8.301537 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651434 4.732409 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461390 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027109 4.973616 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850980 8.752864 8.539055 5.212960 5.205185 37 H 9.141998 8.404790 9.278335 5.630751 6.814903 38 H 11.035608 9.150780 10.906213 7.019723 8.938900 39 H 9.429006 7.387228 9.488369 5.010028 8.078561 40 H 7.113643 6.460523 7.566547 2.739826 5.624307 41 H 3.368901 5.262051 4.237067 3.170741 4.520414 42 H 3.389606 7.959818 4.838311 6.929723 6.060564 43 H 2.135761 7.983203 4.096215 6.552580 4.572748 44 H 2.806688 5.154059 2.676416 3.641913 2.556704 45 H 4.104506 4.599346 3.786180 2.555166 3.024890 46 H 4.246021 7.406215 6.245697 2.639172 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062408 7.870329 5.725513 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305426 0.000000 38 H 4.707905 2.456626 0.000000 39 H 6.301677 4.959124 4.305556 0.000000 40 H 4.763509 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801415 10.082427 7.315673 5.415785 42 H 11.087559 12.242237 13.914586 11.558315 9.475476 43 H 9.723632 11.167243 13.133729 11.531791 9.223273 44 H 6.023660 7.103558 9.054914 8.290273 6.096537 45 H 4.826175 5.525959 7.338607 6.660599 4.587208 46 H 5.803038 6.868185 8.444834 6.372282 4.036948 47 H 5.371089 6.958212 8.858613 7.544193 5.157708 48 H 6.700423 8.105698 9.917321 8.081533 5.697118 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529724 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490510 6.393071 6.056208 4.762102 4.404145 47 H 4.891495 6.870120 5.981904 4.903612 4.822736 48 H 3.550661 5.128922 4.541799 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562047471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000040 0.000007 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 94. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2788 366. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 0.000000594 0.000000308 2 9 0.000000349 0.000001069 0.000000628 3 9 -0.000000309 0.000000448 -0.000000089 4 8 -0.000000099 -0.000000052 -0.000000068 5 7 0.000000592 -0.000000174 0.000000477 6 7 0.000000673 -0.000000515 0.000000258 7 7 0.000001084 -0.000000472 0.000000565 8 7 -0.000000138 0.000000031 -0.000000263 9 7 -0.000000473 -0.000002051 -0.000001160 10 6 0.000000840 -0.000000676 0.000000260 11 6 0.000000808 -0.000000115 0.000000509 12 6 0.000000468 0.000000212 0.000000372 13 6 0.000000019 0.000000355 0.000000119 14 6 -0.000000205 0.000000543 0.000000121 15 6 -0.000000576 0.000000856 -0.000000071 16 6 -0.000000135 0.000000455 0.000000139 17 6 -0.000000181 0.000000213 0.000000040 18 6 -0.000000153 -0.000000061 -0.000000168 19 6 -0.000000348 -0.000001750 -0.000000922 20 6 -0.000000178 -0.000000561 -0.000000370 21 6 -0.000000117 -0.000000703 -0.000000299 22 6 -0.000000228 -0.000001107 -0.000000523 23 6 -0.000000274 -0.000001366 -0.000000729 24 6 -0.000000410 -0.000001124 -0.000000791 25 6 -0.000000411 -0.000000714 -0.000000638 26 6 0.000000033 0.000000569 0.000000173 27 6 -0.000000217 0.000000416 0.000000113 28 6 -0.000000200 0.000000618 0.000000156 29 6 -0.000000021 0.000000970 0.000000328 30 6 0.000000084 0.000001137 0.000000605 31 6 0.000000175 0.000000900 0.000000509 32 1 0.000000909 -0.000001069 0.000000223 33 1 0.000000838 0.000000252 0.000000666 34 1 -0.000000122 -0.000000125 -0.000000163 35 1 -0.000000012 0.000000888 0.000000354 36 1 -0.000000043 0.000000153 0.000000049 37 1 0.000000066 -0.000000586 -0.000000176 38 1 -0.000000065 -0.000001263 -0.000000527 39 1 -0.000000581 -0.000001305 -0.000000950 40 1 -0.000000471 -0.000000595 -0.000000569 41 1 -0.000000289 0.000000135 -0.000000141 42 1 -0.000000068 0.000001141 0.000000381 43 1 0.000000233 0.000001423 0.000000716 44 1 0.000000609 0.000000442 0.000000627 45 1 0.000000493 0.000000032 0.000000331 46 1 -0.000000706 0.000000545 -0.000000281 47 1 -0.000000692 0.000001006 -0.000000101 48 1 -0.000000596 0.000000980 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000033 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 DE= 3.87D-11 DEPred=-1.95D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00297 0.00323 0.00415 0.00607 Eigenvalues --- 0.00801 0.00957 0.01136 0.01408 0.01636 Eigenvalues --- 0.01807 0.01923 0.02045 0.02077 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02419 Eigenvalues --- 0.02497 0.02519 0.03253 0.04656 0.04681 Eigenvalues --- 0.04924 0.05153 0.05471 0.05556 0.05594 Eigenvalues --- 0.05804 0.05960 0.06753 0.06906 0.07280 Eigenvalues --- 0.07454 0.08561 0.08615 0.09827 0.12772 Eigenvalues --- 0.15119 0.15597 0.15774 0.15829 0.15960 Eigenvalues --- 0.15996 0.15999 0.16001 0.16005 0.16015 Eigenvalues --- 0.16017 0.16084 0.16185 0.16862 0.18266 Eigenvalues --- 0.19010 0.19397 0.20874 0.22020 0.22093 Eigenvalues --- 0.22362 0.22951 0.23277 0.23387 0.23999 Eigenvalues --- 0.24347 0.24574 0.24802 0.24945 0.25004 Eigenvalues --- 0.25144 0.25318 0.25817 0.26064 0.27033 Eigenvalues --- 0.27796 0.29559 0.29821 0.30732 0.31489 Eigenvalues --- 0.32906 0.33713 0.34454 0.34506 0.34553 Eigenvalues --- 0.34654 0.34690 0.34819 0.35335 0.35420 Eigenvalues --- 0.35424 0.35473 0.35491 0.35495 0.35663 Eigenvalues --- 0.35791 0.35970 0.36027 0.36615 0.36962 Eigenvalues --- 0.40275 0.40440 0.41105 0.42013 0.42453 Eigenvalues --- 0.43023 0.44535 0.45517 0.46001 0.46728 Eigenvalues --- 0.46857 0.46968 0.47594 0.47772 0.48093 Eigenvalues --- 0.48368 0.49111 0.49325 0.51082 0.51848 Eigenvalues --- 0.52551 0.54038 0.54366 0.56561 0.59641 Eigenvalues --- 0.63309 0.68237 1.26515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.12882112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74498485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 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2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 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2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.286671D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976750 6.695600 2 9 0 -1.994332 10.815302 2.800160 3 9 0 2.387429 9.359494 -0.035676 4 8 0 1.081006 8.426310 4.480075 5 7 0 1.111724 11.204392 5.090342 6 7 0 2.122924 10.931873 5.939926 7 7 0 2.690452 12.624072 4.552350 8 7 0 -0.489789 7.380854 6.490494 9 7 0 3.765624 4.212191 11.970148 10 6 0 3.042704 11.807990 5.577974 11 6 0 1.467079 12.210268 4.272041 12 6 0 -0.110322 10.433979 5.116346 13 6 0 -0.055213 9.193693 4.184461 14 6 0 -1.352950 8.342997 4.379188 15 6 0 -1.366354 7.119123 3.456262 16 6 0 -1.476126 7.894303 5.808612 17 6 0 -2.183975 7.277371 8.050632 18 6 0 -0.864730 7.031734 7.769227 19 6 0 2.980445 4.692240 11.259922 20 6 0 0.122832 6.437035 8.679357 21 6 0 -0.115425 6.360062 10.059236 22 6 0 0.815440 5.786388 10.908632 23 6 0 2.015158 5.281929 10.387160 24 6 0 2.268670 5.359999 9.011460 25 6 0 1.328012 5.933037 8.170800 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300298 9.719484 0.666063 29 6 0 0.336646 10.505355 0.054531 30 6 0 -0.781842 10.868901 0.796896 31 6 0 -0.894627 10.438575 2.108513 32 1 0 4.000352 11.863016 6.078377 33 1 0 0.811864 12.606935 3.508981 34 1 0 0.897432 7.979332 5.329612 35 1 0 -2.211484 8.977558 4.142632 36 1 0 -2.733967 7.070046 8.957438 37 1 0 -1.029323 6.766671 10.479628 38 1 0 0.623697 5.733818 11.974870 39 1 0 3.197037 4.969376 8.608660 40 1 0 1.518851 5.987155 7.104866 41 1 0 1.958416 8.674983 2.423760 42 1 0 0.460284 10.822963 -0.974650 43 1 0 -1.568519 11.481841 0.371002 44 1 0 -0.941629 11.084356 4.839493 45 1 0 -0.251107 10.109711 6.148896 46 1 0 -0.485594 6.498871 3.638248 47 1 0 -2.260930 6.517509 3.635836 48 1 0 -1.365843 7.427490 2.407928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792659 0.000000 5 N 5.441520 3.878648 5.595279 2.844488 0.000000 6 N 5.931753 5.179142 6.184672 3.081331 1.348549 7 N 7.626901 5.318742 5.639085 4.496303 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375467 9 N 9.342771 12.683329 13.135219 9.003731 10.161978 10 C 7.212074 5.837244 6.159350 4.060715 2.081057 11 C 6.590540 4.011699 5.246941 3.809287 1.344500 12 C 4.083914 3.009920 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712534 3.806122 5.594978 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972830 5.920003 18 C 2.540625 6.346890 8.769922 4.068077 5.337965 19 C 8.183119 11.567534 12.236236 7.969785 9.163184 20 C 3.979654 7.629977 9.466836 4.744395 6.048688 21 C 4.695207 8.722019 10.824422 6.068596 7.047221 22 C 6.069208 9.946461 11.619643 6.954571 7.955818 23 C 6.759193 10.210621 11.198243 6.756732 7.996752 24 C 6.292591 9.301278 9.892459 5.598773 7.132364 25 C 4.977817 7.982371 8.955960 4.460815 6.109270 26 C 5.260948 2.372442 3.624015 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648171 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670627 29 C 7.835510 3.614970 2.350925 4.945901 5.142839 30 C 6.922662 2.342237 3.607737 4.796067 4.704448 31 C 5.602350 1.352646 4.066185 3.684650 3.674674 32 H 7.999576 6.912354 6.800793 4.784151 3.123167 33 H 6.771565 3.403985 5.058940 4.300359 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241015 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036576 6.843726 37 H 4.419059 8.734808 11.356432 6.572863 7.302181 38 H 6.765842 10.809757 12.669234 7.976879 8.806933 39 H 7.118193 9.739807 9.728986 5.785603 7.456710 40 H 4.922037 7.360975 7.944460 3.609808 5.607461 41 H 6.555247 4.510749 2.588713 2.249470 3.771665 42 H 8.869206 4.502709 2.595632 5.990264 6.111791 43 H 7.364439 2.554682 4.507690 5.765478 5.434414 44 H 4.146609 2.310725 6.150207 3.359381 2.072098 45 H 3.494413 3.840666 6.765621 2.719067 2.043568 46 H 4.204344 4.648683 5.471302 2.622581 5.177058 47 H 3.462161 4.386394 6.569940 3.940152 5.954600 48 H 4.608853 3.467869 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442874 6.431303 0.000000 9 N 9.176937 11.266742 7.627292 0.000000 10 C 1.320828 1.357194 5.736788 9.953827 0.000000 11 C 2.201424 1.321532 5.663401 11.336376 2.085638 12 C 2.431783 3.599852 3.369547 10.035348 3.470243 13 C 3.293510 4.409254 2.965304 10.001554 4.286435 14 C 4.606504 5.891238 2.475556 10.044204 5.724076 15 C 5.734170 6.925572 3.169137 10.357302 6.776941 16 C 4.711394 6.427229 1.304398 8.888105 5.982471 17 C 6.029912 8.036493 2.305430 7.756008 7.345660 18 C 5.242471 7.366264 1.377543 6.858406 6.548454 19 C 8.244436 10.391803 6.482176 1.162487 9.106169 20 C 5.631023 7.867927 2.461142 5.389729 6.855026 21 C 6.548310 8.799804 3.730695 4.829853 7.728868 22 C 7.271421 9.522179 4.875027 3.508347 8.344837 23 C 7.191062 9.402558 5.085691 2.591201 8.171511 24 C 6.364067 8.533951 4.248320 3.508870 7.346057 25 C 5.531459 7.727830 2.867752 4.830974 6.646652 26 C 4.017569 4.363367 4.421440 11.335008 4.647098 27 C 4.389684 4.473323 5.177428 11.500559 4.769591 28 C 5.473594 5.047017 6.526683 12.813682 5.614687 29 C 6.165272 5.500884 7.201883 13.904810 6.287132 30 C 5.906978 5.407484 6.683474 13.777982 6.194170 31 C 4.901906 4.858140 5.358667 12.559365 5.423563 32 H 2.100222 2.150303 6.357750 9.659358 1.081906 33 H 3.230202 2.148954 6.155944 12.279567 3.145742 34 H 3.254506 5.039113 1.905309 8.155648 4.395736 35 H 5.082982 6.123227 3.320565 10.940958 6.138245 36 H 6.899889 8.926159 3.349440 7.712875 8.199928 37 H 6.920582 9.125705 4.072040 5.633696 8.125424 38 H 8.104814 10.336386 5.833606 3.491000 9.146991 39 H 6.620214 8.677826 4.888204 3.492309 7.481680 40 H 5.115880 7.206709 2.520810 5.645304 6.207709 41 H 4.181392 4.545555 4.920041 10.691868 4.576077 42 H 7.112495 6.226184 8.275211 14.906220 7.111684 43 H 6.703889 6.076775 7.445128 14.691531 6.962924 44 H 3.259706 3.955399 4.079938 10.964996 4.116298 45 H 2.521040 4.186136 2.760493 9.208792 3.749573 46 H 5.635033 6.959952 2.985501 9.629242 6.663195 47 H 6.634276 7.914940 3.468627 10.540142 7.738839 48 H 6.076776 6.932282 4.175762 11.318399 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207039 4.782702 4.811568 3.912245 4.669238 18 C 6.669697 4.379746 4.263793 3.667443 4.342918 19 C 10.375042 8.959013 8.918545 8.913519 9.256432 20 C 7.386586 5.359567 5.275884 4.929713 5.473906 21 C 8.379788 6.405386 6.522734 6.142185 6.763155 22 C 9.259331 7.483829 7.588296 7.339741 7.878720 23 C 9.257265 7.670903 7.619830 7.537242 7.927626 24 C 8.368443 6.824719 6.587683 6.593357 6.867907 25 C 7.390757 5.626452 5.332550 5.231805 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582691 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766732 4.653829 29 C 4.687429 5.082012 4.350900 5.121834 5.092990 30 C 4.351269 4.392920 3.848364 4.420313 4.634082 31 C 3.660247 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855835 3.585850 4.860540 5.904532 34 H 4.398156 2.662018 1.921868 2.469772 3.061720 35 H 4.898876 2.735719 2.167480 1.093485 2.153864 36 H 8.125492 5.740517 5.870852 4.948534 5.668837 37 H 8.625480 6.561897 6.816777 6.309113 7.040276 38 H 10.098974 8.346834 8.551147 8.270993 8.856978 39 H 8.615657 7.279888 6.927880 7.069097 7.210628 40 H 6.837743 5.136405 4.613928 4.607228 4.787283 41 H 4.019427 3.824103 2.724671 3.859929 3.813248 42 H 5.519603 6.130019 5.434766 6.172652 6.057063 43 H 4.996355 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175844 46 H 6.069158 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975348 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749116 10.280738 6.755626 27 C 4.868212 7.229870 6.544556 10.511699 7.359633 28 C 6.122551 8.522672 7.897233 11.845924 8.739209 29 C 6.573673 8.983932 8.545518 12.897393 9.538583 30 C 5.869204 8.214728 7.958902 12.719310 9.088072 31 C 4.527935 6.853059 6.606902 11.479758 7.760383 32 H 6.768697 7.947567 7.061818 8.905540 7.158319 33 H 5.721198 7.616160 7.214120 11.288145 8.079308 34 H 2.422901 4.170344 3.155135 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825928 2.737527 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779864 4.033615 2.685885 4.591029 2.151809 41 H 4.884952 7.125616 6.264538 9.746001 6.892770 42 H 7.638022 10.050823 9.622082 13.914802 10.608963 43 H 6.515103 8.776849 8.662131 13.614710 9.866078 44 H 3.376584 5.133028 5.001300 9.872372 6.121701 45 H 2.554309 3.921062 3.532131 8.118775 4.475669 46 H 2.763849 4.791627 4.182424 8.565468 5.078069 47 H 2.689319 4.480373 4.393032 9.430286 5.579059 48 H 3.434345 5.703681 5.399191 10.233748 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029856 9.069999 9.021704 7.912347 6.702384 27 C 8.693039 9.599573 9.351458 8.128484 7.044646 28 C 10.075797 10.982465 10.709932 9.465121 8.405892 29 C 10.838908 11.845226 11.698923 10.508758 9.368176 30 C 10.323016 11.429367 11.445987 10.350492 9.120784 31 C 8.969694 10.099964 10.178106 9.135047 7.873457 32 H 7.941622 8.390497 8.112787 7.341044 6.832590 33 H 9.098853 10.063533 10.119930 9.215077 8.157198 34 H 5.100711 5.995097 5.839870 4.721992 3.527757 35 H 6.800804 8.069980 8.397399 7.540823 6.166302 36 H 2.928275 4.248908 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243795 9.035675 8.656314 7.381272 6.398761 42 H 11.916189 12.911452 12.736225 11.525478 10.406901 43 H 11.054681 12.213234 12.312801 11.263148 10.000798 44 H 7.088532 8.245617 8.554961 7.776863 6.541022 45 H 5.419320 6.517955 6.812219 6.091250 4.901665 46 H 6.433146 7.420161 7.299487 6.144461 4.914607 47 H 6.774072 7.930457 8.086530 7.124215 5.812746 48 H 7.825947 8.928223 8.927639 7.816063 6.534595 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616422 5.599630 6.417021 7.180020 7.193864 33 H 3.148702 3.672827 4.081436 4.071325 3.593893 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294806 8.306129 9.593837 10.024558 9.210675 37 H 8.335393 9.139824 10.509629 11.159134 10.518785 38 H 10.049424 10.624572 12.009681 12.843070 12.381103 39 H 8.133776 8.164792 9.447010 10.583101 10.566908 40 H 5.881136 6.106778 7.445551 8.456889 8.301513 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321364 3.651430 4.732404 5.437925 5.220940 47 H 4.003988 4.723032 5.635116 5.956178 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461399 0.000000 33 H 3.094383 4.161930 0.000000 34 H 4.431121 5.027102 4.973603 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850983 8.752863 8.539072 5.212962 5.205184 37 H 9.142024 8.404842 9.278393 5.630772 6.814913 38 H 11.035626 9.150820 10.906256 7.019737 8.938906 39 H 9.428986 7.387146 9.488313 5.010008 8.078554 40 H 7.113619 6.460439 7.566486 2.739792 5.624299 41 H 3.368901 5.262060 4.237042 3.170740 4.520414 42 H 3.389606 7.959835 4.838296 6.929723 6.060564 43 H 2.135761 7.983216 4.096214 6.552579 4.572749 44 H 2.806688 5.154058 2.676424 3.641914 2.556706 45 H 4.104505 4.599343 3.786183 2.555168 3.024887 46 H 4.246018 7.406213 6.245683 2.639174 3.062187 47 H 4.424280 8.587439 6.821969 3.870537 2.512196 48 H 3.062406 7.870333 5.725502 3.736734 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305409 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301687 4.959123 4.305557 0.000000 40 H 4.763521 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801434 10.082441 7.315648 5.415754 42 H 11.087560 12.242259 13.914603 11.558293 9.475452 43 H 9.723635 11.167268 13.133748 11.531771 9.223251 44 H 6.023673 7.103606 9.054950 8.290245 6.096502 45 H 4.826185 5.526009 7.338644 6.660570 4.587167 46 H 5.803033 6.868175 8.444826 6.372293 4.036966 47 H 5.371081 6.958192 8.858597 7.544210 5.157731 48 H 6.700418 8.105693 9.917316 8.081539 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762104 4.404146 47 H 4.891493 6.870118 5.981903 4.903615 4.822735 48 H 3.550661 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562802241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000025 -0.000005 0.000009 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2786 395. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3284 1977. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 0.000000646 0.000000194 2 9 0.000000327 0.000001081 0.000000653 3 9 -0.000000352 0.000000472 -0.000000064 4 8 -0.000000137 0.000000007 -0.000000180 5 7 0.000000721 -0.000000042 0.000000311 6 7 0.000000683 -0.000000568 0.000000319 7 7 0.000000845 -0.000000408 0.000000396 8 7 -0.000000279 0.000000061 -0.000000058 9 7 -0.000000432 -0.000002074 -0.000001122 10 6 0.000000858 -0.000000823 0.000000360 11 6 0.000000810 -0.000000056 0.000000612 12 6 0.000000484 0.000000099 0.000000379 13 6 0.000000062 0.000000396 0.000000158 14 6 -0.000000132 0.000000634 0.000000166 15 6 -0.000000564 0.000000778 -0.000000072 16 6 -0.000000100 0.000000368 0.000000027 17 6 0.000000033 0.000000198 -0.000000008 18 6 -0.000000114 -0.000000191 -0.000000073 19 6 -0.000000428 -0.000001720 -0.000000994 20 6 -0.000000229 -0.000000494 -0.000000365 21 6 -0.000000058 -0.000000725 -0.000000394 22 6 -0.000000045 -0.000001127 -0.000000582 23 6 -0.000000397 -0.000001289 -0.000000776 24 6 -0.000000509 -0.000001149 -0.000000744 25 6 -0.000000367 -0.000000780 -0.000000507 26 6 0.000000012 0.000000552 0.000000256 27 6 -0.000000133 0.000000407 0.000000026 28 6 -0.000000196 0.000000608 0.000000136 29 6 -0.000000039 0.000000992 0.000000348 30 6 0.000000141 0.000001131 0.000000519 31 6 0.000000114 0.000000937 0.000000476 32 1 0.000000957 -0.000001048 0.000000238 33 1 0.000000885 0.000000217 0.000000729 34 1 -0.000000190 -0.000000142 -0.000000077 35 1 -0.000000014 0.000000910 0.000000339 36 1 -0.000000004 0.000000155 0.000000079 37 1 0.000000048 -0.000000531 -0.000000173 38 1 -0.000000043 -0.000001245 -0.000000546 39 1 -0.000000613 -0.000001315 -0.000000926 40 1 -0.000000499 -0.000000617 -0.000000593 41 1 -0.000000273 0.000000135 -0.000000144 42 1 -0.000000065 0.000001129 0.000000412 43 1 0.000000242 0.000001411 0.000000736 44 1 0.000000602 0.000000442 0.000000570 45 1 0.000000476 0.000000042 0.000000364 46 1 -0.000000718 0.000000547 -0.000000287 47 1 -0.000000717 0.000000991 -0.000000100 48 1 -0.000000598 0.000000999 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000031 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 80 DE= -5.14D-11 DEPred=-9.29D-12 R= 5.53D+00 Trust test= 5.53D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00293 0.00323 0.00412 0.00597 Eigenvalues --- 0.00804 0.00960 0.01142 0.01405 0.01636 Eigenvalues --- 0.01806 0.01923 0.02046 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02180 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02247 0.02262 0.02274 0.02297 0.02421 Eigenvalues --- 0.02497 0.02519 0.03255 0.04658 0.04681 Eigenvalues --- 0.04947 0.05154 0.05470 0.05555 0.05596 Eigenvalues --- 0.05818 0.05969 0.06753 0.06909 0.07286 Eigenvalues --- 0.07451 0.08572 0.08616 0.09836 0.12768 Eigenvalues --- 0.15091 0.15595 0.15779 0.15836 0.15961 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16017 0.16085 0.16183 0.16849 0.18310 Eigenvalues --- 0.19024 0.19405 0.20870 0.22028 0.22154 Eigenvalues --- 0.22378 0.22953 0.23278 0.23392 0.23996 Eigenvalues --- 0.24353 0.24568 0.24803 0.24945 0.25005 Eigenvalues --- 0.25145 0.25316 0.25816 0.26088 0.27006 Eigenvalues --- 0.27793 0.29559 0.29815 0.30713 0.31486 Eigenvalues --- 0.32899 0.33700 0.34457 0.34506 0.34554 Eigenvalues --- 0.34663 0.34693 0.34818 0.35336 0.35420 Eigenvalues --- 0.35425 0.35473 0.35492 0.35495 0.35663 Eigenvalues --- 0.35793 0.35970 0.36021 0.36613 0.36964 Eigenvalues --- 0.40282 0.40441 0.41096 0.42012 0.42453 Eigenvalues --- 0.43015 0.44550 0.45516 0.46056 0.46736 Eigenvalues --- 0.46858 0.46967 0.47588 0.47777 0.48091 Eigenvalues --- 0.48357 0.49097 0.49349 0.51084 0.51864 Eigenvalues --- 0.52576 0.54037 0.54373 0.56549 0.59644 Eigenvalues --- 0.63287 0.68251 1.26521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.74251594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76317347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 -0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 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2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 -0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 0.00000 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D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.378641D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976749 6.695597 2 9 0 -1.994332 10.815297 2.800161 3 9 0 2.387437 9.359506 -0.035673 4 8 0 1.081008 8.426307 4.480074 5 7 0 1.111718 11.204393 5.090344 6 7 0 2.122925 10.931872 5.939918 7 7 0 2.690432 12.624089 4.552356 8 7 0 -0.489788 7.380847 6.490490 9 7 0 3.765619 4.212185 11.970149 10 6 0 3.042697 11.807999 5.577970 11 6 0 1.467060 12.210280 4.272051 12 6 0 -0.110324 10.433973 5.116348 13 6 0 -0.055211 9.193689 4.184461 14 6 0 -1.352947 8.342991 4.379184 15 6 0 -1.366347 7.119118 3.456258 16 6 0 -1.476124 7.894296 5.808608 17 6 0 -2.183972 7.277372 8.050631 18 6 0 -0.864728 7.031732 7.769225 19 6 0 2.980441 4.692236 11.259923 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115409 6.360096 10.059239 22 6 0 0.815455 5.786421 10.908636 23 6 0 2.015155 5.281926 10.387160 24 6 0 2.268653 5.359961 9.011456 25 6 0 1.327997 5.933001 8.170795 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978593 28 6 0 1.300304 9.719492 0.666066 29 6 0 0.336651 10.505362 0.054534 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000348 11.863026 6.078367 33 1 0 0.811838 12.606951 3.509000 34 1 0 0.897434 7.979328 5.329611 35 1 0 -2.211482 8.977551 4.142628 36 1 0 -2.733963 7.070048 8.957437 37 1 0 -1.029293 6.766735 10.479633 38 1 0 0.623724 5.733879 11.974878 39 1 0 3.197006 4.969309 8.608653 40 1 0 1.518823 5.987092 7.104857 41 1 0 1.958422 8.674989 2.423761 42 1 0 0.460289 10.822973 -0.974646 43 1 0 -1.568517 11.481843 0.371005 44 1 0 -0.941633 11.084348 4.839496 45 1 0 -0.251107 10.109703 6.148897 46 1 0 -0.485587 6.498866 3.638246 47 1 0 -2.260922 6.517502 3.635829 48 1 0 -1.365834 7.427485 2.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441514 3.878644 5.595276 2.844491 0.000000 6 N 5.931753 5.179138 6.184658 3.081329 1.348549 7 N 7.626894 5.318734 5.639089 4.496314 2.190275 8 N 2.553697 5.260953 7.401643 2.757201 4.375469 9 N 9.342770 12.683328 13.135222 9.003732 10.161982 10 C 7.212072 5.837237 6.159340 4.060718 2.081057 11 C 6.590531 4.011692 5.246951 3.809299 1.344500 12 C 4.083907 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842908 15 C 3.712538 3.806123 5.594981 2.957448 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334060 9.519526 4.972829 5.919997 18 C 2.540625 6.346886 8.769923 4.068076 5.337962 19 C 8.183118 11.567533 12.236239 7.969785 9.163188 20 C 3.979654 7.629974 9.466837 4.744394 6.048687 21 C 4.695207 8.722005 10.824414 6.068584 7.047196 22 C 6.069209 9.946449 11.619637 6.954561 7.955797 23 C 6.759192 10.210619 11.198246 6.756732 7.996754 24 C 6.292589 9.301286 9.892472 5.598785 7.132391 25 C 4.977815 7.982380 8.955973 4.460829 6.109298 26 C 5.260946 2.372442 3.624015 2.357488 3.010148 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670625 29 C 7.835508 3.614970 2.350925 4.945901 5.142835 30 C 6.922659 2.342237 3.607737 4.796067 4.704444 31 C 5.602347 1.352646 4.066185 3.684650 3.674671 32 H 7.999577 6.912348 6.800777 4.784153 3.123167 33 H 6.771551 3.403978 5.058963 4.300374 2.134888 34 H 4.096396 4.775264 5.736835 0.977345 3.241020 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036574 6.843719 37 H 4.419060 8.734784 11.356415 6.572842 7.302135 38 H 6.765843 10.809739 12.669222 7.976864 8.806899 39 H 7.118191 9.739823 9.729008 5.785624 7.456755 40 H 4.922034 7.360994 7.944485 3.609839 5.607515 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990265 6.111787 43 H 7.364436 2.554682 4.507690 5.765478 5.434409 44 H 4.146597 2.310725 6.150208 3.359381 2.072097 45 H 3.494407 3.840668 6.765620 2.719066 2.043569 46 H 4.204348 4.648685 5.471307 2.622580 5.177060 47 H 3.462167 4.386394 6.569943 3.940151 5.954600 48 H 4.608856 3.467871 4.877593 3.358347 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442879 6.431310 0.000000 9 N 9.176945 11.266757 7.627291 0.000000 10 C 1.320828 1.357194 5.736795 9.953842 0.000000 11 C 2.201424 1.321532 5.663405 11.336385 2.085638 12 C 2.431784 3.599852 3.369545 10.035346 3.470243 13 C 3.293507 4.409257 2.965304 10.001554 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734169 6.925576 3.169137 10.357301 6.776942 16 C 4.711397 6.427231 1.304397 8.888105 5.982475 17 C 6.029912 8.036487 2.305430 7.756006 7.345659 18 C 5.242473 7.366266 1.377543 6.858406 6.548458 19 C 8.244443 10.391816 6.482176 1.162487 9.106182 20 C 5.631026 7.867931 2.461142 5.389728 6.855033 21 C 6.548288 8.799779 3.730691 4.829853 7.728845 22 C 7.271402 9.522160 4.875024 3.508347 8.344819 23 C 7.191068 9.402569 5.085690 2.591201 8.171523 24 C 6.364100 8.533992 4.248323 3.508869 7.346099 25 C 5.531494 7.727871 2.867756 4.830973 6.646694 26 C 4.017561 4.363368 4.421440 11.335008 4.647093 27 C 4.389673 4.473327 5.177429 11.500561 4.769584 28 C 5.473581 5.047019 6.526684 12.813684 5.614677 29 C 6.165260 5.500881 7.201883 13.904811 6.287121 30 C 5.906968 5.407477 6.683474 13.777983 6.194160 31 C 4.901899 4.858136 5.358666 12.559365 5.423556 32 H 2.100222 2.150303 6.357759 9.659377 1.081906 33 H 3.230202 2.148954 6.155946 12.279575 3.145742 34 H 3.254507 5.039124 1.905310 8.155649 4.395743 35 H 5.082982 6.123225 3.320565 10.940957 6.138244 36 H 6.899889 8.926151 3.349440 7.712871 8.199926 37 H 6.920538 9.125654 4.072034 5.633697 8.125377 38 H 8.104780 10.336348 5.833603 3.491000 9.146955 39 H 6.620268 8.677892 4.888208 3.492308 7.481746 40 H 5.115943 7.206779 2.520817 5.645304 6.207780 41 H 4.181381 4.545564 4.920042 10.691871 4.576072 42 H 7.112483 6.226180 8.275212 14.906221 7.111672 43 H 6.703880 6.076766 7.445128 14.691531 6.962913 44 H 3.259708 3.955396 4.079934 10.964992 4.116297 45 H 2.521044 4.186136 2.760491 9.208788 3.749575 46 H 5.635031 6.959960 2.985499 9.629241 6.663198 47 H 6.634275 7.914944 3.468627 10.540142 7.738840 48 H 6.076771 6.932285 4.175761 11.318397 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965568 2.518982 1.503247 2.479215 17 C 7.207031 4.782694 4.811566 3.912246 4.669242 18 C 6.669695 4.379740 4.263791 3.667442 4.342919 19 C 10.375050 8.959011 8.918544 8.913519 9.256431 20 C 7.386587 5.359562 5.275882 4.929713 5.473906 21 C 8.379762 6.405362 6.522721 6.142181 6.763159 22 C 9.259310 7.483809 7.588285 7.339738 7.878723 23 C 9.257271 7.670900 7.619829 7.537241 7.927625 24 C 8.368476 6.824734 6.587693 6.593360 6.867903 25 C 7.390790 5.626470 5.332561 5.231808 5.558167 26 C 3.299843 2.514513 1.523586 2.534754 2.994815 27 C 3.724552 3.582690 2.532715 3.619721 3.661286 28 C 4.385768 4.722856 3.806967 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627683 33 H 1.081162 2.855834 3.585858 4.860543 5.904540 34 H 4.398166 2.662018 1.921868 2.469772 3.061719 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125481 5.740509 5.870849 4.948534 5.668841 37 H 8.625430 6.561857 6.816754 6.309105 7.040283 38 H 10.098937 8.346804 8.551131 8.270988 8.856984 39 H 8.615712 7.279916 6.927899 7.069102 7.210621 40 H 6.837803 5.136442 4.613954 4.607235 4.787272 41 H 4.019440 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434767 6.172652 6.057066 43 H 4.996350 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069167 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280739 6.755624 27 C 4.868213 7.229869 6.544556 10.511701 7.359633 28 C 6.122551 8.522672 7.897233 11.845926 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869204 8.214725 7.958900 12.719310 9.088071 31 C 4.527934 6.853055 6.606899 11.479757 7.760381 32 H 6.768702 7.947570 7.061825 8.905558 7.158328 33 H 5.721196 7.616148 7.214115 11.288151 8.079306 34 H 2.422901 4.170342 3.155134 7.093130 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825922 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881622 4.632053 2.674491 3.407310 40 H 3.779868 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746004 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776845 8.662128 13.614710 9.866076 44 H 3.376579 5.133016 5.001292 9.872367 6.121694 45 H 2.554308 3.921053 3.532124 8.118771 4.475662 46 H 2.763849 4.791631 4.182426 8.565467 5.078069 47 H 2.689320 4.480380 4.393035 9.430286 5.579062 48 H 3.434345 5.703685 5.399192 10.233747 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029844 9.069989 9.021704 7.912357 6.702396 27 C 8.693029 9.599565 9.351459 8.128496 7.044659 28 C 10.075787 10.982457 10.709934 9.465133 8.405905 29 C 10.838897 11.845217 11.698924 10.508769 9.368187 30 C 10.323004 11.429357 11.445987 10.350503 9.120794 31 C 8.969682 10.099953 10.178106 9.135056 7.873467 32 H 7.941602 8.390481 8.112803 7.341092 6.832636 33 H 9.098825 10.063511 10.119934 9.215107 8.157227 34 H 5.100700 5.995088 5.839870 4.722003 3.527770 35 H 6.800800 8.069977 8.397398 7.540826 6.166306 36 H 2.928280 4.248911 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243786 9.035667 8.656316 7.381285 6.398775 42 H 11.916178 12.911444 12.736226 11.525489 10.406912 43 H 11.054668 12.213223 12.312800 11.263157 10.000808 44 H 7.088505 8.245595 8.554956 7.776875 6.541035 45 H 5.419293 6.517932 6.812213 6.091263 4.901681 46 H 6.433152 7.420166 7.299486 6.144455 4.914599 47 H 6.774083 7.930467 8.086530 7.124207 5.812736 48 H 7.825950 8.928225 8.927638 7.816059 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616415 5.599620 6.417007 7.180006 7.193852 33 H 3.148715 3.672848 4.081457 4.071340 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335371 9.139804 10.509610 11.159114 10.518763 38 H 10.049408 10.624558 12.009667 12.843054 12.381087 39 H 8.133795 8.164813 9.447032 10.583121 10.566926 40 H 5.881161 6.106803 7.445576 8.456911 8.301535 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651434 4.732408 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923730 4.232048 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461390 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027108 4.973615 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850980 8.752865 8.539056 5.212961 5.205185 37 H 9.142001 8.404797 9.278341 5.630754 6.814904 38 H 11.035610 9.150785 10.906218 7.019724 8.938901 39 H 9.429004 7.387221 9.488364 5.010026 8.078560 40 H 7.113640 6.460515 7.566542 2.739823 5.624307 41 H 3.368901 5.262051 4.237065 3.170741 4.520414 42 H 3.389606 7.959819 4.838310 6.929723 6.060564 43 H 2.135761 7.983204 4.096214 6.552580 4.572748 44 H 2.806688 5.154059 2.676417 3.641913 2.556704 45 H 4.104506 4.599346 3.786180 2.555166 3.024890 46 H 4.246021 7.406214 6.245695 2.639172 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062408 7.870329 5.725512 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305424 0.000000 38 H 4.707904 2.456626 0.000000 39 H 6.301678 4.959124 4.305556 0.000000 40 H 4.763511 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801417 10.082429 7.315670 5.415782 42 H 11.087559 12.242239 13.914587 11.558314 9.475474 43 H 9.723632 11.167246 13.133730 11.531789 9.223271 44 H 6.023661 7.103563 9.054917 8.290270 6.096533 45 H 4.826176 5.525964 7.338611 6.660595 4.587203 46 H 5.803037 6.868184 8.444833 6.372283 4.036950 47 H 5.371089 6.958210 8.858611 7.544194 5.157710 48 H 6.700422 8.105698 9.917320 8.081533 5.697119 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490510 6.393070 6.056208 4.762102 4.404145 47 H 4.891495 6.870120 5.981904 4.903613 4.822736 48 H 3.550661 5.128922 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562150638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000023 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3137 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3110 1481. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000013 0.000000600 0.000000298 2 9 0.000000326 0.000001081 0.000000641 3 9 -0.000000328 0.000000452 -0.000000074 4 8 -0.000000106 -0.000000041 -0.000000072 5 7 0.000000617 -0.000000230 0.000000514 6 7 0.000000618 -0.000000466 0.000000179 7 7 0.000001136 -0.000000427 0.000000545 8 7 -0.000000153 0.000000023 -0.000000227 9 7 -0.000000431 -0.000002074 -0.000001121 10 6 0.000000838 -0.000000709 0.000000300 11 6 0.000000789 -0.000000159 0.000000554 12 6 0.000000493 0.000000224 0.000000385 13 6 0.000000031 0.000000355 0.000000147 14 6 -0.000000192 0.000000585 0.000000116 15 6 -0.000000569 0.000000838 -0.000000077 16 6 -0.000000101 0.000000421 0.000000159 17 6 -0.000000162 0.000000197 0.000000053 18 6 -0.000000176 -0.000000033 -0.000000227 19 6 -0.000000572 -0.000001619 -0.000001125 20 6 -0.000000186 -0.000000555 -0.000000365 21 6 -0.000000098 -0.000000730 -0.000000236 22 6 -0.000000068 -0.000001173 -0.000000581 23 6 -0.000000220 -0.000001395 -0.000000676 24 6 -0.000000438 -0.000001141 -0.000000621 25 6 -0.000000346 -0.000000747 -0.000000623 26 6 0.000000022 0.000000558 0.000000205 27 6 -0.000000191 0.000000411 0.000000084 28 6 -0.000000200 0.000000627 0.000000131 29 6 -0.000000033 0.000000969 0.000000346 30 6 0.000000103 0.000001135 0.000000578 31 6 0.000000168 0.000000918 0.000000478 32 1 0.000000911 -0.000001058 0.000000216 33 1 0.000000830 0.000000259 0.000000642 34 1 -0.000000130 -0.000000126 -0.000000165 35 1 -0.000000021 0.000000892 0.000000348 36 1 -0.000000030 0.000000157 0.000000038 37 1 0.000000047 -0.000000582 -0.000000187 38 1 -0.000000081 -0.000001264 -0.000000559 39 1 -0.000000604 -0.000001277 -0.000000955 40 1 -0.000000479 -0.000000577 -0.000000584 41 1 -0.000000276 0.000000128 -0.000000139 42 1 -0.000000069 0.000001135 0.000000396 43 1 0.000000242 0.000001417 0.000000722 44 1 0.000000597 0.000000446 0.000000616 45 1 0.000000483 0.000000025 0.000000326 46 1 -0.000000707 0.000000543 -0.000000280 47 1 -0.000000701 0.000001003 -0.000000097 48 1 -0.000000597 0.000000985 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000043 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 81 DE= 2.73D-12 DEPred=-7.38D-12 R=-3.70D-01 Trust test=-3.70D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00175 0.00299 0.00323 0.00415 0.00615 Eigenvalues --- 0.00800 0.00955 0.01130 0.01409 0.01636 Eigenvalues --- 0.01807 0.01923 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02418 Eigenvalues --- 0.02497 0.02519 0.03252 0.04656 0.04682 Eigenvalues --- 0.04910 0.05151 0.05471 0.05556 0.05593 Eigenvalues --- 0.05800 0.05956 0.06755 0.06904 0.07279 Eigenvalues --- 0.07458 0.08559 0.08617 0.09822 0.12775 Eigenvalues --- 0.15137 0.15598 0.15764 0.15824 0.15960 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16017 0.16085 0.16183 0.16867 0.18234 Eigenvalues --- 0.19012 0.19400 0.20888 0.22006 0.22067 Eigenvalues --- 0.22354 0.22953 0.23274 0.23388 0.24001 Eigenvalues --- 0.24344 0.24566 0.24804 0.24945 0.25004 Eigenvalues --- 0.25145 0.25319 0.25818 0.26066 0.27035 Eigenvalues --- 0.27804 0.29562 0.29826 0.30734 0.31493 Eigenvalues --- 0.32905 0.33703 0.34453 0.34506 0.34552 Eigenvalues --- 0.34646 0.34688 0.34819 0.35336 0.35420 Eigenvalues --- 0.35424 0.35474 0.35492 0.35495 0.35663 Eigenvalues --- 0.35791 0.35970 0.36028 0.36610 0.36962 Eigenvalues --- 0.40273 0.40440 0.41046 0.42006 0.42455 Eigenvalues --- 0.43022 0.44528 0.45515 0.46036 0.46741 Eigenvalues --- 0.46856 0.46969 0.47590 0.47774 0.48091 Eigenvalues --- 0.48359 0.49103 0.49331 0.51052 0.51839 Eigenvalues --- 0.52539 0.54030 0.54362 0.56559 0.59644 Eigenvalues --- 0.63332 0.68240 1.26499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.03480940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74535142D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 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 0.000193 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.788120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976750 6.695601 2 9 0 -1.994332 10.815305 2.800161 3 9 0 2.387424 9.359486 -0.035679 4 8 0 1.081005 8.426312 4.480075 5 7 0 1.111728 11.204392 5.090341 6 7 0 2.122924 10.931874 5.939929 7 7 0 2.690462 12.624064 4.552347 8 7 0 -0.489789 7.380858 6.490496 9 7 0 3.765625 4.212193 11.970148 10 6 0 3.042708 11.807986 5.577976 11 6 0 1.467088 12.210262 4.272035 12 6 0 -0.110321 10.433982 5.116345 13 6 0 -0.055214 9.193695 4.184461 14 6 0 -1.352951 8.343000 4.379190 15 6 0 -1.366358 7.119126 3.456264 16 6 0 -1.476126 7.894306 5.808614 17 6 0 -2.183976 7.277370 8.050633 18 6 0 -0.864730 7.031735 7.769228 19 6 0 2.980446 4.692242 11.259922 20 6 0 0.122832 6.437036 8.679358 21 6 0 -0.115434 6.360044 10.059234 22 6 0 0.815432 5.786370 10.908629 23 6 0 2.015159 5.281930 10.387160 24 6 0 2.268680 5.360019 9.011463 25 6 0 1.328021 5.933057 8.170803 26 6 0 0.069224 9.646552 2.735065 27 6 0 1.185620 9.289121 1.978590 28 6 0 1.300294 9.719479 0.666061 29 6 0 0.336643 10.505351 0.054529 30 6 0 -0.781844 10.868900 0.796895 31 6 0 -0.894628 10.438576 2.108512 32 1 0 4.000355 11.863012 6.078382 33 1 0 0.811878 12.606927 3.508971 34 1 0 0.897431 7.979335 5.329613 35 1 0 -2.211485 8.977563 4.142635 36 1 0 -2.733968 7.070043 8.957438 37 1 0 -1.029339 6.766636 10.479625 38 1 0 0.623681 5.733785 11.974866 39 1 0 3.197053 4.969412 8.608665 40 1 0 1.518867 5.987189 7.104872 41 1 0 1.958413 8.674980 2.423759 42 1 0 0.460280 10.822958 -0.974653 43 1 0 -1.568520 11.481841 0.371001 44 1 0 -0.941625 11.084361 4.839491 45 1 0 -0.251107 10.109716 6.148895 46 1 0 -0.485598 6.498873 3.638250 47 1 0 -2.260934 6.517513 3.635839 48 1 0 -1.365849 7.427493 2.407930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916613 0.000000 3 F 8.710064 5.418596 0.000000 4 O 4.634306 4.241120 4.792659 0.000000 5 N 5.441524 3.878649 5.595281 2.844485 0.000000 6 N 5.931754 5.179143 6.184680 3.081332 1.348549 7 N 7.626905 5.318745 5.639085 4.496298 2.190276 8 N 2.553697 5.260955 7.401641 2.757201 4.375466 9 N 9.342771 12.683330 13.135218 9.003731 10.161976 10 C 7.212076 5.837246 6.159357 4.060713 2.081057 11 C 6.590546 4.011701 5.246937 3.809281 1.344500 12 C 4.083919 3.009919 5.825515 2.419677 1.444856 13 C 4.031221 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874923 2.437470 3.842908 15 C 3.712532 3.806121 5.594976 2.957450 5.049803 16 C 1.734592 4.225111 7.157481 2.930352 4.262578 17 C 1.713029 6.334067 9.519524 4.972831 5.920007 18 C 2.540625 6.346891 8.769921 4.068078 5.337966 19 C 8.183119 11.567535 12.236235 7.969785 9.163183 20 C 3.979654 7.629979 9.466835 4.744396 6.048689 21 C 4.695207 8.722027 10.824427 6.068603 7.047235 22 C 6.069208 9.946468 11.619648 6.954576 7.955830 23 C 6.759194 10.210622 11.198242 6.756732 7.996751 24 C 6.292592 9.301274 9.892453 5.598768 7.132351 25 C 4.977818 7.982367 8.955954 4.460808 6.109255 26 C 5.260949 2.372442 3.624014 2.357488 3.010150 27 C 6.418413 3.621645 2.346607 2.648171 3.654684 28 C 7.588212 4.075509 1.343088 4.033246 4.670629 29 C 7.835510 3.614970 2.350925 4.945901 5.142841 30 C 6.922663 2.342237 3.607737 4.796067 4.704450 31 C 5.602352 1.352646 4.066185 3.684650 3.674676 32 H 7.999577 6.912357 6.800804 4.784150 3.123167 33 H 6.771573 3.403988 5.058929 4.300351 2.134888 34 H 4.096397 4.775264 5.736833 0.977344 3.241013 35 H 2.843641 2.286196 6.225283 3.355329 4.111041 36 H 2.447687 7.244730 10.599357 6.036577 6.843731 37 H 4.419058 8.734821 11.356442 6.572874 7.302207 38 H 6.765841 10.809766 12.669242 7.976887 8.806952 39 H 7.118194 9.739798 9.728975 5.785592 7.456686 40 H 4.922039 7.360965 7.944448 3.609792 5.607432 41 H 6.555247 4.510749 2.588713 2.249471 3.771666 42 H 8.869206 4.502709 2.595632 5.990264 6.111794 43 H 7.364441 2.554682 4.507690 5.765478 5.434416 44 H 4.146616 2.310725 6.150207 3.359381 2.072098 45 H 3.494417 3.840665 6.765622 2.719068 2.043568 46 H 4.204342 4.648683 5.471299 2.622582 5.177057 47 H 3.462156 4.386394 6.569938 3.940152 5.954599 48 H 4.608850 3.467868 4.877590 3.358350 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442872 6.431300 0.000000 9 N 9.176934 11.266735 7.627291 0.000000 10 C 1.320828 1.357194 5.736785 9.953820 0.000000 11 C 2.201424 1.321532 5.663399 11.336372 2.085638 12 C 2.431783 3.599852 3.369548 10.035349 3.470243 13 C 3.293511 4.409252 2.965304 10.001554 4.286435 14 C 4.606504 5.891237 2.475556 10.044204 5.724075 15 C 5.734171 6.925570 3.169138 10.357303 6.776941 16 C 4.711393 6.427228 1.304398 8.888105 5.982470 17 C 6.029913 8.036496 2.305430 7.756008 7.345661 18 C 5.242470 7.366265 1.377543 6.858406 6.548453 19 C 8.244432 10.391797 6.482176 1.162487 9.106163 20 C 5.631022 7.867926 2.461142 5.389728 6.855024 21 C 6.548324 8.799818 3.730696 4.829852 7.728882 22 C 7.271432 9.522191 4.875028 3.508347 8.344848 23 C 7.191060 9.402553 5.085691 2.591201 8.171507 24 C 6.364050 8.533930 4.248319 3.508869 7.346035 25 C 5.531441 7.727810 2.867751 4.830973 6.646631 26 C 4.017573 4.363367 4.421440 11.335008 4.647102 27 C 4.389690 4.473323 5.177427 11.500559 4.769595 28 C 5.473601 5.047018 6.526683 12.813682 5.614693 29 C 6.165278 5.500888 7.201883 13.904809 6.287139 30 C 5.906982 5.407488 6.683474 13.777982 6.194176 31 C 4.901910 4.858143 5.358667 12.559366 5.423568 32 H 2.100222 2.150303 6.357746 9.659349 1.081906 33 H 3.230202 2.148954 6.155942 12.279564 3.145742 34 H 3.254505 5.039108 1.905309 8.155648 4.395733 35 H 5.082981 6.123228 3.320565 10.940957 6.138245 36 H 6.899891 8.926164 3.349440 7.712875 8.199930 37 H 6.920607 9.125733 4.072043 5.633695 8.125450 38 H 8.104833 10.336407 5.833608 3.490999 9.147011 39 H 6.620186 8.677791 4.888202 3.492309 7.481644 40 H 5.115846 7.206672 2.520807 5.645303 6.207671 41 H 4.181398 4.545553 4.920040 10.691867 4.576081 42 H 7.112502 6.226188 8.275211 14.906219 7.111692 43 H 6.703893 6.076780 7.445128 14.691531 6.962930 44 H 3.259705 3.955400 4.079940 10.964998 4.116298 45 H 2.521038 4.186136 2.760494 9.208795 3.749572 46 H 5.635034 6.959949 2.985502 9.629244 6.663195 47 H 6.634276 7.914939 3.468628 10.540143 7.738838 48 H 6.076778 6.932281 4.175763 11.318400 6.976624 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380052 1.552339 0.000000 14 C 4.787465 2.541600 1.563880 0.000000 15 C 5.883330 3.914303 2.559923 1.532918 0.000000 16 C 5.445279 2.965571 2.518983 1.503247 2.479214 17 C 7.207045 4.782707 4.811570 3.912245 4.669236 18 C 6.669699 4.379749 4.263794 3.667443 4.342917 19 C 10.375039 8.959015 8.918545 8.913519 9.256432 20 C 7.386587 5.359571 5.275885 4.929714 5.473906 21 C 8.379803 6.405400 6.522742 6.142187 6.763152 22 C 9.259343 7.483841 7.588302 7.339743 7.878718 23 C 9.257263 7.670906 7.619831 7.537242 7.927627 24 C 8.368426 6.824712 6.587678 6.593356 6.867911 25 C 7.390740 5.626444 5.332544 5.231804 5.558176 26 C 3.299835 2.514513 1.523586 2.534754 2.994813 27 C 3.724538 3.582691 2.532715 3.619719 3.661282 28 C 4.385758 4.722857 3.806967 4.766732 4.653827 29 C 4.687429 5.082012 4.350900 5.121833 5.092988 30 C 4.351270 4.392920 3.848364 4.420313 4.634081 31 C 3.660247 3.108411 2.562013 3.123696 3.613545 32 H 3.130640 4.457050 5.211509 6.628395 7.627683 33 H 1.081162 2.855835 3.585846 4.860539 5.904528 34 H 4.398151 2.662018 1.921868 2.469772 3.061721 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125498 5.740523 5.870854 4.948533 5.668834 37 H 8.625508 6.561920 6.816790 6.309117 7.040272 38 H 10.098995 8.346851 8.551156 8.270996 8.856975 39 H 8.615629 7.279873 6.927871 7.069095 7.210633 40 H 6.837711 5.136386 4.613914 4.607225 4.787290 41 H 4.019422 3.824103 2.724671 3.859929 3.813246 42 H 5.519603 6.130019 5.434767 6.172651 6.057061 43 H 4.996357 5.073721 4.697679 5.095524 5.347242 44 H 2.718742 1.091196 2.188472 2.810005 4.220996 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069154 4.220270 2.783099 2.168432 1.092506 47 H 6.834493 4.706990 3.511144 2.170116 1.092910 48 H 5.863046 4.236843 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534328 1.468769 4.227242 0.000000 21 C 4.719451 3.025695 2.501348 3.715869 1.402411 22 C 5.975349 4.403143 3.772230 2.451083 2.423368 23 C 6.322710 5.203256 4.267217 1.428714 2.798528 24 C 5.541158 4.942223 3.762452 2.451143 2.423824 25 C 4.158086 3.762412 2.485260 3.716555 1.401822 26 C 3.860722 6.240609 5.749117 10.280739 6.755626 27 C 4.868212 7.229870 6.544556 10.511699 7.359633 28 C 6.122550 8.522672 7.897233 11.845924 8.739209 29 C 6.573673 8.983933 8.545519 12.897393 9.538583 30 C 5.869205 8.214729 7.958903 12.719310 9.088073 31 C 4.527936 6.853060 6.606903 11.479758 7.760384 32 H 6.768695 7.947567 7.061816 8.905532 7.158315 33 H 5.721199 7.616167 7.214123 11.288142 8.079309 34 H 2.422900 4.170344 3.155136 7.093130 3.768220 35 H 2.118887 4.261908 4.330378 9.796728 5.699576 36 H 3.489508 1.080635 2.215256 6.603779 2.939274 37 H 4.825930 2.737524 2.728301 4.581523 2.162659 38 H 6.862922 5.066083 4.646228 2.674003 3.406726 39 H 6.183357 5.881628 4.632054 2.674491 3.407310 40 H 3.779863 4.033618 2.685886 4.591028 2.151809 41 H 4.884952 7.125616 6.264538 9.746001 6.892770 42 H 7.638021 10.050823 9.622082 13.914802 10.608963 43 H 6.515104 8.776850 8.662132 13.614710 9.866079 44 H 3.376587 5.133035 5.001305 9.872374 6.121706 45 H 2.554310 3.921067 3.532135 8.118778 4.475673 46 H 2.763849 4.791625 4.182424 8.565469 5.078069 47 H 2.689318 4.480369 4.393030 9.430286 5.579058 48 H 3.434345 5.703679 5.399191 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789600 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029862 9.070005 9.021705 7.912342 6.702378 27 C 8.693045 9.599579 9.351458 8.128479 7.044640 28 C 10.075802 10.982470 10.709932 9.465115 8.405886 29 C 10.838914 11.845232 11.698923 10.508752 9.368170 30 C 10.323023 11.429373 11.445988 10.350488 9.120779 31 C 8.969701 10.099970 10.178107 9.135042 7.873452 32 H 7.941634 8.390507 8.112781 7.341020 6.832566 33 H 9.098868 10.063546 10.119928 9.215062 8.157182 34 H 5.100717 5.995102 5.839871 4.721987 3.527751 35 H 6.800807 8.069982 8.397399 7.540821 6.166300 36 H 2.928272 4.248907 5.272159 5.287115 4.290838 37 H 1.085021 2.132639 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873847 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243801 9.035680 8.656314 7.381266 6.398754 42 H 11.916195 12.911458 12.736225 11.525473 10.406895 43 H 11.054688 12.213240 12.312802 11.263143 10.000794 44 H 7.088546 8.245630 8.554964 7.776857 6.541015 45 H 5.419336 6.517967 6.812222 6.091243 4.901657 46 H 6.433143 7.420159 7.299488 6.144466 4.914612 47 H 6.774065 7.930452 8.086530 7.124221 5.812752 48 H 7.825946 8.928222 8.927640 7.816066 6.534599 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616427 5.599637 6.417030 7.180029 7.193871 33 H 3.148696 3.672817 4.081427 4.071319 3.593890 34 H 3.193309 3.609424 4.993908 5.875521 5.631614 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294807 8.306130 9.593837 10.024558 9.210676 37 H 8.335405 9.139834 10.509639 11.159145 10.518797 38 H 10.049433 10.624581 12.009689 12.843078 12.381112 39 H 8.133766 8.164781 9.447000 10.583091 10.566898 40 H 5.881124 6.106764 7.445539 8.456877 8.301502 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321363 3.651427 4.732401 5.437922 5.220938 47 H 4.003987 4.723031 5.635115 5.956177 5.402026 48 H 2.662832 3.187473 3.923727 4.232043 3.844448 31 32 33 34 35 31 C 0.000000 32 H 6.461404 0.000000 33 H 3.094381 4.161931 0.000000 34 H 4.431121 5.027100 4.973597 0.000000 35 H 2.829546 7.117576 4.765977 3.474296 0.000000 36 H 7.850985 8.752863 8.539080 5.212963 5.205184 37 H 9.142036 8.404868 9.278421 5.630782 6.814918 38 H 11.035636 9.150840 10.906277 7.019745 8.938909 39 H 9.428977 7.387107 9.488287 5.009998 8.078551 40 H 7.113608 6.460399 7.566457 2.739776 5.624296 41 H 3.368901 5.262067 4.237032 3.170740 4.520414 42 H 3.389606 7.959845 4.838290 6.929722 6.060565 43 H 2.135762 7.983223 4.096214 6.552579 4.572750 44 H 2.806687 5.154058 2.676427 3.641914 2.556707 45 H 4.104505 4.599342 3.786185 2.555169 3.024885 46 H 4.246017 7.406213 6.245677 2.639175 3.062187 47 H 4.424280 8.587438 6.821967 3.870537 2.512196 48 H 3.062405 7.870335 5.725498 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305400 0.000000 38 H 4.707894 2.456624 0.000000 39 H 6.301691 4.959123 4.305556 0.000000 40 H 4.763526 4.299983 4.958065 2.472565 0.000000 41 H 8.202635 8.801444 10.082449 7.315636 5.415740 42 H 11.087561 12.242270 13.914611 11.558283 9.475441 43 H 9.723637 11.167280 13.133757 11.531762 9.223241 44 H 6.023681 7.103630 9.054967 8.290232 6.096486 45 H 4.826191 5.526034 7.338662 6.660556 4.587148 46 H 5.803031 6.868171 8.444823 6.372300 4.036975 47 H 5.371076 6.958181 8.858589 7.544219 5.157744 48 H 6.700415 8.105691 9.917314 8.081544 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986479 4.529723 0.000000 45 H 4.562574 7.194422 6.082956 1.772368 0.000000 46 H 3.490504 6.393063 6.056203 4.762105 4.404146 47 H 4.891491 6.870116 5.981902 4.903616 4.822735 48 H 3.550660 5.128917 4.541794 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562627662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000035 -0.000007 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2070 1015. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 0.000000625 0.000000212 2 9 0.000000327 0.000001078 0.000000653 3 9 -0.000000354 0.000000480 -0.000000068 4 8 -0.000000092 0.000000000 -0.000000291 5 7 0.000000655 -0.000000007 0.000000211 6 7 0.000000794 -0.000000578 0.000000471 7 7 0.000000759 -0.000000475 0.000000404 8 7 -0.000000303 0.000000076 -0.000000101 9 7 -0.000000475 -0.000002045 -0.000001164 10 6 0.000000861 -0.000000829 0.000000301 11 6 0.000000873 0.000000048 0.000000630 12 6 0.000000468 0.000000014 0.000000352 13 6 0.000000082 0.000000445 0.000000157 14 6 -0.000000139 0.000000589 0.000000172 15 6 -0.000000556 0.000000773 -0.000000057 16 6 -0.000000073 0.000000396 -0.000000022 17 6 0.000000023 0.000000233 -0.000000048 18 6 -0.000000117 -0.000000255 0.000000076 19 6 -0.000000242 -0.000001840 -0.000000824 20 6 -0.000000223 -0.000000490 -0.000000345 21 6 -0.000000102 -0.000000696 -0.000000504 22 6 -0.000000123 -0.000001083 -0.000000560 23 6 -0.000000441 -0.000001269 -0.000000768 24 6 -0.000000513 -0.000001131 -0.000000895 25 6 -0.000000416 -0.000000751 -0.000000511 26 6 0.000000013 0.000000548 0.000000262 27 6 -0.000000099 0.000000401 -0.000000003 28 6 -0.000000229 0.000000609 0.000000169 29 6 -0.000000021 0.000000995 0.000000346 30 6 0.000000167 0.000001124 0.000000492 31 6 0.000000071 0.000000958 0.000000479 32 1 0.000000937 -0.000001051 0.000000229 33 1 0.000000881 0.000000210 0.000000746 34 1 -0.000000224 -0.000000167 0.000000022 35 1 -0.000000013 0.000000926 0.000000339 36 1 0.000000022 0.000000150 0.000000078 37 1 0.000000071 -0.000000526 -0.000000171 38 1 -0.000000030 -0.000001243 -0.000000515 39 1 -0.000000593 -0.000001340 -0.000000920 40 1 -0.000000507 -0.000000633 -0.000000589 41 1 -0.000000277 0.000000140 -0.000000141 42 1 -0.000000066 0.000001126 0.000000419 43 1 0.000000235 0.000001412 0.000000740 44 1 0.000000603 0.000000453 0.000000547 45 1 0.000000479 0.000000052 0.000000402 46 1 -0.000000720 0.000000553 -0.000000290 47 1 -0.000000721 0.000000990 -0.000000104 48 1 -0.000000597 0.000001007 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000052 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 82 DE= 2.59D-11 DEPred=-1.79D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00177 0.00294 0.00323 0.00411 0.00600 Eigenvalues --- 0.00805 0.00960 0.01141 0.01406 0.01637 Eigenvalues --- 0.01806 0.01924 0.02046 0.02076 0.02079 Eigenvalues --- 0.02139 0.02151 0.02180 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02248 0.02262 0.02274 0.02297 0.02421 Eigenvalues --- 0.02497 0.02520 0.03255 0.04660 0.04682 Eigenvalues --- 0.04950 0.05154 0.05470 0.05555 0.05596 Eigenvalues --- 0.05820 0.05970 0.06754 0.06911 0.07293 Eigenvalues --- 0.07452 0.08572 0.08616 0.09838 0.12769 Eigenvalues --- 0.15083 0.15597 0.15778 0.15832 0.15961 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16017 0.16085 0.16182 0.16848 0.18310 Eigenvalues --- 0.19028 0.19406 0.20885 0.22028 0.22162 Eigenvalues --- 0.22379 0.22958 0.23276 0.23395 0.23994 Eigenvalues --- 0.24351 0.24561 0.24804 0.24946 0.25006 Eigenvalues --- 0.25147 0.25315 0.25817 0.26098 0.26989 Eigenvalues --- 0.27797 0.29563 0.29818 0.30709 0.31490 Eigenvalues --- 0.32900 0.33691 0.34457 0.34506 0.34554 Eigenvalues --- 0.34661 0.34696 0.34819 0.35336 0.35420 Eigenvalues --- 0.35425 0.35471 0.35492 0.35495 0.35663 Eigenvalues --- 0.35794 0.35970 0.36027 0.36611 0.36965 Eigenvalues --- 0.40286 0.40438 0.41073 0.42006 0.42454 Eigenvalues --- 0.43015 0.44554 0.45516 0.46063 0.46740 Eigenvalues --- 0.46860 0.46966 0.47580 0.47773 0.48089 Eigenvalues --- 0.48351 0.49079 0.49350 0.51080 0.51862 Eigenvalues --- 0.52593 0.54035 0.54380 0.56544 0.59643 Eigenvalues --- 0.63294 0.68259 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.03488798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77394743D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 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2.09505 A59 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 -0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.057576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976749 6.695597 2 9 0 -1.994331 10.815297 2.800161 3 9 0 2.387438 9.359507 -0.035673 4 8 0 1.081009 8.426307 4.480074 5 7 0 1.111717 11.204394 5.090344 6 7 0 2.122926 10.931873 5.939916 7 7 0 2.690429 12.624093 4.552356 8 7 0 -0.489788 7.380846 6.490490 9 7 0 3.765617 4.212183 11.970150 10 6 0 3.042696 11.808002 5.577967 11 6 0 1.467057 12.210283 4.272052 12 6 0 -0.110324 10.433972 5.116348 13 6 0 -0.055211 9.193689 4.184461 14 6 0 -1.352946 8.342990 4.379184 15 6 0 -1.366346 7.119117 3.456257 16 6 0 -1.476124 7.894296 5.808608 17 6 0 -2.183972 7.277373 8.050631 18 6 0 -0.864728 7.031732 7.769225 19 6 0 2.980440 4.692233 11.259923 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115407 6.360100 10.059239 22 6 0 0.815456 5.786424 10.908636 23 6 0 2.015155 5.281924 10.387160 24 6 0 2.268651 5.359956 9.011455 25 6 0 1.327995 5.932996 8.170794 26 6 0 0.069229 9.646552 2.735066 27 6 0 1.185629 9.289129 1.978593 28 6 0 1.300305 9.719493 0.666066 29 6 0 0.336652 10.505363 0.054535 30 6 0 -0.781839 10.868903 0.796899 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000348 11.863029 6.078363 33 1 0 0.811833 12.606954 3.509002 34 1 0 0.897435 7.979328 5.329611 35 1 0 -2.211481 8.977550 4.142627 36 1 0 -2.733963 7.070049 8.957438 37 1 0 -1.029289 6.766742 10.479634 38 1 0 0.623727 5.733885 11.974879 39 1 0 3.197003 4.969301 8.608653 40 1 0 1.518820 5.987085 7.104857 41 1 0 1.958423 8.674989 2.423762 42 1 0 0.460290 10.822973 -0.974645 43 1 0 -1.568517 11.481843 0.371005 44 1 0 -0.941634 11.084346 4.839497 45 1 0 -0.251106 10.109702 6.148898 46 1 0 -0.485586 6.498866 3.638246 47 1 0 -2.260921 6.517501 3.635828 48 1 0 -1.365833 7.427484 2.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441514 3.878643 5.595276 2.844492 0.000000 6 N 5.931754 5.179137 6.184655 3.081329 1.348549 7 N 7.626893 5.318732 5.639089 4.496317 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375470 9 N 9.342770 12.683328 13.135224 9.003732 10.161985 10 C 7.212073 5.837236 6.159338 4.060720 2.081057 11 C 6.590529 4.011690 5.246953 3.809302 1.344500 12 C 4.083906 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842909 15 C 3.712539 3.806123 5.594982 2.957448 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972829 5.919997 18 C 2.540625 6.346886 8.769923 4.068076 5.337963 19 C 8.183118 11.567533 12.236240 7.969786 9.163191 20 C 3.979654 7.629974 9.466838 4.744394 6.048688 21 C 4.695208 8.722004 10.824414 6.068584 7.047194 22 C 6.069209 9.946448 11.619636 6.954560 7.955796 23 C 6.759192 10.210619 11.198247 6.756733 7.996756 24 C 6.292589 9.301287 9.892474 5.598787 7.132396 25 C 4.977815 7.982381 8.955975 4.460831 6.109303 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670624 29 C 7.835508 3.614970 2.350925 4.945901 5.142834 30 C 6.922659 2.342237 3.607737 4.796067 4.704442 31 C 5.602347 1.352646 4.066185 3.684650 3.674670 32 H 7.999578 6.912346 6.800774 4.784153 3.123167 33 H 6.771549 3.403976 5.058968 4.300377 2.134888 34 H 4.096396 4.775264 5.736835 0.977344 3.241021 35 H 2.843640 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036574 6.843718 37 H 4.419060 8.734781 11.356414 6.572840 7.302131 38 H 6.765843 10.809737 12.669221 7.976863 8.806897 39 H 7.118190 9.739825 9.729011 5.785627 7.456761 40 H 4.922033 7.360996 7.944488 3.609843 5.607522 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990265 6.111786 43 H 7.364435 2.554682 4.507690 5.765478 5.434408 44 H 4.146595 2.310725 6.150209 3.359381 2.072097 45 H 3.494406 3.840668 6.765620 2.719066 2.043569 46 H 4.204348 4.648686 5.471308 2.622580 5.177061 47 H 3.462168 4.386394 6.569944 3.940151 5.954601 48 H 4.608857 3.467872 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442881 6.431312 0.000000 9 N 9.176949 11.266762 7.627291 0.000000 10 C 1.320828 1.357194 5.736797 9.953847 0.000000 11 C 2.201424 1.321532 5.663406 11.336389 2.085638 12 C 2.431784 3.599852 3.369545 10.035347 3.470243 13 C 3.293506 4.409258 2.965304 10.001554 4.286434 14 C 4.606505 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925577 3.169136 10.357301 6.776943 16 C 4.711398 6.427232 1.304397 8.888105 5.982476 17 C 6.029913 8.036487 2.305430 7.756006 7.345660 18 C 5.242475 7.366267 1.377543 6.858405 6.548460 19 C 8.244447 10.391821 6.482176 1.162487 9.106187 20 C 5.631029 7.867934 2.461142 5.389728 6.855036 21 C 6.548288 8.799778 3.730691 4.829853 7.728846 22 C 7.271403 9.522160 4.875024 3.508347 8.344820 23 C 7.191072 9.402573 5.085690 2.591201 8.171528 24 C 6.364106 8.534000 4.248323 3.508869 7.346107 25 C 5.531500 7.727878 2.867756 4.830973 6.646701 26 C 4.017559 4.363368 4.421440 11.335009 4.647092 27 C 4.389671 4.473328 5.177429 11.500562 4.769582 28 C 5.473579 5.047019 6.526685 12.813686 5.614675 29 C 6.165257 5.500880 7.201883 13.904812 6.287118 30 C 5.906966 5.407476 6.683474 13.777984 6.194158 31 C 4.901898 4.858134 5.358666 12.559366 5.423554 32 H 2.100222 2.150303 6.357761 9.659384 1.081906 33 H 3.230202 2.148954 6.155947 12.279578 3.145742 34 H 3.254508 5.039127 1.905310 8.155649 4.395745 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899890 8.926151 3.349440 7.712871 8.199927 37 H 6.920536 9.125650 4.072033 5.633697 8.125374 38 H 8.104779 10.336347 5.833602 3.491000 9.146955 39 H 6.620276 8.677903 4.888209 3.492308 7.481757 40 H 5.115951 7.206789 2.520818 5.645304 6.207790 41 H 4.181379 4.545566 4.920043 10.691872 4.576072 42 H 7.112480 6.226178 8.275212 14.906222 7.111669 43 H 6.703878 6.076763 7.445128 14.691532 6.962911 44 H 3.259708 3.955395 4.079933 10.964992 4.116297 45 H 2.521044 4.186136 2.760491 9.208788 3.749575 46 H 5.635031 6.959962 2.985499 9.629240 6.663199 47 H 6.634276 7.914945 3.468627 10.540141 7.738841 48 H 6.076771 6.932286 4.175760 11.318397 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207030 4.782693 4.811565 3.912246 4.669242 18 C 6.669695 4.379740 4.263791 3.667442 4.342919 19 C 10.375054 8.959012 8.918545 8.913519 9.256430 20 C 7.386588 5.359562 5.275882 4.929713 5.473906 21 C 8.379760 6.405360 6.522720 6.142181 6.763159 22 C 9.259309 7.483807 7.588284 7.339737 7.878724 23 C 9.257274 7.670901 7.619829 7.537241 7.927625 24 C 8.368482 6.824736 6.587695 6.593360 6.867902 25 C 7.390796 5.626472 5.332563 5.231809 5.558167 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724553 3.582690 2.532715 3.619721 3.661287 28 C 4.385770 4.722856 3.806967 4.766733 4.653832 29 C 4.687432 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628397 7.627683 33 H 1.081162 2.855834 3.585859 4.860543 5.904541 34 H 4.398168 2.662018 1.921868 2.469772 3.061718 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125479 5.740508 5.870849 4.948534 5.668842 37 H 8.625425 6.561852 6.816752 6.309104 7.040283 38 H 10.098935 8.346801 8.551129 8.270988 8.856984 39 H 8.615720 7.279919 6.927901 7.069103 7.210620 40 H 6.837811 5.136446 4.613956 4.607235 4.787270 41 H 4.019443 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434767 6.172652 6.057067 43 H 4.996349 5.073721 4.697679 5.095524 5.347245 44 H 2.718735 1.091196 2.188471 2.810000 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069169 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025699 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280739 6.755625 27 C 4.868213 7.229869 6.544557 10.511701 7.359633 28 C 6.122551 8.522672 7.897233 11.845927 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869204 8.214725 7.958900 12.719311 9.088071 31 C 4.527934 6.853055 6.606899 11.479758 7.760381 32 H 6.768704 7.947572 7.061828 8.905565 7.158332 33 H 5.721196 7.616146 7.214115 11.288154 8.079307 34 H 2.422901 4.170343 3.155135 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825922 2.737534 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881621 4.632053 2.674491 3.407309 40 H 3.779868 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125618 6.264540 9.746005 6.892772 42 H 7.638022 10.050822 9.622082 13.914805 10.608963 43 H 6.515102 8.776845 8.662128 13.614710 9.866076 44 H 3.376578 5.133014 5.001290 9.872367 6.121693 45 H 2.554308 3.921052 3.532123 8.118771 4.475662 46 H 2.763849 4.791631 4.182426 8.565466 5.078069 47 H 2.689320 4.480380 4.393035 9.430285 5.579062 48 H 3.434345 5.703685 5.399192 10.233746 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029843 9.069989 9.021704 7.912359 6.702397 27 C 8.693029 9.599564 9.351460 8.128498 7.044661 28 C 10.075786 10.982457 10.709934 9.465135 8.405907 29 C 10.838897 11.845217 11.698924 10.508771 9.368189 30 C 10.323003 11.429356 11.445987 10.350504 9.120796 31 C 8.969680 10.099952 10.178106 9.135058 7.873469 32 H 7.941603 8.390483 8.112809 7.341101 6.832644 33 H 9.098823 10.063510 10.119936 9.215112 8.157232 34 H 5.100699 5.995087 5.839871 4.722004 3.527772 35 H 6.800799 8.069976 8.397398 7.540826 6.166306 36 H 2.928280 4.248911 5.272154 5.287105 4.290827 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243786 9.035667 8.656317 7.381287 6.398777 42 H 11.916177 12.911443 12.736226 11.525491 10.406914 43 H 11.054667 12.213222 12.312800 11.263158 10.000809 44 H 7.088502 8.245593 8.554956 7.776877 6.541037 45 H 5.419290 6.517929 6.812213 6.091265 4.901683 46 H 6.433152 7.420166 7.299486 6.144454 4.914598 47 H 6.774084 7.930467 8.086530 7.124206 5.812735 48 H 7.825950 8.928225 8.927638 7.816059 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616414 5.599618 6.417004 7.180002 7.193849 33 H 3.148717 3.672852 4.081461 4.071342 3.593900 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335369 9.139803 10.509608 11.159112 10.518761 38 H 10.049406 10.624557 12.009666 12.843053 12.381085 39 H 8.133797 8.164816 9.447034 10.583124 10.566929 40 H 5.881163 6.106806 7.445579 8.456914 8.301537 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321368 3.651434 4.732409 5.437930 5.220944 47 H 4.003989 4.723034 5.635119 5.956181 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461388 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027110 4.973617 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850980 8.752866 8.539054 5.212961 5.205185 37 H 9.141998 8.404795 9.278336 5.630752 6.814903 38 H 11.035608 9.150786 10.906215 7.019723 8.938900 39 H 9.429006 7.387233 9.488372 5.010029 8.078561 40 H 7.113643 6.460526 7.566549 2.739826 5.624307 41 H 3.368901 5.262050 4.237070 3.170741 4.520414 42 H 3.389606 7.959815 4.838312 6.929723 6.060563 43 H 2.135761 7.983201 4.096214 6.552580 4.572747 44 H 2.806689 5.154059 2.676415 3.641912 2.556703 45 H 4.104507 4.599347 3.786179 2.555166 3.024891 46 H 4.246021 7.406215 6.245698 2.639172 3.062187 47 H 4.424281 8.587441 6.821975 3.870536 2.512196 48 H 3.062408 7.870329 5.725514 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305426 0.000000 38 H 4.707904 2.456626 0.000000 39 H 6.301677 4.959124 4.305556 0.000000 40 H 4.763510 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801415 10.082428 7.315674 5.415785 42 H 11.087559 12.242237 13.914586 11.558316 9.475477 43 H 9.723632 11.167243 13.133729 11.531791 9.223273 44 H 6.023658 7.103558 9.054914 8.290273 6.096537 45 H 4.826175 5.525960 7.338608 6.660598 4.587207 46 H 5.803038 6.868184 8.444834 6.372281 4.036948 47 H 5.371089 6.958212 8.858612 7.544192 5.157707 48 H 6.700423 8.105698 9.917320 8.081532 5.697117 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986481 4.529725 0.000000 45 H 4.562571 7.194422 6.082958 1.772368 0.000000 46 H 3.490511 6.393071 6.056209 4.762102 4.404145 47 H 4.891495 6.870120 5.981904 4.903612 4.822736 48 H 3.550661 5.128923 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561532328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000037 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 505. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 505. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 0.000000587 0.000000320 2 9 0.000000333 0.000001072 0.000000636 3 9 -0.000000324 0.000000449 -0.000000072 4 8 -0.000000076 -0.000000053 -0.000000084 5 7 0.000000540 -0.000000241 0.000000506 6 7 0.000000638 -0.000000488 0.000000223 7 7 0.000001164 -0.000000464 0.000000599 8 7 -0.000000081 -0.000000002 -0.000000232 9 7 -0.000000454 -0.000002061 -0.000001144 10 6 0.000000844 -0.000000634 0.000000217 11 6 0.000000832 -0.000000148 0.000000551 12 6 0.000000489 0.000000221 0.000000365 13 6 0.000000009 0.000000371 0.000000153 14 6 -0.000000198 0.000000543 0.000000114 15 6 -0.000000579 0.000000860 -0.000000066 16 6 -0.000000197 0.000000458 0.000000147 17 6 -0.000000166 0.000000210 0.000000024 18 6 -0.000000187 -0.000000040 -0.000000165 19 6 -0.000000447 -0.000001689 -0.000001009 20 6 -0.000000183 -0.000000555 -0.000000398 21 6 -0.000000103 -0.000000715 -0.000000272 22 6 -0.000000148 -0.000001143 -0.000000548 23 6 -0.000000266 -0.000001370 -0.000000732 24 6 -0.000000421 -0.000001134 -0.000000695 25 6 -0.000000393 -0.000000724 -0.000000620 26 6 0.000000014 0.000000557 0.000000223 27 6 -0.000000163 0.000000398 0.000000072 28 6 -0.000000223 0.000000653 0.000000104 29 6 -0.000000025 0.000000957 0.000000362 30 6 0.000000121 0.000001126 0.000000577 31 6 0.000000133 0.000000946 0.000000459 32 1 0.000000900 -0.000001069 0.000000218 33 1 0.000000817 0.000000267 0.000000641 34 1 -0.000000127 -0.000000139 -0.000000145 35 1 -0.000000017 0.000000894 0.000000350 36 1 -0.000000037 0.000000159 0.000000029 37 1 0.000000062 -0.000000583 -0.000000176 38 1 -0.000000067 -0.000001259 -0.000000541 39 1 -0.000000594 -0.000001297 -0.000000951 40 1 -0.000000470 -0.000000592 -0.000000580 41 1 -0.000000276 0.000000123 -0.000000129 42 1 -0.000000071 0.000001135 0.000000401 43 1 0.000000243 0.000001415 0.000000724 44 1 0.000000603 0.000000447 0.000000626 45 1 0.000000488 0.000000020 0.000000329 46 1 -0.000000698 0.000000541 -0.000000278 47 1 -0.000000695 0.000001006 -0.000000099 48 1 -0.000000595 0.000000986 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000036 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 83 DE= -2.09D-11 DEPred=-2.06D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00175 0.00298 0.00323 0.00414 0.00611 Eigenvalues --- 0.00801 0.00957 0.01135 0.01409 0.01637 Eigenvalues --- 0.01807 0.01924 0.02045 0.02077 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02248 0.02262 0.02274 0.02297 0.02419 Eigenvalues --- 0.02497 0.02519 0.03253 0.04658 0.04682 Eigenvalues --- 0.04925 0.05151 0.05470 0.05556 0.05595 Eigenvalues --- 0.05804 0.05959 0.06756 0.06906 0.07286 Eigenvalues --- 0.07456 0.08560 0.08617 0.09829 0.12774 Eigenvalues --- 0.15118 0.15598 0.15767 0.15826 0.15961 Eigenvalues --- 0.15996 0.15999 0.16001 0.16005 0.16014 Eigenvalues --- 0.16017 0.16085 0.16182 0.16867 0.18264 Eigenvalues --- 0.19011 0.19403 0.20879 0.22019 0.22094 Eigenvalues --- 0.22363 0.22956 0.23270 0.23388 0.23999 Eigenvalues --- 0.24342 0.24572 0.24805 0.24947 0.25003 Eigenvalues --- 0.25147 0.25317 0.25818 0.26082 0.27018 Eigenvalues --- 0.27803 0.29566 0.29829 0.30729 0.31496 Eigenvalues --- 0.32905 0.33696 0.34454 0.34506 0.34551 Eigenvalues --- 0.34651 0.34690 0.34818 0.35336 0.35420 Eigenvalues --- 0.35425 0.35471 0.35492 0.35495 0.35663 Eigenvalues --- 0.35792 0.35970 0.36036 0.36613 0.36961 Eigenvalues --- 0.40276 0.40435 0.41053 0.42003 0.42454 Eigenvalues --- 0.43018 0.44548 0.45515 0.46028 0.46745 Eigenvalues --- 0.46856 0.46968 0.47582 0.47766 0.48089 Eigenvalues --- 0.48351 0.49089 0.49336 0.51071 0.51828 Eigenvalues --- 0.52556 0.54031 0.54366 0.56558 0.59635 Eigenvalues --- 0.63335 0.68245 1.26503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.44776841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74549737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 -0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 -0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D12 -3.10857 0.00000 0.00000 0.00000 0.00000 -3.10857 D13 0.04390 0.00000 0.00000 0.00000 0.00000 0.04390 D14 -1.56029 -0.00000 0.00000 -0.00001 -0.00001 -1.56029 D15 2.57734 -0.00000 0.00000 -0.00001 -0.00001 2.57733 D16 0.53725 -0.00000 0.00000 -0.00001 -0.00001 0.53724 D17 1.54141 -0.00000 0.00000 -0.00001 -0.00001 1.54140 D18 -0.60414 -0.00000 0.00000 -0.00002 -0.00002 -0.60416 D19 -2.64423 -0.00000 0.00000 -0.00002 -0.00002 -2.64425 D20 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D23 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D25 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13275 D26 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01365 0.00000 0.00000 -0.00000 -0.00000 0.01365 D29 3.14150 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0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000024 0.000004 NO Predicted change in Energy=-1.029809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976749 6.695599 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387429 9.359493 -0.035677 4 8 0 1.081006 8.426310 4.480075 5 7 0 1.111725 11.204391 5.090343 6 7 0 2.122924 10.931872 5.939926 7 7 0 2.690453 12.624070 4.552350 8 7 0 -0.489789 7.380854 6.490494 9 7 0 3.765625 4.212193 11.970148 10 6 0 3.042705 11.807989 5.577975 11 6 0 1.467080 12.210267 4.272041 12 6 0 -0.110322 10.433979 5.116346 13 6 0 -0.055214 9.193693 4.184461 14 6 0 -1.352950 8.342997 4.379188 15 6 0 -1.366355 7.119124 3.456262 16 6 0 -1.476126 7.894303 5.808612 17 6 0 -2.183975 7.277370 8.050632 18 6 0 -0.864730 7.031734 7.769227 19 6 0 2.980445 4.692242 11.259921 20 6 0 0.122832 6.437035 8.679357 21 6 0 -0.115426 6.360061 10.059235 22 6 0 0.815440 5.786387 10.908631 23 6 0 2.015158 5.281930 10.387160 24 6 0 2.268671 5.360001 9.011460 25 6 0 1.328013 5.933039 8.170800 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289123 1.978591 28 6 0 1.300298 9.719484 0.666063 29 6 0 0.336646 10.505355 0.054531 30 6 0 -0.781842 10.868901 0.796896 31 6 0 -0.894627 10.438575 2.108513 32 1 0 4.000353 11.863014 6.078377 33 1 0 0.811866 12.606934 3.508980 34 1 0 0.897432 7.979332 5.329612 35 1 0 -2.211485 8.977559 4.142633 36 1 0 -2.733967 7.070044 8.957437 37 1 0 -1.029324 6.766668 10.479628 38 1 0 0.623696 5.733816 11.974869 39 1 0 3.197038 4.969379 8.608661 40 1 0 1.518852 5.987158 7.104867 41 1 0 1.958416 8.674983 2.423760 42 1 0 0.460284 10.822963 -0.974650 43 1 0 -1.568519 11.481842 0.371002 44 1 0 -0.941628 11.084357 4.839493 45 1 0 -0.251107 10.109711 6.148896 46 1 0 -0.485595 6.498871 3.638248 47 1 0 -2.260931 6.517510 3.635835 48 1 0 -1.365845 7.427491 2.407928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792659 0.000000 5 N 5.441521 3.878648 5.595279 2.844487 0.000000 6 N 5.931754 5.179142 6.184672 3.081332 1.348549 7 N 7.626902 5.318742 5.639085 4.496303 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375467 9 N 9.342771 12.683328 13.135218 9.003730 10.161976 10 C 7.212075 5.837244 6.159351 4.060715 2.081057 11 C 6.590541 4.011699 5.246941 3.809287 1.344501 12 C 4.083915 3.009920 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712534 3.806121 5.594978 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262578 17 C 1.713029 6.334065 9.519525 4.972830 5.920004 18 C 2.540625 6.346890 8.769922 4.068077 5.337964 19 C 8.183119 11.567534 12.236235 7.969784 9.163183 20 C 3.979654 7.629977 9.466835 4.744395 6.048687 21 C 4.695207 8.722020 10.824422 6.068596 7.047221 22 C 6.069208 9.946462 11.619643 6.954571 7.955818 23 C 6.759193 10.210621 11.198242 6.756731 7.996750 24 C 6.292591 9.301277 9.892458 5.598773 7.132362 25 C 4.977817 7.982370 8.955959 4.460814 6.109268 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418413 3.621645 2.346607 2.648171 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142839 30 C 6.922662 2.342237 3.607737 4.796067 4.704448 31 C 5.602351 1.352646 4.066185 3.684650 3.674674 32 H 7.999577 6.912355 6.800794 4.784151 3.123167 33 H 6.771566 3.403985 5.058939 4.300358 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241015 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036576 6.843726 37 H 4.419059 8.734809 11.356433 6.572864 7.302183 38 H 6.765842 10.809757 12.669235 7.976879 8.806933 39 H 7.118193 9.739805 9.728984 5.785601 7.456706 40 H 4.922037 7.360974 7.944459 3.609807 5.607458 41 H 6.555247 4.510749 2.588713 2.249470 3.771665 42 H 8.869206 4.502709 2.595632 5.990264 6.111792 43 H 7.364440 2.554682 4.507690 5.765478 5.434414 44 H 4.146611 2.310725 6.150207 3.359381 2.072098 45 H 3.494414 3.840666 6.765621 2.719068 2.043568 46 H 4.204344 4.648683 5.471302 2.622581 5.177058 47 H 3.462160 4.386394 6.569940 3.940152 5.954600 48 H 4.608852 3.467868 4.877591 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442873 6.431303 0.000000 9 N 9.176935 11.266739 7.627291 0.000000 10 C 1.320828 1.357194 5.736787 9.953824 0.000000 11 C 2.201424 1.321532 5.663400 11.336373 2.085638 12 C 2.431783 3.599852 3.369547 10.035346 3.470243 13 C 3.293510 4.409254 2.965304 10.001553 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734171 6.925572 3.169138 10.357303 6.776941 16 C 4.711394 6.427229 1.304398 8.888105 5.982472 17 C 6.029912 8.036493 2.305430 7.756008 7.345660 18 C 5.242470 7.366264 1.377543 6.858406 6.548454 19 C 8.244433 10.391800 6.482176 1.162487 9.106166 20 C 5.631022 7.867926 2.461142 5.389728 6.855025 21 C 6.548311 8.799804 3.730695 4.829853 7.728868 22 C 7.271421 9.522179 4.875027 3.508347 8.344837 23 C 7.191060 9.402556 5.085691 2.591201 8.171509 24 C 6.364064 8.533948 4.248320 3.508869 7.346053 25 C 5.531457 7.727828 2.867752 4.830973 6.646649 26 C 4.017569 4.363367 4.421439 11.335007 4.647099 27 C 4.389685 4.473323 5.177428 11.500558 4.769591 28 C 5.473594 5.047017 6.526683 12.813681 5.614687 29 C 6.165272 5.500885 7.201883 13.904809 6.287132 30 C 5.906978 5.407484 6.683474 13.777981 6.194171 31 C 4.901907 4.858141 5.358667 12.559365 5.423564 32 H 2.100222 2.150303 6.357749 9.659354 1.081906 33 H 3.230202 2.148954 6.155943 12.279565 3.145742 34 H 3.254506 5.039112 1.905309 8.155647 4.395736 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899890 8.926160 3.349440 7.712875 8.199928 37 H 6.920584 9.125707 4.072040 5.633696 8.125425 38 H 8.104814 10.336386 5.833606 3.490999 9.146991 39 H 6.620210 8.677821 4.888204 3.492308 7.481675 40 H 5.115876 7.206705 2.520810 5.645303 6.207705 41 H 4.181392 4.545555 4.920040 10.691867 4.576077 42 H 7.112496 6.226184 8.275211 14.906219 7.111685 43 H 6.703889 6.076775 7.445128 14.691530 6.962924 44 H 3.259706 3.955399 4.079938 10.964995 4.116298 45 H 2.521040 4.186136 2.760493 9.208791 3.749573 46 H 5.635033 6.959952 2.985501 9.629243 6.663195 47 H 6.634276 7.914941 3.468628 10.540143 7.738839 48 H 6.076776 6.932282 4.175762 11.318399 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563880 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207040 4.782703 4.811569 3.912245 4.669238 18 C 6.669697 4.379746 4.263793 3.667443 4.342918 19 C 10.375040 8.959012 8.918544 8.913519 9.256432 20 C 7.386586 5.359567 5.275884 4.929714 5.473906 21 C 8.379789 6.405387 6.522734 6.142185 6.763155 22 C 9.259331 7.483830 7.588296 7.339741 7.878720 23 C 9.257264 7.670903 7.619829 7.537242 7.927627 24 C 8.368440 6.824718 6.587682 6.593357 6.867908 25 C 7.390755 5.626451 5.332549 5.231805 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582691 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766732 4.653828 29 C 4.687429 5.082012 4.350900 5.121834 5.092990 30 C 4.351269 4.392920 3.848364 4.420314 4.634082 31 C 3.660247 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855835 3.585850 4.860540 5.904531 34 H 4.398155 2.662018 1.921868 2.469773 3.061720 35 H 4.898876 2.735719 2.167480 1.093485 2.153864 36 H 8.125493 5.740518 5.870852 4.948534 5.668836 37 H 8.625482 6.561899 6.816778 6.309113 7.040276 38 H 10.098974 8.346835 8.551148 8.270993 8.856978 39 H 8.615654 7.279886 6.927879 7.069097 7.210629 40 H 6.837739 5.136403 4.613926 4.607228 4.787284 41 H 4.019427 3.824103 2.724671 3.859929 3.813248 42 H 5.519603 6.130019 5.434766 6.172652 6.057063 43 H 4.996355 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175844 46 H 6.069158 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975348 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749116 10.280738 6.755625 27 C 4.868212 7.229870 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538583 30 C 5.869204 8.214728 7.958902 12.719309 9.088072 31 C 4.527935 6.853059 6.606902 11.479757 7.760383 32 H 6.768697 7.947568 7.061818 8.905537 7.158318 33 H 5.721198 7.616161 7.214120 11.288143 8.079308 34 H 2.422901 4.170344 3.155135 7.093129 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825928 2.737527 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779864 4.033615 2.685885 4.591028 2.151809 41 H 4.884952 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776849 8.662131 13.614709 9.866078 44 H 3.376585 5.133029 5.001301 9.872371 6.121701 45 H 2.554310 3.921063 3.532131 8.118774 4.475669 46 H 2.763849 4.791627 4.182425 8.565469 5.078069 47 H 2.689319 4.480373 4.393032 9.430287 5.579060 48 H 3.434345 5.703681 5.399191 10.233748 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029856 9.069999 9.021704 7.912346 6.702383 27 C 8.693040 9.599573 9.351457 8.128483 7.044645 28 C 10.075797 10.982465 10.709932 9.465120 8.405891 29 C 10.838908 11.845226 11.698923 10.508757 9.368175 30 C 10.323017 11.429368 11.445987 10.350492 9.120783 31 C 8.969695 10.099964 10.178106 9.135046 7.873456 32 H 7.941622 8.390496 8.112785 7.341041 6.832586 33 H 9.098853 10.063533 10.119928 9.215075 8.157196 34 H 5.100711 5.995097 5.839870 4.721991 3.527756 35 H 6.800805 8.069980 8.397398 7.540823 6.166302 36 H 2.928275 4.248908 5.272158 5.287113 4.290835 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243795 9.035675 8.656314 7.381271 6.398760 42 H 11.916189 12.911452 12.736224 11.525477 10.406900 43 H 11.054681 12.213234 12.312801 11.263147 10.000798 44 H 7.088533 8.245618 8.554961 7.776862 6.541021 45 H 5.419321 6.517955 6.812218 6.091249 4.901664 46 H 6.433146 7.420162 7.299488 6.144463 4.914608 47 H 6.774072 7.930457 8.086530 7.124217 5.812747 48 H 7.825947 8.928223 8.927639 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616423 5.599631 6.417022 7.180021 7.193865 33 H 3.148702 3.672826 4.081435 4.071325 3.593893 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294806 8.306129 9.593837 10.024558 9.210675 37 H 8.335394 9.139824 10.509629 11.159135 10.518786 38 H 10.049424 10.624573 12.009681 12.843070 12.381103 39 H 8.133774 8.164790 9.447009 10.583100 10.566906 40 H 5.881135 6.106776 7.445550 8.456888 8.301512 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321364 3.651429 4.732404 5.437924 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402026 48 H 2.662833 3.187474 3.923728 4.232045 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461399 0.000000 33 H 3.094384 4.161930 0.000000 34 H 4.431121 5.027102 4.973602 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850983 8.752863 8.539073 5.212962 5.205184 37 H 9.142024 8.404844 9.278395 5.630773 6.814913 38 H 11.035627 9.150820 10.906257 7.019738 8.938906 39 H 9.428985 7.387141 9.488310 5.010006 8.078554 40 H 7.113618 6.460435 7.566483 2.739790 5.624299 41 H 3.368901 5.262061 4.237042 3.170740 4.520414 42 H 3.389606 7.959836 4.838295 6.929723 6.060565 43 H 2.135761 7.983217 4.096214 6.552580 4.572749 44 H 2.806687 5.154058 2.676424 3.641914 2.556706 45 H 4.104505 4.599343 3.786184 2.555168 3.024887 46 H 4.246018 7.406213 6.245682 2.639174 3.062187 47 H 4.424280 8.587439 6.821969 3.870537 2.512196 48 H 3.062405 7.870333 5.725502 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305408 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301687 4.959123 4.305556 0.000000 40 H 4.763521 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801435 10.082442 7.315646 5.415753 42 H 11.087560 12.242260 13.914603 11.558292 9.475451 43 H 9.723636 11.167269 13.133748 11.531770 9.223250 44 H 6.023674 7.103608 9.054950 8.290243 6.096501 45 H 4.826186 5.526011 7.338645 6.660568 4.587165 46 H 5.803033 6.868175 8.444826 6.372294 4.036967 47 H 5.371080 6.958191 8.858597 7.544211 5.157733 48 H 6.700418 8.105693 9.917317 8.081540 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393065 6.056205 4.762104 4.404146 47 H 4.891493 6.870117 5.981903 4.903615 4.822735 48 H 3.550661 5.128919 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563080925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000024 -0.000006 0.000010 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2840 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3045 2474. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 0.000000648 0.000000203 2 9 0.000000334 0.000001079 0.000000650 3 9 -0.000000347 0.000000473 -0.000000069 4 8 -0.000000143 0.000000008 -0.000000176 5 7 0.000000763 0.000000002 0.000000300 6 7 0.000000708 -0.000000583 0.000000348 7 7 0.000000793 -0.000000410 0.000000369 8 7 -0.000000280 0.000000058 -0.000000039 9 7 -0.000000449 -0.000002065 -0.000001137 10 6 0.000000844 -0.000000865 0.000000390 11 6 0.000000787 -0.000000035 0.000000578 12 6 0.000000485 0.000000092 0.000000378 13 6 0.000000088 0.000000393 0.000000152 14 6 -0.000000135 0.000000619 0.000000153 15 6 -0.000000562 0.000000777 -0.000000078 16 6 -0.000000088 0.000000376 0.000000036 17 6 0.000000039 0.000000201 -0.000000005 18 6 -0.000000108 -0.000000199 -0.000000092 19 6 -0.000000327 -0.000001781 -0.000000905 20 6 -0.000000228 -0.000000495 -0.000000351 21 6 -0.000000068 -0.000000713 -0.000000429 22 6 -0.000000127 -0.000001089 -0.000000554 23 6 -0.000000412 -0.000001281 -0.000000781 24 6 -0.000000498 -0.000001140 -0.000000840 25 6 -0.000000395 -0.000000766 -0.000000519 26 6 0.000000024 0.000000554 0.000000228 27 6 -0.000000149 0.000000413 0.000000037 28 6 -0.000000192 0.000000595 0.000000160 29 6 -0.000000035 0.000000995 0.000000337 30 6 0.000000127 0.000001134 0.000000531 31 6 0.000000121 0.000000927 0.000000491 32 1 0.000000965 -0.000001048 0.000000243 33 1 0.000000896 0.000000213 0.000000742 34 1 -0.000000197 -0.000000133 -0.000000083 35 1 -0.000000016 0.000000913 0.000000340 36 1 -0.000000005 0.000000153 0.000000080 37 1 0.000000057 -0.000000536 -0.000000174 38 1 -0.000000038 -0.000001250 -0.000000532 39 1 -0.000000600 -0.000001324 -0.000000923 40 1 -0.000000499 -0.000000621 -0.000000580 41 1 -0.000000282 0.000000142 -0.000000147 42 1 -0.000000065 0.000001132 0.000000403 43 1 0.000000237 0.000001414 0.000000732 44 1 0.000000601 0.000000440 0.000000570 45 1 0.000000477 0.000000046 0.000000369 46 1 -0.000000720 0.000000550 -0.000000287 47 1 -0.000000718 0.000000991 -0.000000101 48 1 -0.000000598 0.000000997 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000035 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 84 DE= 5.91D-12 DEPred=-1.03D-11 R=-5.74D-01 Trust test=-5.74D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00176 0.00293 0.00323 0.00411 0.00601 Eigenvalues --- 0.00805 0.00960 0.01141 0.01407 0.01637 Eigenvalues --- 0.01806 0.01924 0.02046 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02180 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02248 0.02262 0.02274 0.02297 0.02421 Eigenvalues --- 0.02497 0.02519 0.03255 0.04661 0.04683 Eigenvalues --- 0.04949 0.05153 0.05470 0.05555 0.05596 Eigenvalues --- 0.05818 0.05970 0.06755 0.06910 0.07294 Eigenvalues --- 0.07452 0.08570 0.08618 0.09839 0.12771 Eigenvalues --- 0.15087 0.15596 0.15775 0.15834 0.15961 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16017 0.16085 0.16182 0.16853 0.18316 Eigenvalues --- 0.19029 0.19407 0.20878 0.22028 0.22154 Eigenvalues --- 0.22380 0.22957 0.23278 0.23396 0.23996 Eigenvalues --- 0.24346 0.24559 0.24805 0.24947 0.25005 Eigenvalues --- 0.25148 0.25315 0.25817 0.26106 0.26990 Eigenvalues --- 0.27801 0.29565 0.29824 0.30709 0.31492 Eigenvalues --- 0.32898 0.33687 0.34457 0.34506 0.34554 Eigenvalues --- 0.34663 0.34695 0.34818 0.35336 0.35420 Eigenvalues --- 0.35425 0.35470 0.35493 0.35495 0.35663 Eigenvalues --- 0.35795 0.35970 0.36028 0.36613 0.36965 Eigenvalues --- 0.40282 0.40437 0.41073 0.42005 0.42454 Eigenvalues --- 0.43016 0.44548 0.45516 0.46056 0.46740 Eigenvalues --- 0.46864 0.46966 0.47577 0.47774 0.48087 Eigenvalues --- 0.48340 0.49074 0.49355 0.51078 0.51845 Eigenvalues --- 0.52582 0.54029 0.54381 0.56548 0.59647 Eigenvalues --- 0.63307 0.68260 1.26514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.13544146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76300260D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.676686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976749 6.695597 2 9 0 -1.994332 10.815297 2.800161 3 9 0 2.387437 9.359506 -0.035673 4 8 0 1.081009 8.426307 4.480075 5 7 0 1.111718 11.204394 5.090344 6 7 0 2.122926 10.931872 5.939917 7 7 0 2.690431 12.624091 4.552356 8 7 0 -0.489788 7.380847 6.490490 9 7 0 3.765618 4.212183 11.970149 10 6 0 3.042697 11.808000 5.577968 11 6 0 1.467059 12.210282 4.272051 12 6 0 -0.110324 10.433973 5.116348 13 6 0 -0.055211 9.193689 4.184461 14 6 0 -1.352946 8.342990 4.379184 15 6 0 -1.366347 7.119117 3.456258 16 6 0 -1.476124 7.894297 5.808608 17 6 0 -2.183972 7.277373 8.050631 18 6 0 -0.864728 7.031732 7.769225 19 6 0 2.980440 4.692234 11.259923 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115409 6.360097 10.059239 22 6 0 0.815455 5.786421 10.908636 23 6 0 2.015155 5.281925 10.387160 24 6 0 2.268652 5.359959 9.011456 25 6 0 1.327996 5.933000 8.170795 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978593 28 6 0 1.300304 9.719492 0.666066 29 6 0 0.336651 10.505362 0.054535 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000348 11.863028 6.078364 33 1 0 0.811836 12.606952 3.509000 34 1 0 0.897434 7.979328 5.329611 35 1 0 -2.211482 8.977550 4.142627 36 1 0 -2.733963 7.070049 8.957438 37 1 0 -1.029292 6.766736 10.479633 38 1 0 0.623724 5.733880 11.974878 39 1 0 3.197005 4.969307 8.608653 40 1 0 1.518822 5.987090 7.104857 41 1 0 1.958422 8.674989 2.423761 42 1 0 0.460289 10.822973 -0.974646 43 1 0 -1.568517 11.481842 0.371005 44 1 0 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6.334059 9.519526 4.972829 5.919997 18 C 2.540625 6.346886 8.769923 4.068076 5.337963 19 C 8.183118 11.567533 12.236240 7.969786 9.163190 20 C 3.979654 7.629974 9.466837 4.744394 6.048688 21 C 4.695208 8.722005 10.824414 6.068585 7.047196 22 C 6.069209 9.946449 11.619637 6.954561 7.955798 23 C 6.759192 10.210619 11.198246 6.756733 7.996756 24 C 6.292589 9.301286 9.892473 5.598786 7.132393 25 C 4.977815 7.982380 8.955974 4.460830 6.109300 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670624 29 C 7.835508 3.614969 2.350925 4.945901 5.142835 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602347 1.352646 4.066185 3.684650 3.674670 32 H 7.999578 6.912347 6.800776 4.784153 3.123167 33 H 6.771550 3.403977 5.058965 4.300376 2.134888 34 H 4.096396 4.775264 5.736835 0.977344 3.241020 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036574 6.843719 37 H 4.419060 8.734783 11.356415 6.572842 7.302135 38 H 6.765843 10.809739 12.669222 7.976864 8.806899 39 H 7.118191 9.739823 9.729009 5.785625 7.456757 40 H 4.922033 7.360995 7.944486 3.609840 5.607518 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990265 6.111787 43 H 7.364436 2.554682 4.507690 5.765478 5.434409 44 H 4.146596 2.310725 6.150209 3.359381 2.072097 45 H 3.494406 3.840668 6.765620 2.719066 2.043569 46 H 4.204348 4.648685 5.471308 2.622580 5.177061 47 H 3.462168 4.386394 6.569944 3.940151 5.954600 48 H 4.608857 3.467871 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431311 0.000000 9 N 9.176947 11.266760 7.627291 0.000000 10 C 1.320828 1.357194 5.736796 9.953845 0.000000 11 C 2.201424 1.321532 5.663406 11.336387 2.085638 12 C 2.431784 3.599852 3.369545 10.035347 3.470243 13 C 3.293507 4.409257 2.965304 10.001554 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925577 3.169136 10.357301 6.776942 16 C 4.711397 6.427231 1.304397 8.888105 5.982476 17 C 6.029913 8.036487 2.305430 7.756006 7.345660 18 C 5.242474 7.366266 1.377543 6.858405 6.548459 19 C 8.244445 10.391819 6.482176 1.162487 9.106185 20 C 5.631028 7.867933 2.461142 5.389728 6.855034 21 C 6.548289 8.799780 3.730691 4.829853 7.728847 22 C 7.271404 9.522161 4.875024 3.508347 8.344821 23 C 7.191071 9.402571 5.085690 2.591201 8.171526 24 C 6.364103 8.533996 4.248323 3.508869 7.346102 25 C 5.531497 7.727874 2.867756 4.830973 6.646697 26 C 4.017560 4.363368 4.421440 11.335009 4.647092 27 C 4.389672 4.473328 5.177429 11.500561 4.769583 28 C 5.473580 5.047019 6.526685 12.813685 5.614676 29 C 6.165259 5.500881 7.201883 13.904812 6.287119 30 C 5.906967 5.407477 6.683474 13.777983 6.194159 31 C 4.901898 4.858135 5.358666 12.559366 5.423555 32 H 2.100222 2.150303 6.357760 9.659381 1.081906 33 H 3.230202 2.148954 6.155947 12.279577 3.145742 34 H 3.254508 5.039125 1.905310 8.155649 4.395744 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899890 8.926151 3.349440 7.712871 8.199927 37 H 6.920539 9.125654 4.072034 5.633697 8.125377 38 H 8.104782 10.336349 5.833602 3.491000 9.146957 39 H 6.620271 8.677896 4.888208 3.492308 7.481750 40 H 5.115946 7.206782 2.520817 5.645304 6.207784 41 H 4.181380 4.545565 4.920043 10.691871 4.576072 42 H 7.112482 6.226179 8.275212 14.906222 7.111671 43 H 6.703880 6.076764 7.445128 14.691532 6.962912 44 H 3.259708 3.955395 4.079934 10.964993 4.116297 45 H 2.521044 4.186136 2.760491 9.208789 3.749575 46 H 5.635030 6.959961 2.985499 9.629240 6.663198 47 H 6.634275 7.914944 3.468627 10.540141 7.738841 48 H 6.076771 6.932286 4.175760 11.318397 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207030 4.782693 4.811566 3.912246 4.669242 18 C 6.669695 4.379740 4.263791 3.667442 4.342919 19 C 10.375053 8.959012 8.918545 8.913519 9.256430 20 C 7.386588 5.359562 5.275882 4.929713 5.473906 21 C 8.379762 6.405362 6.522721 6.142181 6.763159 22 C 9.259310 7.483809 7.588285 7.339738 7.878723 23 C 9.257273 7.670901 7.619829 7.537241 7.927625 24 C 8.368478 6.824735 6.587694 6.593360 6.867902 25 C 7.390793 5.626470 5.332562 5.231808 5.558167 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724552 3.582690 2.532715 3.619721 3.661286 28 C 4.385769 4.722856 3.806967 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848364 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627683 33 H 1.081162 2.855834 3.585859 4.860543 5.904540 34 H 4.398167 2.662018 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125480 5.740508 5.870849 4.948534 5.668841 37 H 8.625430 6.561856 6.816754 6.309105 7.040283 38 H 10.098938 8.346804 8.551131 8.270988 8.856983 39 H 8.615715 7.279917 6.927900 7.069102 7.210620 40 H 6.837806 5.136443 4.613954 4.607235 4.787271 41 H 4.019441 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434767 6.172652 6.057066 43 H 4.996349 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749115 10.280739 6.755625 27 C 4.868213 7.229869 6.544557 10.511701 7.359633 28 C 6.122551 8.522672 7.897233 11.845927 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869204 8.214725 7.958900 12.719311 9.088071 31 C 4.527934 6.853055 6.606899 11.479758 7.760381 32 H 6.768703 7.947571 7.061827 8.905562 7.158330 33 H 5.721196 7.616147 7.214116 11.288153 8.079307 34 H 2.422901 4.170343 3.155135 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825922 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881622 4.632053 2.674491 3.407309 40 H 3.779868 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264540 9.746004 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776845 8.662128 13.614710 9.866076 44 H 3.376578 5.133015 5.001291 9.872368 6.121694 45 H 2.554308 3.921053 3.532124 8.118771 4.475662 46 H 2.763849 4.791631 4.182426 8.565466 5.078069 47 H 2.689320 4.480380 4.393035 9.430285 5.579061 48 H 3.434345 5.703685 5.399192 10.233746 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029844 9.069989 9.021704 7.912358 6.702396 27 C 8.693029 9.599565 9.351460 8.128497 7.044660 28 C 10.075787 10.982457 10.709934 9.465134 8.405906 29 C 10.838897 11.845217 11.698924 10.508770 9.368188 30 C 10.323004 11.429357 11.445987 10.350503 9.120795 31 C 8.969682 10.099953 10.178106 9.135057 7.873468 32 H 7.941603 8.390483 8.112807 7.341096 6.832639 33 H 9.098825 10.063511 10.119935 9.215109 8.157229 34 H 5.100700 5.995088 5.839871 4.722003 3.527771 35 H 6.800800 8.069977 8.397398 7.540826 6.166306 36 H 2.928280 4.248911 5.272154 5.287105 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243787 9.035668 8.656317 7.381286 6.398776 42 H 11.916178 12.911444 12.736226 11.525490 10.406913 43 H 11.054668 12.213223 12.312800 11.263158 10.000809 44 H 7.088505 8.245595 8.554956 7.776876 6.541036 45 H 5.419293 6.517931 6.812214 6.091264 4.901682 46 H 6.433151 7.420165 7.299486 6.144454 4.914599 47 H 6.774083 7.930466 8.086529 7.124206 5.812735 48 H 7.825950 8.928225 8.927638 7.816059 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616414 5.599619 6.417005 7.180004 7.193850 33 H 3.148716 3.672849 4.081459 4.071341 3.593899 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294804 8.306129 9.593837 10.024557 9.210672 37 H 8.335371 9.139804 10.509610 11.159113 10.518762 38 H 10.049408 10.624558 12.009667 12.843054 12.381086 39 H 8.133796 8.164814 9.447033 10.583122 10.566927 40 H 5.881161 6.106804 7.445577 8.456912 8.301535 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651434 4.732409 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461389 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027109 4.973616 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850980 8.752866 8.539055 5.212961 5.205185 37 H 9.142000 8.404798 9.278340 5.630753 6.814904 38 H 11.035609 9.150788 10.906218 7.019724 8.938900 39 H 9.429005 7.387226 9.488367 5.010027 8.078560 40 H 7.113641 6.460519 7.566544 2.739824 5.624307 41 H 3.368901 5.262050 4.237067 3.170741 4.520414 42 H 3.389606 7.959817 4.838311 6.929723 6.060564 43 H 2.135761 7.983202 4.096214 6.552580 4.572748 44 H 2.806689 5.154059 2.676416 3.641912 2.556704 45 H 4.104506 4.599346 3.786180 2.555166 3.024890 46 H 4.246021 7.406214 6.245697 2.639172 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062408 7.870329 5.725513 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305424 0.000000 38 H 4.707904 2.456626 0.000000 39 H 6.301678 4.959124 4.305556 0.000000 40 H 4.763511 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801417 10.082429 7.315672 5.415783 42 H 11.087559 12.242239 13.914588 11.558315 9.475475 43 H 9.723632 11.167245 13.133730 11.531790 9.223272 44 H 6.023660 7.103562 9.054917 8.290271 6.096534 45 H 4.826176 5.525964 7.338611 6.660596 4.587204 46 H 5.803037 6.868184 8.444833 6.372282 4.036949 47 H 5.371089 6.958210 8.858611 7.544193 5.157709 48 H 6.700422 8.105697 9.917320 8.081533 5.697118 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490510 6.393071 6.056208 4.762102 4.404145 47 H 4.891495 6.870120 5.981904 4.903612 4.822736 48 H 3.550661 5.128923 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561814721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000022 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3128 1504. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 0.000000599 0.000000298 2 9 0.000000322 0.000001081 0.000000645 3 9 -0.000000333 0.000000452 -0.000000067 4 8 -0.000000097 -0.000000040 -0.000000083 5 7 0.000000582 -0.000000266 0.000000532 6 7 0.000000587 -0.000000445 0.000000154 7 7 0.000001185 -0.000000419 0.000000559 8 7 -0.000000158 0.000000005 -0.000000186 9 7 -0.000000514 -0.000002023 -0.000001198 10 6 0.000000847 -0.000000685 0.000000279 11 6 0.000000801 -0.000000188 0.000000584 12 6 0.000000510 0.000000232 0.000000382 13 6 0.000000017 0.000000370 0.000000161 14 6 -0.000000192 0.000000583 0.000000110 15 6 -0.000000570 0.000000841 -0.000000071 16 6 -0.000000113 0.000000421 0.000000151 17 6 -0.000000125 0.000000185 0.000000052 18 6 -0.000000156 -0.000000031 -0.000000225 19 6 -0.000000176 -0.000001860 -0.000000766 20 6 -0.000000194 -0.000000554 -0.000000368 21 6 -0.000000108 -0.000000713 -0.000000331 22 6 -0.000000289 -0.000001078 -0.000000503 23 6 -0.000000372 -0.000001303 -0.000000816 24 6 -0.000000410 -0.000001117 -0.000000869 25 6 -0.000000435 -0.000000704 -0.000000614 26 6 0.000000006 0.000000552 0.000000236 27 6 -0.000000165 0.000000400 0.000000068 28 6 -0.000000212 0.000000646 0.000000097 29 6 -0.000000035 0.000000964 0.000000365 30 6 0.000000124 0.000001127 0.000000566 31 6 0.000000148 0.000000938 0.000000451 32 1 0.000000906 -0.000001057 0.000000213 33 1 0.000000822 0.000000265 0.000000632 34 1 -0.000000127 -0.000000140 -0.000000151 35 1 -0.000000021 0.000000894 0.000000348 36 1 -0.000000031 0.000000160 0.000000028 37 1 0.000000066 -0.000000595 -0.000000177 38 1 -0.000000055 -0.000001283 -0.000000515 39 1 -0.000000559 -0.000001299 -0.000000934 40 1 -0.000000465 -0.000000583 -0.000000566 41 1 -0.000000269 0.000000121 -0.000000131 42 1 -0.000000070 0.000001132 0.000000405 43 1 0.000000246 0.000001413 0.000000727 44 1 0.000000596 0.000000447 0.000000617 45 1 0.000000481 0.000000022 0.000000321 46 1 -0.000000704 0.000000541 -0.000000279 47 1 -0.000000702 0.000001003 -0.000000097 48 1 -0.000000597 0.000000989 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000048 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 85 DE= -3.18D-12 DEPred=-8.68D-12 R= 3.67D-01 Trust test= 3.67D-01 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00299 0.00323 0.00415 0.00619 Eigenvalues --- 0.00799 0.00955 0.01129 0.01411 0.01637 Eigenvalues --- 0.01807 0.01924 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02248 0.02262 0.02274 0.02298 0.02418 Eigenvalues --- 0.02497 0.02519 0.03252 0.04658 0.04683 Eigenvalues --- 0.04910 0.05149 0.05470 0.05556 0.05594 Eigenvalues --- 0.05800 0.05956 0.06757 0.06905 0.07285 Eigenvalues --- 0.07460 0.08558 0.08618 0.09823 0.12778 Eigenvalues --- 0.15137 0.15598 0.15765 0.15825 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16017 0.16085 0.16184 0.16872 0.18233 Eigenvalues --- 0.19016 0.19403 0.20897 0.22003 0.22064 Eigenvalues --- 0.22354 0.22956 0.23271 0.23390 0.24002 Eigenvalues --- 0.24338 0.24562 0.24806 0.24947 0.25003 Eigenvalues --- 0.25148 0.25318 0.25819 0.26089 0.27023 Eigenvalues --- 0.27812 0.29568 0.29836 0.30731 0.31499 Eigenvalues --- 0.32903 0.33688 0.34453 0.34506 0.34551 Eigenvalues --- 0.34645 0.34688 0.34818 0.35336 0.35420 Eigenvalues --- 0.35425 0.35470 0.35493 0.35495 0.35663 Eigenvalues --- 0.35793 0.35970 0.36034 0.36612 0.36964 Eigenvalues --- 0.40271 0.40439 0.41118 0.42011 0.42451 Eigenvalues --- 0.43018 0.44538 0.45518 0.45958 0.46725 Eigenvalues --- 0.46863 0.46966 0.47582 0.47769 0.48088 Eigenvalues --- 0.48341 0.49078 0.49332 0.51062 0.51814 Eigenvalues --- 0.52538 0.54024 0.54364 0.56558 0.59639 Eigenvalues --- 0.63356 0.68247 1.26521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.73647279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74605586D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 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2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.076568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976749 6.695601 2 9 0 -1.994331 10.815306 2.800161 3 9 0 2.387423 9.359485 -0.035680 4 8 0 1.081005 8.426312 4.480075 5 7 0 1.111729 11.204391 5.090341 6 7 0 2.122924 10.931873 5.939930 7 7 0 2.690464 12.624062 4.552347 8 7 0 -0.489789 7.380858 6.490496 9 7 0 3.765627 4.212195 11.970148 10 6 0 3.042709 11.807985 5.577977 11 6 0 1.467090 12.210261 4.272035 12 6 0 -0.110321 10.433982 5.116345 13 6 0 -0.055214 9.193695 4.184461 14 6 0 -1.352951 8.343001 4.379190 15 6 0 -1.366359 7.119127 3.456264 16 6 0 -1.476126 7.894306 5.808614 17 6 0 -2.183976 7.277369 8.050632 18 6 0 -0.864731 7.031735 7.769228 19 6 0 2.980447 4.692244 11.259922 20 6 0 0.122831 6.437036 8.679358 21 6 0 -0.115435 6.360041 10.059233 22 6 0 0.815431 5.786368 10.908629 23 6 0 2.015159 5.281931 10.387160 24 6 0 2.268682 5.360023 9.011464 25 6 0 1.328023 5.933060 8.170804 26 6 0 0.069223 9.646552 2.735065 27 6 0 1.185620 9.289120 1.978590 28 6 0 1.300294 9.719479 0.666060 29 6 0 0.336642 10.505351 0.054529 30 6 0 -0.781844 10.868900 0.796895 31 6 0 -0.894628 10.438576 2.108512 32 1 0 4.000355 11.863010 6.078384 33 1 0 0.811881 12.606925 3.508970 34 1 0 0.897431 7.979335 5.329613 35 1 0 -2.211486 8.977563 4.142636 36 1 0 -2.733969 7.070042 8.957437 37 1 0 -1.029342 6.766632 10.479624 38 1 0 0.623679 5.733781 11.974865 39 1 0 3.197056 4.969417 8.608666 40 1 0 1.518869 5.987194 7.104872 41 1 0 1.958412 8.674979 2.423758 42 1 0 0.460279 10.822957 -0.974653 43 1 0 -1.568520 11.481842 0.371001 44 1 0 -0.941625 11.084362 4.839490 45 1 0 -0.251107 10.109716 6.148894 46 1 0 -0.485599 6.498874 3.638249 47 1 0 -2.260935 6.517514 3.635839 48 1 0 -1.365850 7.427494 2.407930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916613 0.000000 3 F 8.710064 5.418596 0.000000 4 O 4.634307 4.241120 4.792659 0.000000 5 N 5.441526 3.878650 5.595281 2.844485 0.000000 6 N 5.931755 5.179144 6.184681 3.081333 1.348549 7 N 7.626907 5.318746 5.639085 4.496297 2.190276 8 N 2.553697 5.260955 7.401640 2.757201 4.375465 9 N 9.342772 12.683330 13.135218 9.003731 10.161974 10 C 7.212077 5.837247 6.159359 4.060713 2.081057 11 C 6.590548 4.011702 5.246936 3.809280 1.344500 12 C 4.083920 3.009919 5.825515 2.419677 1.444856 13 C 4.031221 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874923 2.437470 3.842908 15 C 3.712531 3.806121 5.594976 2.957450 5.049803 16 C 1.734592 4.225111 7.157481 2.930352 4.262578 17 C 1.713029 6.334068 9.519524 4.972831 5.920008 18 C 2.540625 6.346892 8.769921 4.068078 5.337966 19 C 8.183120 11.567535 12.236235 7.969785 9.163182 20 C 3.979654 7.629979 9.466835 4.744395 6.048688 21 C 4.695206 8.722028 10.824428 6.068604 7.047236 22 C 6.069208 9.946468 11.619648 6.954577 7.955830 23 C 6.759194 10.210622 11.198242 6.756732 7.996750 24 C 6.292592 9.301273 9.892452 5.598767 7.132347 25 C 4.977818 7.982366 8.955953 4.460807 6.109252 26 C 5.260949 2.372442 3.624015 2.357488 3.010151 27 C 6.418414 3.621645 2.346607 2.648171 3.654685 28 C 7.588212 4.075509 1.343088 4.033246 4.670630 29 C 7.835510 3.614970 2.350925 4.945901 5.142842 30 C 6.922663 2.342237 3.607737 4.796067 4.704450 31 C 5.602353 1.352646 4.066185 3.684650 3.674676 32 H 7.999577 6.912358 6.800806 4.784150 3.123167 33 H 6.771575 3.403989 5.058927 4.300349 2.134888 34 H 4.096397 4.775264 5.736833 0.977344 3.241013 35 H 2.843641 2.286196 6.225283 3.355329 4.111041 36 H 2.447687 7.244730 10.599356 6.036577 6.843732 37 H 4.419058 8.734823 11.356443 6.572876 7.302209 38 H 6.765841 10.809768 12.669243 7.976888 8.806954 39 H 7.118194 9.739797 9.728973 5.785590 7.456681 40 H 4.922039 7.360963 7.944446 3.609790 5.607428 41 H 6.555247 4.510749 2.588713 2.249471 3.771666 42 H 8.869206 4.502709 2.595632 5.990264 6.111794 43 H 7.364442 2.554682 4.507690 5.765478 5.434417 44 H 4.146618 2.310724 6.150207 3.359381 2.072099 45 H 3.494418 3.840665 6.765622 2.719068 2.043568 46 H 4.204341 4.648683 5.471299 2.622582 5.177057 47 H 3.462155 4.386394 6.569938 3.940152 5.954599 48 H 4.608849 3.467868 4.877589 3.358350 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442871 6.431299 0.000000 9 N 9.176932 11.266732 7.627292 0.000000 10 C 1.320828 1.357194 5.736783 9.953817 0.000000 11 C 2.201424 1.321532 5.663398 11.336369 2.085638 12 C 2.431783 3.599852 3.369548 10.035349 3.470243 13 C 3.293512 4.409252 2.965304 10.001554 4.286435 14 C 4.606504 5.891237 2.475556 10.044205 5.724075 15 C 5.734172 6.925570 3.169139 10.357305 6.776942 16 C 4.711392 6.427228 1.304398 8.888106 5.982470 17 C 6.029913 8.036497 2.305430 7.756009 7.345661 18 C 5.242469 7.366264 1.377543 6.858407 6.548452 19 C 8.244430 10.391794 6.482177 1.162487 9.106160 20 C 5.631020 7.867925 2.461142 5.389729 6.855023 21 C 6.548324 8.799819 3.730697 4.829853 7.728882 22 C 7.271432 9.522191 4.875028 3.508347 8.344848 23 C 7.191058 9.402551 5.085691 2.591201 8.171504 24 C 6.364046 8.533925 4.248319 3.508870 7.346030 25 C 5.531437 7.727805 2.867751 4.830974 6.646626 26 C 4.017574 4.363368 4.421439 11.335008 4.647102 27 C 4.389692 4.473323 5.177427 11.500559 4.769597 28 C 5.473603 5.047019 6.526683 12.813682 5.614695 29 C 6.165279 5.500888 7.201882 13.904810 6.287140 30 C 5.906983 5.407488 6.683474 13.777983 6.194177 31 C 4.901911 4.858144 5.358667 12.559366 5.423568 32 H 2.100222 2.150303 6.357745 9.659345 1.081906 33 H 3.230202 2.148954 6.155942 12.279562 3.145742 34 H 3.254505 5.039107 1.905309 8.155649 4.395733 35 H 5.082981 6.123228 3.320565 10.940958 6.138245 36 H 6.899891 8.926165 3.349440 7.712876 8.199930 37 H 6.920610 9.125736 4.072044 5.633696 8.125453 38 H 8.104834 10.336409 5.833608 3.491000 9.147012 39 H 6.620180 8.677784 4.888202 3.492309 7.481638 40 H 5.115840 7.206666 2.520807 5.645304 6.207665 41 H 4.181400 4.545552 4.920040 10.691867 4.576082 42 H 7.112504 6.226189 8.275211 14.906219 7.111694 43 H 6.703894 6.076781 7.445129 14.691532 6.962931 44 H 3.259705 3.955400 4.079941 10.964998 4.116298 45 H 2.521038 4.186136 2.760494 9.208795 3.749572 46 H 5.635034 6.959948 2.985502 9.629246 6.663195 47 H 6.634276 7.914939 3.468628 10.540145 7.738838 48 H 6.076779 6.932281 4.175763 11.318401 6.976625 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380052 1.552339 0.000000 14 C 4.787465 2.541600 1.563880 0.000000 15 C 5.883329 3.914303 2.559923 1.532918 0.000000 16 C 5.445279 2.965572 2.518983 1.503247 2.479214 17 C 7.207046 4.782708 4.811571 3.912245 4.669235 18 C 6.669699 4.379750 4.263794 3.667443 4.342917 19 C 10.375037 8.959015 8.918545 8.913520 9.256434 20 C 7.386586 5.359571 5.275885 4.929714 5.473906 21 C 8.379804 6.405401 6.522742 6.142188 6.763152 22 C 9.259343 7.483842 7.588302 7.339743 7.878718 23 C 9.257261 7.670905 7.619830 7.537242 7.927628 24 C 8.368422 6.824710 6.587677 6.593356 6.867912 25 C 7.390736 5.626442 5.332542 5.231804 5.558177 26 C 3.299835 2.514513 1.523586 2.534754 2.994813 27 C 3.724537 3.582691 2.532715 3.619719 3.661282 28 C 4.385757 4.722857 3.806967 4.766732 4.653826 29 C 4.687428 5.082012 4.350900 5.121833 5.092988 30 C 4.351270 4.392920 3.848364 4.420313 4.634080 31 C 3.660248 3.108411 2.562013 3.123696 3.613545 32 H 3.130640 4.457050 5.211509 6.628395 7.627684 33 H 1.081162 2.855835 3.585845 4.860539 5.904527 34 H 4.398150 2.662018 1.921868 2.469772 3.061721 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125500 5.740524 5.870854 4.948533 5.668833 37 H 8.625511 6.561923 6.816791 6.309117 7.040272 38 H 10.098996 8.346853 8.551157 8.270996 8.856975 39 H 8.615623 7.279870 6.927869 7.069095 7.210635 40 H 6.837705 5.136382 4.613912 4.607225 4.787291 41 H 4.019421 3.824104 2.724671 3.859929 3.813246 42 H 5.519602 6.130019 5.434767 6.172651 6.057061 43 H 4.996358 5.073721 4.697679 5.095524 5.347242 44 H 2.718743 1.091196 2.188472 2.810005 4.220996 45 H 3.299560 1.091388 2.176342 2.732617 4.175843 46 H 6.069154 4.220270 2.783099 2.168432 1.092506 47 H 6.834492 4.706991 3.511144 2.170116 1.092910 48 H 5.863045 4.236843 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735051 6.607093 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719451 3.025695 2.501348 3.715870 1.402411 22 C 5.975349 4.403143 3.772230 2.451083 2.423368 23 C 6.322710 5.203256 4.267218 1.428714 2.798528 24 C 5.541158 4.942224 3.762452 2.451143 2.423825 25 C 4.158086 3.762412 2.485260 3.716555 1.401822 26 C 3.860722 6.240609 5.749117 10.280739 6.755626 27 C 4.868212 7.229870 6.544556 10.511699 7.359633 28 C 6.122550 8.522672 7.897233 11.845924 8.739209 29 C 6.573673 8.983933 8.545519 12.897393 9.538583 30 C 5.869205 8.214729 7.958903 12.719310 9.088073 31 C 4.527936 6.853061 6.606903 11.479758 7.760384 32 H 6.768695 7.947567 7.061815 8.905529 7.158313 33 H 5.721199 7.616169 7.214123 11.288141 8.079309 34 H 2.422900 4.170345 3.155136 7.093130 3.768220 35 H 2.118887 4.261908 4.330378 9.796729 5.699576 36 H 3.489508 1.080635 2.215256 6.603780 2.939274 37 H 4.825930 2.737524 2.728301 4.581523 2.162659 38 H 6.862923 5.066083 4.646228 2.674004 3.406727 39 H 6.183357 5.881628 4.632054 2.674491 3.407310 40 H 3.779863 4.033618 2.685886 4.591029 2.151809 41 H 4.884952 7.125616 6.264538 9.746001 6.892769 42 H 7.638021 10.050824 9.622082 13.914802 10.608963 43 H 6.515104 8.776851 8.662132 13.614710 9.866079 44 H 3.376588 5.133037 5.001306 9.872374 6.121706 45 H 2.554311 3.921069 3.532136 8.118778 4.475673 46 H 2.763849 4.791624 4.182424 8.565471 5.078069 47 H 2.689318 4.480368 4.393030 9.430288 5.579059 48 H 3.434345 5.703679 5.399191 10.233750 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410247 1.402047 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029863 9.070006 9.021704 7.912341 6.702377 27 C 8.693046 9.599579 9.351458 8.128477 7.044638 28 C 10.075803 10.982471 10.709932 9.465114 8.405885 29 C 10.838915 11.845232 11.698923 10.508751 9.368169 30 C 10.323024 11.429374 11.445988 10.350487 9.120778 31 C 8.969702 10.099970 10.178107 9.135041 7.873451 32 H 7.941634 8.390506 8.112777 7.341014 6.832561 33 H 9.098870 10.063547 10.119927 9.215059 8.157179 34 H 5.100718 5.995102 5.839871 4.721986 3.527749 35 H 6.800807 8.069982 8.397399 7.540821 6.166300 36 H 2.928271 4.248906 5.272159 5.287116 4.290838 37 H 1.085020 2.132638 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243801 9.035680 8.656314 7.381264 6.398753 42 H 11.916195 12.911458 12.736225 11.525472 10.406894 43 H 11.054688 12.213240 12.312802 11.263142 10.000793 44 H 7.088548 8.245631 8.554964 7.776856 6.541014 45 H 5.419337 6.517969 6.812222 6.091241 4.901655 46 H 6.433144 7.420160 7.299489 6.144467 4.914613 47 H 6.774065 7.930452 8.086531 7.124223 5.812754 48 H 7.825946 8.928223 8.927641 7.816067 6.534599 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616428 5.599639 6.417032 7.180031 7.193873 33 H 3.148694 3.672815 4.081425 4.071317 3.593889 34 H 3.193309 3.609424 4.993908 5.875521 5.631614 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294807 8.306130 9.593837 10.024558 9.210677 37 H 8.335406 9.139835 10.509641 11.159146 10.518798 38 H 10.049434 10.624582 12.009690 12.843079 12.381113 39 H 8.133764 8.164779 9.446998 10.583090 10.566897 40 H 5.881122 6.106762 7.445537 8.456875 8.301501 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986489 4.051485 45 H 3.459966 4.486536 5.711444 6.135411 5.431569 46 H 3.321363 3.651427 4.732401 5.437922 5.220937 47 H 4.003987 4.723030 5.635114 5.956176 5.402025 48 H 2.662832 3.187473 3.923726 4.232043 3.844448 31 32 33 34 35 31 C 0.000000 32 H 6.461405 0.000000 33 H 3.094381 4.161931 0.000000 34 H 4.431121 5.027100 4.973596 0.000000 35 H 2.829546 7.117576 4.765978 3.474296 0.000000 36 H 7.850985 8.752863 8.539082 5.212963 5.205184 37 H 9.142037 8.404870 9.278424 5.630784 6.814918 38 H 11.035637 9.150840 10.906279 7.019746 8.938909 39 H 9.428976 7.387099 9.488282 5.009997 8.078551 40 H 7.113606 6.460392 7.566452 2.739773 5.624296 41 H 3.368901 5.262068 4.237029 3.170740 4.520414 42 H 3.389606 7.959847 4.838288 6.929722 6.060565 43 H 2.135761 7.983225 4.096214 6.552579 4.572750 44 H 2.806687 5.154058 2.676428 3.641915 2.556708 45 H 4.104505 4.599342 3.786186 2.555169 3.024885 46 H 4.246016 7.406214 6.245675 2.639176 3.062187 47 H 4.424280 8.587439 6.821966 3.870538 2.512196 48 H 3.062404 7.870336 5.725496 3.736736 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305399 0.000000 38 H 4.707894 2.456625 0.000000 39 H 6.301692 4.959123 4.305557 0.000000 40 H 4.763526 4.299983 4.958065 2.472565 0.000000 41 H 8.202635 8.801445 10.082450 7.315634 5.415738 42 H 11.087561 12.242272 13.914612 11.558282 9.475439 43 H 9.723638 11.167282 13.133758 11.531761 9.223239 44 H 6.023683 7.103633 9.054969 8.290230 6.096483 45 H 4.826192 5.526037 7.338664 6.660554 4.587145 46 H 5.803030 6.868170 8.444823 6.372302 4.036977 47 H 5.371075 6.958180 8.858588 7.544221 5.157746 48 H 6.700415 8.105691 9.917315 8.081545 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986479 4.529722 0.000000 45 H 4.562574 7.194422 6.082956 1.772368 0.000000 46 H 3.490503 6.393062 6.056203 4.762105 4.404147 47 H 4.891491 6.870115 5.981902 4.903617 4.822734 48 H 3.550660 5.128917 4.541794 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562479952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000035 -0.000008 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3116 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 949. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 724. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 0.000000623 0.000000222 2 9 0.000000333 0.000001075 0.000000647 3 9 -0.000000347 0.000000481 -0.000000078 4 8 -0.000000096 0.000000002 -0.000000305 5 7 0.000000672 0.000000024 0.000000192 6 7 0.000000829 -0.000000586 0.000000507 7 7 0.000000719 -0.000000481 0.000000386 8 7 -0.000000310 0.000000083 -0.000000114 9 7 -0.000000446 -0.000002063 -0.000001137 10 6 0.000000848 -0.000000861 0.000000317 11 6 0.000000867 0.000000076 0.000000610 12 6 0.000000463 -0.000000008 0.000000344 13 6 0.000000109 0.000000452 0.000000142 14 6 -0.000000145 0.000000572 0.000000166 15 6 -0.000000551 0.000000774 -0.000000059 16 6 -0.000000054 0.000000403 -0.000000023 17 6 0.000000004 0.000000246 -0.000000047 18 6 -0.000000121 -0.000000258 0.000000065 19 6 -0.000000432 -0.000001726 -0.000000996 20 6 -0.000000209 -0.000000497 -0.000000326 21 6 -0.000000075 -0.000000709 -0.000000493 22 6 0.000000006 -0.000001140 -0.000000596 23 6 -0.000000417 -0.000001284 -0.000000733 24 6 -0.000000521 -0.000001147 -0.000000763 25 6 -0.000000393 -0.000000768 -0.000000484 26 6 0.000000030 0.000000551 0.000000234 27 6 -0.000000123 0.000000412 0.000000011 28 6 -0.000000221 0.000000590 0.000000206 29 6 -0.000000013 0.000000999 0.000000326 30 6 0.000000145 0.000001131 0.000000504 31 6 0.000000084 0.000000941 0.000000508 32 1 0.000000938 -0.000001051 0.000000230 33 1 0.000000887 0.000000207 0.000000757 34 1 -0.000000232 -0.000000163 0.000000033 35 1 -0.000000014 0.000000927 0.000000342 36 1 0.000000020 0.000000146 0.000000083 37 1 0.000000062 -0.000000520 -0.000000168 38 1 -0.000000030 -0.000001238 -0.000000539 39 1 -0.000000615 -0.000001333 -0.000000916 40 1 -0.000000508 -0.000000636 -0.000000599 41 1 -0.000000286 0.000000148 -0.000000148 42 1 -0.000000065 0.000001129 0.000000410 43 1 0.000000229 0.000001417 0.000000735 44 1 0.000000603 0.000000453 0.000000545 45 1 0.000000479 0.000000058 0.000000410 46 1 -0.000000722 0.000000556 -0.000000291 47 1 -0.000000723 0.000000989 -0.000000105 48 1 -0.000000598 0.000001005 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000056 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 86 DE= 3.96D-11 DEPred=-2.08D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00294 0.00323 0.00411 0.00603 Eigenvalues --- 0.00806 0.00961 0.01140 0.01408 0.01637 Eigenvalues --- 0.01806 0.01925 0.02046 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02180 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02249 0.02262 0.02274 0.02297 0.02421 Eigenvalues --- 0.02497 0.02520 0.03255 0.04662 0.04683 Eigenvalues --- 0.04953 0.05153 0.05470 0.05555 0.05596 Eigenvalues --- 0.05819 0.05972 0.06756 0.06912 0.07302 Eigenvalues --- 0.07453 0.08572 0.08617 0.09841 0.12771 Eigenvalues --- 0.15082 0.15597 0.15780 0.15834 0.15961 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16017 0.16085 0.16183 0.16851 0.18318 Eigenvalues --- 0.19034 0.19407 0.20894 0.22028 0.22160 Eigenvalues --- 0.22378 0.22959 0.23277 0.23400 0.23995 Eigenvalues --- 0.24342 0.24553 0.24806 0.24948 0.25006 Eigenvalues --- 0.25149 0.25313 0.25817 0.26116 0.26976 Eigenvalues --- 0.27804 0.29568 0.29828 0.30704 0.31495 Eigenvalues --- 0.32900 0.33680 0.34456 0.34506 0.34553 Eigenvalues --- 0.34660 0.34698 0.34819 0.35336 0.35420 Eigenvalues --- 0.35426 0.35469 0.35493 0.35495 0.35663 Eigenvalues --- 0.35796 0.35970 0.36033 0.36614 0.36969 Eigenvalues --- 0.40288 0.40436 0.41112 0.42016 0.42454 Eigenvalues --- 0.43017 0.44546 0.45516 0.46053 0.46736 Eigenvalues --- 0.46856 0.46966 0.47572 0.47771 0.48085 Eigenvalues --- 0.48332 0.49069 0.49355 0.51082 0.51844 Eigenvalues --- 0.52594 0.54026 0.54388 0.56543 0.59644 Eigenvalues --- 0.63313 0.68267 1.26546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.94383392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77514685D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91704 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D11 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-0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000037 0.000004 NO Predicted change in Energy=-2.422321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976750 6.695597 2 9 0 -1.994331 10.815296 2.800161 3 9 0 2.387438 9.359508 -0.035673 4 8 0 1.081010 8.426307 4.480074 5 7 0 1.111717 11.204394 5.090343 6 7 0 2.122926 10.931873 5.939915 7 7 0 2.690427 12.624095 4.552356 8 7 0 -0.489787 7.380846 6.490490 9 7 0 3.765616 4.212181 11.970150 10 6 0 3.042696 11.808003 5.577966 11 6 0 1.467056 12.210285 4.272052 12 6 0 -0.110324 10.433972 5.116349 13 6 0 -0.055211 9.193689 4.184461 14 6 0 -1.352946 8.342990 4.379184 15 6 0 -1.366345 7.119116 3.456258 16 6 0 -1.476123 7.894296 5.808608 17 6 0 -2.183971 7.277373 8.050631 18 6 0 -0.864728 7.031732 7.769225 19 6 0 2.980439 4.692232 11.259923 20 6 0 0.122833 6.437033 8.679356 21 6 0 -0.115407 6.360101 10.059240 22 6 0 0.815457 5.786425 10.908637 23 6 0 2.015154 5.281923 10.387161 24 6 0 2.268650 5.359953 9.011455 25 6 0 1.327994 5.932994 8.170794 26 6 0 0.069229 9.646552 2.735066 27 6 0 1.185629 9.289129 1.978593 28 6 0 1.300305 9.719493 0.666066 29 6 0 0.336652 10.505363 0.054535 30 6 0 -0.781839 10.868903 0.796899 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000348 11.863031 6.078361 33 1 0 0.811831 12.606955 3.509003 34 1 0 0.897435 7.979328 5.329611 35 1 0 -2.211481 8.977549 4.142627 36 1 0 -2.733962 7.070049 8.957438 37 1 0 -1.029288 6.766745 10.479634 38 1 0 0.623728 5.733887 11.974879 39 1 0 3.197001 4.969297 8.608653 40 1 0 1.518818 5.987081 7.104857 41 1 0 1.958423 8.674990 2.423761 42 1 0 0.460290 10.822974 -0.974645 43 1 0 -1.568517 11.481843 0.371005 44 1 0 -0.941634 11.084346 4.839497 45 1 0 -0.251105 10.109702 6.148898 46 1 0 -0.485585 6.498865 3.638246 47 1 0 -2.260921 6.517501 3.635828 48 1 0 -1.365832 7.427484 2.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916603 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441513 3.878642 5.595275 2.844493 0.000000 6 N 5.931754 5.179136 6.184654 3.081328 1.348549 7 N 7.626893 5.318731 5.639090 4.496318 2.190275 8 N 2.553697 5.260953 7.401644 2.757202 4.375471 9 N 9.342770 12.683329 13.135225 9.003733 10.161987 10 C 7.212073 5.837235 6.159337 4.060720 2.081057 11 C 6.590528 4.011690 5.246954 3.809303 1.344500 12 C 4.083905 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842909 15 C 3.712539 3.806123 5.594982 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334058 9.519526 4.972829 5.919997 18 C 2.540625 6.346886 8.769923 4.068077 5.337963 19 C 8.183118 11.567533 12.236241 7.969787 9.163192 20 C 3.979654 7.629974 9.466838 4.744395 6.048689 21 C 4.695208 8.722003 10.824414 6.068583 7.047194 22 C 6.069209 9.946448 11.619637 6.954560 7.955796 23 C 6.759192 10.210619 11.198247 6.756733 7.996758 24 C 6.292589 9.301288 9.892476 5.598788 7.132398 25 C 4.977815 7.982382 8.955977 4.460832 6.109305 26 C 5.260945 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670624 29 C 7.835508 3.614970 2.350925 4.945902 5.142834 30 C 6.922658 2.342237 3.607737 4.796067 4.704442 31 C 5.602346 1.352646 4.066184 3.684650 3.674669 32 H 7.999578 6.912345 6.800773 4.784154 3.123167 33 H 6.771547 3.403975 5.058970 4.300378 2.134888 34 H 4.096396 4.775264 5.736835 0.977344 3.241021 35 H 2.843640 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244721 10.599358 6.036574 6.843718 37 H 4.419060 8.734780 11.356413 6.572840 7.302129 38 H 6.765843 10.809736 12.669221 7.976862 8.806896 39 H 7.118190 9.739826 9.729013 5.785628 7.456765 40 H 4.922033 7.360997 7.944490 3.609845 5.607526 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869204 4.502709 2.595631 5.990265 6.111786 43 H 7.364435 2.554682 4.507690 5.765478 5.434407 44 H 4.146594 2.310725 6.150209 3.359381 2.072097 45 H 3.494406 3.840669 6.765620 2.719066 2.043569 46 H 4.204349 4.648686 5.471309 2.622580 5.177061 47 H 3.462168 4.386394 6.569944 3.940151 5.954601 48 H 4.608857 3.467872 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442882 6.431313 0.000000 9 N 9.176951 11.266765 7.627291 0.000000 10 C 1.320828 1.357194 5.736798 9.953851 0.000000 11 C 2.201424 1.321532 5.663407 11.336391 2.085638 12 C 2.431784 3.599852 3.369545 10.035347 3.470243 13 C 3.293506 4.409258 2.965304 10.001555 4.286434 14 C 4.606505 5.891241 2.475556 10.044203 5.724077 15 C 5.734168 6.925578 3.169136 10.357300 6.776943 16 C 4.711398 6.427232 1.304397 8.888105 5.982477 17 C 6.029914 8.036487 2.305430 7.756006 7.345661 18 C 5.242476 7.366268 1.377543 6.858405 6.548461 19 C 8.244449 10.391824 6.482176 1.162487 9.106191 20 C 5.631030 7.867935 2.461142 5.389728 6.855037 21 C 6.548288 8.799778 3.730691 4.829853 7.728846 22 C 7.271403 9.522161 4.875024 3.508347 8.344821 23 C 7.191074 9.402575 5.085690 2.591201 8.171530 24 C 6.364109 8.534004 4.248323 3.508869 7.346111 25 C 5.531503 7.727881 2.867756 4.830973 6.646705 26 C 4.017559 4.363368 4.421440 11.335010 4.647091 27 C 4.389670 4.473329 5.177430 11.500563 4.769582 28 C 5.473578 5.047019 6.526685 12.813686 5.614674 29 C 6.165256 5.500880 7.201884 13.904813 6.287117 30 C 5.906965 5.407475 6.683474 13.777984 6.194157 31 C 4.901897 4.858134 5.358667 12.559366 5.423553 32 H 2.100222 2.150303 6.357762 9.659388 1.081906 33 H 3.230202 2.148954 6.155948 12.279580 3.145742 34 H 3.254508 5.039128 1.905310 8.155650 4.395746 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899891 8.926151 3.349440 7.712870 8.199928 37 H 6.920535 9.125648 4.072033 5.633697 8.125373 38 H 8.104779 10.336347 5.833602 3.491000 9.146955 39 H 6.620280 8.677908 4.888209 3.492308 7.481762 40 H 5.115955 7.206794 2.520818 5.645304 6.207795 41 H 4.181378 4.545567 4.920043 10.691873 4.576071 42 H 7.112479 6.226178 8.275212 14.906223 7.111668 43 H 6.703878 6.076762 7.445128 14.691532 6.962909 44 H 3.259708 3.955395 4.079933 10.964993 4.116297 45 H 2.521045 4.186135 2.760491 9.208789 3.749575 46 H 5.635030 6.959963 2.985499 9.629240 6.663199 47 H 6.634275 7.914945 3.468627 10.540141 7.738841 48 H 6.076770 6.932286 4.175760 11.318396 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883339 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207029 4.782692 4.811565 3.912246 4.669243 18 C 6.669696 4.379740 4.263791 3.667442 4.342919 19 C 10.375056 8.959012 8.918545 8.913519 9.256430 20 C 7.386589 5.359562 5.275882 4.929713 5.473906 21 C 8.379760 6.405359 6.522719 6.142181 6.763159 22 C 9.259309 7.483807 7.588284 7.339737 7.878723 23 C 9.257276 7.670901 7.619830 7.537241 7.927625 24 C 8.368485 6.824737 6.587696 6.593360 6.867901 25 C 7.390799 5.626473 5.332564 5.231809 5.558166 26 C 3.299844 2.514513 1.523586 2.534754 2.994816 27 C 3.724554 3.582690 2.532715 3.619721 3.661287 28 C 4.385771 4.722856 3.806967 4.766733 4.653832 29 C 4.687432 5.082012 4.350900 5.121834 5.092993 30 C 4.351266 4.392920 3.848365 4.420314 4.634085 31 C 3.660245 3.108411 2.562013 3.123695 3.613548 32 H 3.130640 4.457050 5.211506 6.628397 7.627683 33 H 1.081162 2.855833 3.585860 4.860543 5.904542 34 H 4.398169 2.662018 1.921868 2.469772 3.061718 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125479 5.740507 5.870849 4.948534 5.668842 37 H 8.625423 6.561851 6.816751 6.309104 7.040284 38 H 10.098934 8.346800 8.551129 8.270988 8.856984 39 H 8.615725 7.279922 6.927903 7.069103 7.210619 40 H 6.837815 5.136449 4.613958 4.607236 4.787269 41 H 4.019444 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434767 6.172652 6.057067 43 H 4.996348 5.073721 4.697679 5.095524 5.347246 44 H 2.718735 1.091196 2.188471 2.810000 4.220992 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069170 4.220269 2.783100 2.168432 1.092506 47 H 6.834499 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025699 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280740 6.755625 27 C 4.868213 7.229869 6.544557 10.511702 7.359634 28 C 6.122551 8.522672 7.897234 11.845928 8.739211 29 C 6.573673 8.983931 8.545518 12.897396 9.538583 30 C 5.869204 8.214725 7.958900 12.719311 9.088071 31 C 4.527934 6.853055 6.606899 11.479758 7.760381 32 H 6.768704 7.947573 7.061829 8.905569 7.158334 33 H 5.721195 7.616145 7.214115 11.288156 8.079307 34 H 2.422901 4.170343 3.155135 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825922 2.737534 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881621 4.632053 2.674491 3.407310 40 H 3.779868 4.033608 2.685884 4.591029 2.151809 41 H 4.884954 7.125618 6.264540 9.746006 6.892772 42 H 7.638022 10.050822 9.622082 13.914805 10.608963 43 H 6.515102 8.776845 8.662128 13.614710 9.866076 44 H 3.376577 5.133013 5.001290 9.872368 6.121692 45 H 2.554308 3.921052 3.532123 8.118771 4.475662 46 H 2.763849 4.791631 4.182426 8.565466 5.078069 47 H 2.689320 4.480381 4.393035 9.430285 5.579062 48 H 3.434345 5.703685 5.399192 10.233746 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029842 9.069988 9.021705 7.912360 6.702398 27 C 8.693028 9.599565 9.351460 8.128500 7.044662 28 C 10.075786 10.982457 10.709935 9.465136 8.405908 29 C 10.838896 11.845217 11.698925 10.508772 9.368190 30 C 10.323003 11.429356 11.445988 10.350505 9.120797 31 C 8.969680 10.099952 10.178106 9.135058 7.873470 32 H 7.941603 8.390484 8.112812 7.341106 6.832648 33 H 9.098822 10.063510 10.119937 9.215115 8.157235 34 H 5.100699 5.995087 5.839871 4.722005 3.527774 35 H 6.800799 8.069976 8.397398 7.540827 6.166306 36 H 2.928281 4.248911 5.272154 5.287104 4.290826 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243786 9.035668 8.656318 7.381288 6.398778 42 H 11.916177 12.911443 12.736227 11.525492 10.406915 43 H 11.054666 12.213222 12.312801 11.263159 10.000810 44 H 7.088501 8.245592 8.554956 7.776878 6.541038 45 H 5.419289 6.517929 6.812213 6.091266 4.901684 46 H 6.433152 7.420166 7.299485 6.144453 4.914598 47 H 6.774084 7.930467 8.086529 7.124205 5.812734 48 H 7.825950 8.928225 8.927637 7.816058 6.534590 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616413 5.599617 6.417003 7.180001 7.193848 33 H 3.148718 3.672853 4.081462 4.071343 3.593900 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335368 9.139802 10.509607 11.159111 10.518760 38 H 10.049406 10.624557 12.009666 12.843053 12.381085 39 H 8.133799 8.164818 9.447036 10.583126 10.566930 40 H 5.881165 6.106808 7.445580 8.456916 8.301538 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321368 3.651435 4.732410 5.437930 5.220944 47 H 4.003989 4.723035 5.635119 5.956181 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461387 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027111 4.973618 0.000000 35 H 2.829544 7.117576 4.765971 3.474297 0.000000 36 H 7.850979 8.752867 8.539053 5.212961 5.205185 37 H 9.141997 8.404794 9.278334 5.630751 6.814903 38 H 11.035608 9.150786 10.906214 7.019723 8.938900 39 H 9.429008 7.387239 9.488376 5.010030 8.078561 40 H 7.113644 6.460531 7.566553 2.739828 5.624308 41 H 3.368901 5.262049 4.237072 3.170741 4.520414 42 H 3.389606 7.959813 4.838313 6.929723 6.060563 43 H 2.135761 7.983199 4.096213 6.552579 4.572747 44 H 2.806689 5.154059 2.676415 3.641912 2.556703 45 H 4.104507 4.599347 3.786179 2.555166 3.024891 46 H 4.246021 7.406215 6.245699 2.639172 3.062187 47 H 4.424281 8.587441 6.821975 3.870536 2.512196 48 H 3.062409 7.870329 5.725514 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305426 0.000000 38 H 4.707904 2.456627 0.000000 39 H 6.301677 4.959124 4.305556 0.000000 40 H 4.763509 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801415 10.082428 7.315676 5.415787 42 H 11.087559 12.242237 13.914586 11.558318 9.475478 43 H 9.723631 11.167242 13.133728 11.531793 9.223274 44 H 6.023657 7.103556 9.054912 8.290275 6.096539 45 H 4.826175 5.525958 7.338607 6.660600 4.587209 46 H 5.803038 6.868185 8.444834 6.372280 4.036947 47 H 5.371090 6.958213 8.858613 7.544191 5.157706 48 H 6.700423 8.105698 9.917321 8.081532 5.697117 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082958 1.772368 0.000000 46 H 3.490511 6.393072 6.056209 4.762102 4.404145 47 H 4.891495 6.870120 5.981905 4.903612 4.822736 48 H 3.550661 5.128923 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561124267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000038 0.000009 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3157 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2788 366. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000059 0.000000583 0.000000324 2 9 0.000000334 0.000001071 0.000000636 3 9 -0.000000323 0.000000448 -0.000000071 4 8 -0.000000065 -0.000000054 -0.000000099 5 7 0.000000517 -0.000000265 0.000000520 6 7 0.000000614 -0.000000469 0.000000212 7 7 0.000001204 -0.000000461 0.000000611 8 7 -0.000000080 -0.000000006 -0.000000226 9 7 -0.000000468 -0.000002053 -0.000001157 10 6 0.000000849 -0.000000618 0.000000194 11 6 0.000000832 -0.000000170 0.000000574 12 6 0.000000505 0.000000226 0.000000359 13 6 -0.000000007 0.000000389 0.000000156 14 6 -0.000000199 0.000000536 0.000000113 15 6 -0.000000582 0.000000866 -0.000000060 16 6 -0.000000214 0.000000456 0.000000147 17 6 -0.000000157 0.000000210 0.000000017 18 6 -0.000000180 -0.000000043 -0.000000155 19 6 -0.000000344 -0.000001750 -0.000000914 20 6 -0.000000185 -0.000000552 -0.000000409 21 6 -0.000000120 -0.000000706 -0.000000293 22 6 -0.000000226 -0.000001110 -0.000000515 23 6 -0.000000279 -0.000001363 -0.000000747 24 6 -0.000000408 -0.000001127 -0.000000783 25 6 -0.000000418 -0.000000707 -0.000000631 26 6 0.000000006 0.000000551 0.000000240 27 6 -0.000000149 0.000000391 0.000000065 28 6 -0.000000237 0.000000667 0.000000086 29 6 -0.000000024 0.000000954 0.000000371 30 6 0.000000132 0.000001121 0.000000575 31 6 0.000000116 0.000000960 0.000000444 32 1 0.000000897 -0.000001068 0.000000216 33 1 0.000000811 0.000000274 0.000000633 34 1 -0.000000125 -0.000000152 -0.000000126 35 1 -0.000000015 0.000000897 0.000000349 36 1 -0.000000037 0.000000161 0.000000025 37 1 0.000000067 -0.000000588 -0.000000175 38 1 -0.000000064 -0.000001264 -0.000000530 39 1 -0.000000584 -0.000001300 -0.000000948 40 1 -0.000000467 -0.000000593 -0.000000574 41 1 -0.000000271 0.000000118 -0.000000124 42 1 -0.000000072 0.000001133 0.000000408 43 1 0.000000247 0.000001412 0.000000725 44 1 0.000000604 0.000000448 0.000000629 45 1 0.000000488 0.000000019 0.000000326 46 1 -0.000000695 0.000000540 -0.000000277 47 1 -0.000000694 0.000001005 -0.000000101 48 1 -0.000000595 0.000000987 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000041 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 87 DE= -2.05D-11 DEPred=-2.42D-11 R= 8.45D-01 Trust test= 8.45D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00298 0.00323 0.00414 0.00615 Eigenvalues --- 0.00801 0.00957 0.01134 0.01412 0.01637 Eigenvalues --- 0.01807 0.01925 0.02045 0.02077 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02249 0.02262 0.02274 0.02298 0.02419 Eigenvalues --- 0.02497 0.02519 0.03253 0.04659 0.04684 Eigenvalues --- 0.04926 0.05149 0.05471 0.05556 0.05595 Eigenvalues --- 0.05804 0.05960 0.06757 0.06908 0.07293 Eigenvalues --- 0.07458 0.08559 0.08618 0.09831 0.12776 Eigenvalues --- 0.15119 0.15599 0.15771 0.15828 0.15960 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16085 0.16184 0.16873 0.18267 Eigenvalues --- 0.19014 0.19404 0.20887 0.22018 0.22090 Eigenvalues --- 0.22362 0.22956 0.23267 0.23391 0.24000 Eigenvalues --- 0.24336 0.24568 0.24807 0.24949 0.25003 Eigenvalues --- 0.25149 0.25315 0.25819 0.26100 0.27008 Eigenvalues --- 0.27811 0.29570 0.29840 0.30726 0.31503 Eigenvalues --- 0.32906 0.33686 0.34453 0.34506 0.34550 Eigenvalues --- 0.34650 0.34690 0.34819 0.35336 0.35420 Eigenvalues --- 0.35426 0.35470 0.35493 0.35495 0.35663 Eigenvalues --- 0.35793 0.35970 0.36043 0.36618 0.36967 Eigenvalues --- 0.40275 0.40434 0.41117 0.42019 0.42452 Eigenvalues --- 0.43016 0.44552 0.45517 0.45984 0.46735 Eigenvalues --- 0.46853 0.46967 0.47576 0.47762 0.48086 Eigenvalues --- 0.48330 0.49080 0.49339 0.51082 0.51806 Eigenvalues --- 0.52549 0.54023 0.54370 0.56557 0.59631 Eigenvalues --- 0.63361 0.68251 1.26538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.96884644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74562417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 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 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.230935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976749 6.695599 2 9 0 -1.994332 10.815303 2.800161 3 9 0 2.387428 9.359493 -0.035677 4 8 0 1.081005 8.426310 4.480075 5 7 0 1.111725 11.204391 5.090343 6 7 0 2.122924 10.931872 5.939927 7 7 0 2.690454 12.624069 4.552350 8 7 0 -0.489789 7.380854 6.490494 9 7 0 3.765625 4.212194 11.970148 10 6 0 3.042705 11.807988 5.577975 11 6 0 1.467081 12.210266 4.272041 12 6 0 -0.110322 10.433979 5.116346 13 6 0 -0.055214 9.193693 4.184461 14 6 0 -1.352950 8.342997 4.379188 15 6 0 -1.366356 7.119124 3.456261 16 6 0 -1.476126 7.894303 5.808612 17 6 0 -2.183975 7.277370 8.050632 18 6 0 -0.864730 7.031734 7.769227 19 6 0 2.980446 4.692242 11.259922 20 6 0 0.122832 6.437036 8.679357 21 6 0 -0.115426 6.360060 10.059235 22 6 0 0.815439 5.786386 10.908631 23 6 0 2.015158 5.281930 10.387160 24 6 0 2.268672 5.360003 9.011461 25 6 0 1.328014 5.933041 8.170800 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185622 9.289123 1.978591 28 6 0 1.300297 9.719483 0.666063 29 6 0 0.336646 10.505355 0.054531 30 6 0 -0.781842 10.868902 0.796896 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000353 11.863013 6.078379 33 1 0 0.811868 12.606933 3.508980 34 1 0 0.897432 7.979332 5.329612 35 1 0 -2.211485 8.977559 4.142633 36 1 0 -2.733967 7.070043 8.957437 37 1 0 -1.029326 6.766666 10.479627 38 1 0 0.623695 5.733814 11.974869 39 1 0 3.197040 4.969383 8.608661 40 1 0 1.518853 5.987161 7.104867 41 1 0 1.958415 8.674982 2.423760 42 1 0 0.460283 10.822963 -0.974650 43 1 0 -1.568519 11.481842 0.371002 44 1 0 -0.941628 11.084357 4.839493 45 1 0 -0.251108 10.109711 6.148896 46 1 0 -0.485596 6.498871 3.638248 47 1 0 -2.260931 6.517510 3.635835 48 1 0 -1.365845 7.427491 2.407928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916611 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792659 0.000000 5 N 5.441522 3.878648 5.595279 2.844487 0.000000 6 N 5.931754 5.179142 6.184673 3.081332 1.348549 7 N 7.626903 5.318743 5.639085 4.496302 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375466 9 N 9.342771 12.683329 13.135218 9.003730 10.161975 10 C 7.212075 5.837244 6.159351 4.060714 2.081057 11 C 6.590542 4.011700 5.246940 3.809286 1.344501 12 C 4.083916 3.009920 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874923 2.437470 3.842908 15 C 3.712533 3.806121 5.594978 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262578 17 C 1.713029 6.334065 9.519525 4.972830 5.920004 18 C 2.540625 6.346890 8.769921 4.068077 5.337964 19 C 8.183119 11.567534 12.236235 7.969784 9.163182 20 C 3.979654 7.629977 9.466835 4.744395 6.048687 21 C 4.695207 8.722020 10.824423 6.068597 7.047222 22 C 6.069208 9.946462 11.619644 6.954571 7.955818 23 C 6.759193 10.210621 11.198242 6.756731 7.996750 24 C 6.292591 9.301277 9.892458 5.598772 7.132360 25 C 4.977817 7.982370 8.955959 4.460814 6.109266 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648171 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142839 30 C 6.922662 2.342237 3.607737 4.796067 4.704448 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999577 6.912355 6.800795 4.784151 3.123167 33 H 6.771568 3.403986 5.058938 4.300357 2.134888 34 H 4.096397 4.775264 5.736833 0.977344 3.241015 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244728 10.599357 6.036576 6.843727 37 H 4.419059 8.734810 11.356433 6.572864 7.302184 38 H 6.765841 10.809758 12.669235 7.976880 8.806934 39 H 7.118193 9.739805 9.728983 5.785600 7.456704 40 H 4.922037 7.360973 7.944458 3.609805 5.607455 41 H 6.555247 4.510749 2.588713 2.249470 3.771665 42 H 8.869206 4.502709 2.595632 5.990264 6.111792 43 H 7.364440 2.554682 4.507690 5.765478 5.434414 44 H 4.146612 2.310725 6.150207 3.359381 2.072098 45 H 3.494414 3.840666 6.765621 2.719068 2.043568 46 H 4.204343 4.648683 5.471302 2.622581 5.177058 47 H 3.462159 4.386394 6.569940 3.940152 5.954599 48 H 4.608852 3.467868 4.877591 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442873 6.431302 0.000000 9 N 9.176933 11.266737 7.627292 0.000000 10 C 1.320828 1.357194 5.736787 9.953822 0.000000 11 C 2.201424 1.321532 5.663400 11.336372 2.085638 12 C 2.431783 3.599852 3.369547 10.035346 3.470243 13 C 3.293510 4.409253 2.965304 10.001553 4.286435 14 C 4.606504 5.891238 2.475556 10.044204 5.724076 15 C 5.734171 6.925571 3.169138 10.357304 6.776941 16 C 4.711394 6.427229 1.304398 8.888105 5.982471 17 C 6.029912 8.036494 2.305430 7.756008 7.345660 18 C 5.242470 7.366264 1.377543 6.858406 6.548453 19 C 8.244432 10.391799 6.482176 1.162487 9.106164 20 C 5.631021 7.867926 2.461142 5.389729 6.855025 21 C 6.548311 8.799804 3.730695 4.829853 7.728868 22 C 7.271421 9.522179 4.875027 3.508347 8.344836 23 C 7.191059 9.402554 5.085691 2.591201 8.171508 24 C 6.364062 8.533945 4.248320 3.508870 7.346050 25 C 5.531454 7.727825 2.867752 4.830974 6.646646 26 C 4.017570 4.363368 4.421439 11.335007 4.647099 27 C 4.389686 4.473323 5.177428 11.500558 4.769592 28 C 5.473595 5.047017 6.526683 12.813681 5.614688 29 C 6.165273 5.500885 7.201883 13.904809 6.287133 30 C 5.906979 5.407485 6.683474 13.777982 6.194172 31 C 4.901907 4.858141 5.358667 12.559365 5.423564 32 H 2.100222 2.150303 6.357748 9.659352 1.081906 33 H 3.230202 2.148954 6.155943 12.279564 3.145742 34 H 3.254506 5.039112 1.905309 8.155648 4.395735 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899890 8.926160 3.349440 7.712875 8.199929 37 H 6.920585 9.125708 4.072041 5.633696 8.125427 38 H 8.104815 10.336387 5.833606 3.491000 9.146991 39 H 6.620207 8.677817 4.888204 3.492309 7.481671 40 H 5.115873 7.206701 2.520810 5.645304 6.207701 41 H 4.181393 4.545555 4.920040 10.691867 4.576078 42 H 7.112497 6.226185 8.275211 14.906219 7.111686 43 H 6.703890 6.076776 7.445128 14.691530 6.962925 44 H 3.259706 3.955399 4.079938 10.964995 4.116298 45 H 2.521040 4.186136 2.760493 9.208791 3.749573 46 H 5.635033 6.959952 2.985501 9.629244 6.663195 47 H 6.634276 7.914940 3.468628 10.540144 7.738839 48 H 6.076776 6.932282 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563880 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207041 4.782703 4.811569 3.912245 4.669238 18 C 6.669697 4.379746 4.263793 3.667443 4.342918 19 C 10.375039 8.959012 8.918544 8.913519 9.256433 20 C 7.386585 5.359567 5.275884 4.929714 5.473906 21 C 8.379789 6.405388 6.522735 6.142185 6.763155 22 C 9.259331 7.483830 7.588296 7.339741 7.878720 23 C 9.257263 7.670903 7.619829 7.537242 7.927627 24 C 8.368438 6.824717 6.587681 6.593357 6.867909 25 C 7.390753 5.626450 5.332548 5.231805 5.558174 26 C 3.299837 2.514513 1.523586 2.534754 2.994814 27 C 3.724541 3.582691 2.532715 3.619720 3.661284 28 C 4.385760 4.722856 3.806967 4.766732 4.653828 29 C 4.687429 5.082012 4.350900 5.121834 5.092990 30 C 4.351269 4.392920 3.848364 4.420314 4.634081 31 C 3.660247 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855835 3.585849 4.860540 5.904531 34 H 4.398154 2.662018 1.921868 2.469773 3.061721 35 H 4.898876 2.735719 2.167480 1.093485 2.153864 36 H 8.125493 5.740519 5.870852 4.948533 5.668836 37 H 8.625484 6.561900 6.816779 6.309114 7.040276 38 H 10.098975 8.346836 8.551148 8.270994 8.856978 39 H 8.615650 7.279884 6.927878 7.069097 7.210630 40 H 6.837736 5.136401 4.613925 4.607228 4.787285 41 H 4.019426 3.824103 2.724671 3.859929 3.813247 42 H 5.519603 6.130019 5.434766 6.172652 6.057063 43 H 4.996356 5.073721 4.697679 5.095524 5.347243 44 H 2.718741 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175844 46 H 6.069158 4.220270 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025696 2.501347 3.715870 1.402411 22 C 5.975348 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240608 5.749116 10.280738 6.755625 27 C 4.868212 7.229870 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897393 9.538583 30 C 5.869205 8.214728 7.958902 12.719309 9.088072 31 C 4.527935 6.853059 6.606902 11.479757 7.760383 32 H 6.768697 7.947567 7.061817 8.905535 7.158316 33 H 5.721198 7.616162 7.214120 11.288142 8.079307 34 H 2.422901 4.170344 3.155135 7.093129 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825928 2.737527 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632054 2.674491 3.407310 40 H 3.779864 4.033615 2.685885 4.591029 2.151809 41 H 4.884952 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776849 8.662131 13.614709 9.866078 44 H 3.376585 5.133030 5.001301 9.872371 6.121702 45 H 2.554310 3.921063 3.532131 8.118774 4.475669 46 H 2.763849 4.791627 4.182425 8.565470 5.078070 47 H 2.689319 4.480372 4.393032 9.430288 5.579060 48 H 3.434345 5.703681 5.399191 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029856 9.070000 9.021703 7.912345 6.702382 27 C 8.693040 9.599574 9.351457 8.128483 7.044644 28 C 10.075797 10.982466 10.709932 9.465119 8.405891 29 C 10.838909 11.845227 11.698922 10.508756 9.368174 30 C 10.323017 11.429368 11.445987 10.350491 9.120782 31 C 8.969695 10.099964 10.178106 9.135045 7.873456 32 H 7.941622 8.390495 8.112783 7.341037 6.832583 33 H 9.098854 10.063534 10.119928 9.215073 8.157194 34 H 5.100712 5.995097 5.839870 4.721990 3.527756 35 H 6.800805 8.069980 8.397398 7.540822 6.166302 36 H 2.928275 4.248908 5.272158 5.287113 4.290835 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243796 9.035675 8.656313 7.381270 6.398759 42 H 11.916189 12.911453 12.736224 11.525476 10.406899 43 H 11.054682 12.213234 12.312801 11.263146 10.000797 44 H 7.088533 8.245618 8.554961 7.776861 6.541020 45 H 5.419322 6.517956 6.812218 6.091248 4.901663 46 H 6.433146 7.420162 7.299489 6.144464 4.914609 47 H 6.774072 7.930457 8.086531 7.124218 5.812748 48 H 7.825947 8.928224 8.927640 7.816065 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616423 5.599632 6.417023 7.180022 7.193866 33 H 3.148701 3.672825 4.081434 4.071324 3.593892 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294806 8.306129 9.593837 10.024558 9.210675 37 H 8.335394 9.139825 10.509630 11.159135 10.518786 38 H 10.049424 10.624573 12.009682 12.843070 12.381104 39 H 8.133773 8.164789 9.447008 10.583099 10.566906 40 H 5.881134 6.106775 7.445549 8.456887 8.301511 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321364 3.651429 4.732403 5.437924 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402026 48 H 2.662832 3.187474 3.923728 4.232044 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461400 0.000000 33 H 3.094383 4.161930 0.000000 34 H 4.431121 5.027102 4.973602 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850984 8.752863 8.539074 5.212963 5.205184 37 H 9.142025 8.404845 9.278397 5.630773 6.814914 38 H 11.035627 9.150820 10.906258 7.019738 8.938906 39 H 9.428984 7.387136 9.488307 5.010006 8.078553 40 H 7.113617 6.460430 7.566480 2.739789 5.624299 41 H 3.368901 5.262062 4.237040 3.170740 4.520414 42 H 3.389606 7.959837 4.838295 6.929723 6.060565 43 H 2.135761 7.983218 4.096214 6.552580 4.572749 44 H 2.806687 5.154058 2.676424 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024886 46 H 4.246018 7.406213 6.245682 2.639175 3.062187 47 H 4.424280 8.587439 6.821969 3.870537 2.512196 48 H 3.062405 7.870333 5.725501 3.736735 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305408 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301688 4.959123 4.305557 0.000000 40 H 4.763521 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801436 10.082442 7.315645 5.415751 42 H 11.087560 12.242261 13.914603 11.558291 9.475450 43 H 9.723636 11.167270 13.133749 11.531769 9.223249 44 H 6.023675 7.103610 9.054951 8.290242 6.096499 45 H 4.826187 5.526013 7.338646 6.660566 4.587163 46 H 5.803033 6.868175 8.444827 6.372296 4.036969 47 H 5.371080 6.958191 8.858596 7.544213 5.157734 48 H 6.700417 8.105693 9.917317 8.081541 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490505 6.393065 6.056204 4.762104 4.404146 47 H 4.891492 6.870117 5.981903 4.903616 4.822735 48 H 3.550661 5.128919 4.541795 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563011417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000025 -0.000006 0.000011 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 56. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3143 1517. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 0.000000647 0.000000204 2 9 0.000000335 0.000001077 0.000000648 3 9 -0.000000347 0.000000473 -0.000000071 4 8 -0.000000145 0.000000009 -0.000000182 5 7 0.000000779 0.000000025 0.000000285 6 7 0.000000726 -0.000000593 0.000000371 7 7 0.000000761 -0.000000412 0.000000353 8 7 -0.000000280 0.000000061 -0.000000050 9 7 -0.000000435 -0.000002074 -0.000001123 10 6 0.000000837 -0.000000886 0.000000401 11 6 0.000000784 -0.000000018 0.000000567 12 6 0.000000484 0.000000079 0.000000374 13 6 0.000000104 0.000000394 0.000000154 14 6 -0.000000138 0.000000606 0.000000155 15 6 -0.000000560 0.000000776 -0.000000079 16 6 -0.000000087 0.000000387 0.000000033 17 6 0.000000028 0.000000209 -0.000000008 18 6 -0.000000114 -0.000000203 -0.000000086 19 6 -0.000000434 -0.000001716 -0.000001002 20 6 -0.000000225 -0.000000495 -0.000000348 21 6 -0.000000056 -0.000000721 -0.000000407 22 6 -0.000000038 -0.000001126 -0.000000588 23 6 -0.000000396 -0.000001291 -0.000000760 24 6 -0.000000512 -0.000001147 -0.000000747 25 6 -0.000000368 -0.000000783 -0.000000510 26 6 0.000000030 0.000000555 0.000000221 27 6 -0.000000149 0.000000415 0.000000035 28 6 -0.000000191 0.000000590 0.000000171 29 6 -0.000000033 0.000000996 0.000000332 30 6 0.000000124 0.000001136 0.000000532 31 6 0.000000119 0.000000927 0.000000496 32 1 0.000000968 -0.000001048 0.000000245 33 1 0.000000901 0.000000210 0.000000750 34 1 -0.000000204 -0.000000129 -0.000000079 35 1 -0.000000016 0.000000914 0.000000340 36 1 -0.000000005 0.000000150 0.000000084 37 1 0.000000049 -0.000000530 -0.000000174 38 1 -0.000000043 -0.000001245 -0.000000544 39 1 -0.000000613 -0.000001319 -0.000000927 40 1 -0.000000502 -0.000000621 -0.000000589 41 1 -0.000000286 0.000000146 -0.000000149 42 1 -0.000000064 0.000001132 0.000000401 43 1 0.000000235 0.000001415 0.000000731 44 1 0.000000600 0.000000440 0.000000567 45 1 0.000000477 0.000000049 0.000000373 46 1 -0.000000721 0.000000551 -0.000000288 47 1 -0.000000718 0.000000991 -0.000000101 48 1 -0.000000598 0.000000996 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000039 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 88 DE= -1.86D-11 DEPred=-1.23D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00293 0.00323 0.00411 0.00604 Eigenvalues --- 0.00805 0.00961 0.01141 0.01409 0.01637 Eigenvalues --- 0.01806 0.01925 0.02046 0.02077 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02250 0.02262 0.02274 0.02297 0.02421 Eigenvalues --- 0.02497 0.02520 0.03255 0.04662 0.04684 Eigenvalues --- 0.04952 0.05152 0.05470 0.05555 0.05596 Eigenvalues --- 0.05818 0.05972 0.06757 0.06911 0.07302 Eigenvalues --- 0.07453 0.08570 0.08618 0.09842 0.12773 Eigenvalues --- 0.15089 0.15598 0.15779 0.15837 0.15961 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16085 0.16183 0.16858 0.18327 Eigenvalues --- 0.19035 0.19407 0.20887 0.22028 0.22155 Eigenvalues --- 0.22381 0.22959 0.23278 0.23402 0.23996 Eigenvalues --- 0.24340 0.24552 0.24807 0.24949 0.25006 Eigenvalues --- 0.25149 0.25313 0.25817 0.26120 0.26978 Eigenvalues --- 0.27808 0.29569 0.29834 0.30704 0.31497 Eigenvalues --- 0.32899 0.33679 0.34456 0.34506 0.34553 Eigenvalues --- 0.34663 0.34697 0.34819 0.35336 0.35420 Eigenvalues --- 0.35426 0.35471 0.35493 0.35495 0.35663 Eigenvalues --- 0.35796 0.35971 0.36034 0.36618 0.36970 Eigenvalues --- 0.40286 0.40436 0.41105 0.42017 0.42453 Eigenvalues --- 0.43015 0.44547 0.45516 0.46051 0.46741 Eigenvalues --- 0.46860 0.46967 0.47572 0.47773 0.48083 Eigenvalues --- 0.48321 0.49069 0.49365 0.51083 0.51827 Eigenvalues --- 0.52579 0.54020 0.54389 0.56547 0.59646 Eigenvalues --- 0.63327 0.68266 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.61002080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76360042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.050694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976750 6.695597 2 9 0 -1.994332 10.815297 2.800161 3 9 0 2.387438 9.359507 -0.035673 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111717 11.204394 5.090343 6 7 0 2.122926 10.931873 5.939916 7 7 0 2.690429 12.624093 4.552356 8 7 0 -0.489787 7.380847 6.490490 9 7 0 3.765617 4.212182 11.970150 10 6 0 3.042696 11.808002 5.577967 11 6 0 1.467057 12.210283 4.272051 12 6 0 -0.110324 10.433973 5.116348 13 6 0 -0.055211 9.193689 4.184461 14 6 0 -1.352946 8.342990 4.379184 15 6 0 -1.366346 7.119117 3.456258 16 6 0 -1.476124 7.894296 5.808608 17 6 0 -2.183972 7.277373 8.050631 18 6 0 -0.864728 7.031732 7.769225 19 6 0 2.980439 4.692233 11.259923 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115408 6.360099 10.059239 22 6 0 0.815456 5.786423 10.908636 23 6 0 2.015154 5.281924 10.387160 24 6 0 2.268651 5.359956 9.011455 25 6 0 1.327995 5.932997 8.170795 26 6 0 0.069229 9.646552 2.735066 27 6 0 1.185629 9.289129 1.978593 28 6 0 1.300305 9.719492 0.666066 29 6 0 0.336651 10.505362 0.054535 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000348 11.863029 6.078363 33 1 0 0.811834 12.606954 3.509001 34 1 0 0.897435 7.979328 5.329611 35 1 0 -2.211481 8.977550 4.142627 36 1 0 -2.733963 7.070049 8.957438 37 1 0 -1.029290 6.766740 10.479634 38 1 0 0.623726 5.733883 11.974879 39 1 0 3.197003 4.969303 8.608653 40 1 0 1.518821 5.987087 7.104857 41 1 0 1.958423 8.674989 2.423762 42 1 0 0.460290 10.822973 -0.974646 43 1 0 -1.568517 11.481842 0.371005 44 1 0 -0.941634 11.084347 4.839497 45 1 0 -0.251106 10.109703 6.148897 46 1 0 -0.485585 6.498866 3.638247 47 1 0 -2.260921 6.517501 3.635829 48 1 0 -1.365833 7.427484 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441514 3.878643 5.595276 2.844492 0.000000 6 N 5.931754 5.179137 6.184655 3.081329 1.348549 7 N 7.626893 5.318732 5.639089 4.496316 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375471 9 N 9.342770 12.683329 13.135224 9.003733 10.161985 10 C 7.212072 5.837236 6.159338 4.060719 2.081057 11 C 6.590529 4.011691 5.246952 3.809302 1.344500 12 C 4.083906 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842908 15 C 3.712539 3.806123 5.594982 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972829 5.919997 18 C 2.540625 6.346886 8.769923 4.068077 5.337963 19 C 8.183118 11.567533 12.236240 7.969786 9.163191 20 C 3.979654 7.629974 9.466838 4.744395 6.048688 21 C 4.695208 8.722004 10.824414 6.068584 7.047195 22 C 6.069209 9.946449 11.619637 6.954561 7.955797 23 C 6.759192 10.210619 11.198247 6.756733 7.996757 24 C 6.292589 9.301287 9.892474 5.598787 7.132395 25 C 4.977815 7.982381 8.955975 4.460831 6.109303 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670624 29 C 7.835508 3.614969 2.350925 4.945902 5.142834 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602347 1.352646 4.066185 3.684650 3.674670 32 H 7.999578 6.912347 6.800775 4.784153 3.123167 33 H 6.771549 3.403976 5.058967 4.300377 2.134888 34 H 4.096396 4.775264 5.736835 0.977344 3.241021 35 H 2.843640 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244721 10.599358 6.036574 6.843718 37 H 4.419060 8.734782 11.356414 6.572841 7.302132 38 H 6.765843 10.809738 12.669222 7.976863 8.806898 39 H 7.118190 9.739824 9.729011 5.785626 7.456761 40 H 4.922033 7.360996 7.944487 3.609842 5.607521 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869204 4.502709 2.595631 5.990265 6.111787 43 H 7.364435 2.554682 4.507690 5.765478 5.434408 44 H 4.146595 2.310725 6.150209 3.359381 2.072097 45 H 3.494406 3.840668 6.765620 2.719066 2.043569 46 H 4.204348 4.648685 5.471308 2.622580 5.177061 47 H 3.462168 4.386394 6.569944 3.940151 5.954600 48 H 4.608857 3.467872 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442881 6.431312 0.000000 9 N 9.176949 11.266763 7.627291 0.000000 10 C 1.320828 1.357194 5.736797 9.953848 0.000000 11 C 2.201424 1.321532 5.663406 11.336389 2.085638 12 C 2.431784 3.599852 3.369546 10.035347 3.470243 13 C 3.293506 4.409258 2.965304 10.001555 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925577 3.169136 10.357300 6.776942 16 C 4.711398 6.427232 1.304397 8.888105 5.982476 17 C 6.029913 8.036487 2.305430 7.756006 7.345660 18 C 5.242475 7.366267 1.377543 6.858406 6.548460 19 C 8.244447 10.391822 6.482176 1.162487 9.106188 20 C 5.631029 7.867934 2.461142 5.389728 6.855036 21 C 6.548288 8.799779 3.730691 4.829853 7.728846 22 C 7.271404 9.522161 4.875024 3.508347 8.344821 23 C 7.191072 9.402573 5.085690 2.591201 8.171528 24 C 6.364106 8.533999 4.248323 3.508869 7.346106 25 C 5.531500 7.727877 2.867756 4.830973 6.646700 26 C 4.017560 4.363368 4.421440 11.335009 4.647092 27 C 4.389671 4.473328 5.177429 11.500562 4.769582 28 C 5.473579 5.047019 6.526685 12.813686 5.614675 29 C 6.165258 5.500880 7.201883 13.904812 6.287119 30 C 5.906967 5.407476 6.683474 13.777984 6.194158 31 C 4.901898 4.858135 5.358667 12.559366 5.423554 32 H 2.100222 2.150303 6.357761 9.659385 1.081906 33 H 3.230202 2.148954 6.155947 12.279579 3.145742 34 H 3.254508 5.039126 1.905310 8.155649 4.395744 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899890 8.926151 3.349440 7.712871 8.199927 37 H 6.920537 9.125652 4.072033 5.633697 8.125376 38 H 8.104781 10.336349 5.833602 3.491000 9.146956 39 H 6.620275 8.677902 4.888209 3.492308 7.481756 40 H 5.115950 7.206787 2.520817 5.645304 6.207789 41 H 4.181379 4.545565 4.920043 10.691872 4.576072 42 H 7.112481 6.226179 8.275212 14.906223 7.111670 43 H 6.703879 6.076764 7.445128 14.691532 6.962911 44 H 3.259708 3.955395 4.079933 10.964993 4.116297 45 H 2.521044 4.186135 2.760491 9.208789 3.749575 46 H 5.635030 6.959962 2.985499 9.629240 6.663198 47 H 6.634275 7.914945 3.468627 10.540141 7.738841 48 H 6.076771 6.932286 4.175760 11.318396 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207030 4.782693 4.811566 3.912246 4.669242 18 C 6.669695 4.379740 4.263791 3.667442 4.342919 19 C 10.375054 8.959012 8.918545 8.913519 9.256430 20 C 7.386588 5.359562 5.275882 4.929713 5.473906 21 C 8.379761 6.405361 6.522720 6.142181 6.763159 22 C 9.259310 7.483808 7.588284 7.339737 7.878723 23 C 9.257274 7.670901 7.619829 7.537241 7.927625 24 C 8.368481 6.824736 6.587695 6.593360 6.867902 25 C 7.390795 5.626472 5.332563 5.231809 5.558166 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724553 3.582690 2.532715 3.619721 3.661287 28 C 4.385770 4.722856 3.806967 4.766733 4.653832 29 C 4.687432 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627683 33 H 1.081162 2.855834 3.585859 4.860543 5.904541 34 H 4.398168 2.662018 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125480 5.740508 5.870849 4.948534 5.668841 37 H 8.625427 6.561854 6.816753 6.309105 7.040283 38 H 10.098936 8.346803 8.551130 8.270988 8.856984 39 H 8.615720 7.279919 6.927901 7.069102 7.210619 40 H 6.837810 5.136446 4.613956 4.607235 4.787270 41 H 4.019442 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434767 6.172652 6.057066 43 H 4.996349 5.073721 4.697679 5.095524 5.347245 44 H 2.718735 1.091196 2.188471 2.810000 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069169 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025699 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541159 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280740 6.755625 27 C 4.868213 7.229869 6.544557 10.511702 7.359634 28 C 6.122551 8.522672 7.897233 11.845927 8.739210 29 C 6.573673 8.983931 8.545518 12.897396 9.538583 30 C 5.869204 8.214725 7.958900 12.719311 9.088071 31 C 4.527934 6.853055 6.606899 11.479758 7.760381 32 H 6.768703 7.947571 7.061828 8.905565 7.158332 33 H 5.721196 7.616146 7.214115 11.288155 8.079307 34 H 2.422901 4.170343 3.155135 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825922 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881621 4.632053 2.674491 3.407310 40 H 3.779868 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125618 6.264540 9.746005 6.892772 42 H 7.638022 10.050822 9.622082 13.914805 10.608963 43 H 6.515102 8.776845 8.662128 13.614710 9.866076 44 H 3.376578 5.133014 5.001291 9.872368 6.121693 45 H 2.554308 3.921053 3.532124 8.118771 4.475662 46 H 2.763849 4.791631 4.182425 8.565466 5.078069 47 H 2.689320 4.480380 4.393035 9.430285 5.579061 48 H 3.434345 5.703685 5.399192 10.233746 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029843 9.069989 9.021704 7.912359 6.702397 27 C 8.693029 9.599565 9.351460 8.128498 7.044661 28 C 10.075787 10.982457 10.709935 9.465135 8.405906 29 C 10.838897 11.845217 11.698925 10.508771 9.368189 30 C 10.323004 11.429357 11.445988 10.350504 9.120796 31 C 8.969681 10.099953 10.178106 9.135058 7.873469 32 H 7.941603 8.390484 8.112809 7.341101 6.832643 33 H 9.098824 10.063511 10.119936 9.215112 8.157232 34 H 5.100700 5.995088 5.839871 4.722004 3.527772 35 H 6.800800 8.069976 8.397398 7.540826 6.166306 36 H 2.928280 4.248911 5.272154 5.287105 4.290827 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243786 9.035668 8.656317 7.381287 6.398777 42 H 11.916178 12.911443 12.736227 11.525491 10.406914 43 H 11.054667 12.213223 12.312801 11.263158 10.000809 44 H 7.088503 8.245594 8.554956 7.776877 6.541037 45 H 5.419292 6.517931 6.812214 6.091265 4.901683 46 H 6.433151 7.420165 7.299485 6.144453 4.914598 47 H 6.774083 7.930466 8.086529 7.124205 5.812734 48 H 7.825950 8.928225 8.927637 7.816058 6.534590 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616414 5.599618 6.417004 7.180003 7.193849 33 H 3.148717 3.672851 4.081460 4.071342 3.593900 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335370 9.139803 10.509609 11.159112 10.518761 38 H 10.049407 10.624558 12.009666 12.843054 12.381086 39 H 8.133797 8.164816 9.447034 10.583124 10.566929 40 H 5.881163 6.106806 7.445578 8.456914 8.301537 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321368 3.651434 4.732409 5.437930 5.220944 47 H 4.003989 4.723034 5.635119 5.956181 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461388 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027110 4.973617 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850980 8.752866 8.539054 5.212961 5.205185 37 H 9.141999 8.404797 9.278338 5.630753 6.814903 38 H 11.035609 9.150787 10.906217 7.019724 8.938900 39 H 9.429006 7.387232 9.488371 5.010029 8.078560 40 H 7.113642 6.460524 7.566548 2.739826 5.624307 41 H 3.368901 5.262050 4.237069 3.170741 4.520414 42 H 3.389606 7.959816 4.838312 6.929723 6.060563 43 H 2.135761 7.983201 4.096214 6.552579 4.572747 44 H 2.806689 5.154059 2.676416 3.641912 2.556703 45 H 4.104506 4.599346 3.786179 2.555166 3.024891 46 H 4.246021 7.406215 6.245698 2.639172 3.062187 47 H 4.424281 8.587440 6.821975 3.870536 2.512196 48 H 3.062408 7.870329 5.725514 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305425 0.000000 38 H 4.707904 2.456626 0.000000 39 H 6.301678 4.959124 4.305556 0.000000 40 H 4.763510 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801416 10.082428 7.315673 5.415785 42 H 11.087559 12.242238 13.914587 11.558316 9.475476 43 H 9.723632 11.167244 13.133730 11.531791 9.223273 44 H 6.023659 7.103559 9.054915 8.290273 6.096536 45 H 4.826176 5.525961 7.338609 6.660598 4.587207 46 H 5.803038 6.868184 8.444833 6.372281 4.036948 47 H 5.371089 6.958211 8.858611 7.544192 5.157707 48 H 6.700423 8.105698 9.917320 8.081532 5.697117 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082958 1.772368 0.000000 46 H 3.490511 6.393071 6.056209 4.762102 4.404145 47 H 4.891495 6.870120 5.981904 4.903612 4.822736 48 H 3.550661 5.128923 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561495785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000023 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1614 1396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-15 for 2854 2395. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 0.000000592 0.000000299 2 9 0.000000326 0.000001080 0.000000642 3 9 -0.000000329 0.000000450 -0.000000068 4 8 -0.000000093 -0.000000040 -0.000000091 5 7 0.000000574 -0.000000282 0.000000549 6 7 0.000000562 -0.000000425 0.000000135 7 7 0.000001220 -0.000000408 0.000000561 8 7 -0.000000146 0.000000021 -0.000000235 9 7 -0.000000422 -0.000002079 -0.000001115 10 6 0.000000849 -0.000000685 0.000000274 11 6 0.000000789 -0.000000215 0.000000602 12 6 0.000000525 0.000000240 0.000000380 13 6 0.000000005 0.000000385 0.000000160 14 6 -0.000000194 0.000000577 0.000000118 15 6 -0.000000572 0.000000845 -0.000000067 16 6 -0.000000136 0.000000419 0.000000153 17 6 -0.000000161 0.000000197 0.000000047 18 6 -0.000000177 -0.000000027 -0.000000216 19 6 -0.000000608 -0.000001594 -0.000001156 20 6 -0.000000188 -0.000000552 -0.000000386 21 6 -0.000000098 -0.000000737 -0.000000220 22 6 -0.000000041 -0.000001189 -0.000000585 23 6 -0.000000207 -0.000001402 -0.000000672 24 6 -0.000000440 -0.000001142 -0.000000587 25 6 -0.000000338 -0.000000746 -0.000000619 26 6 0.000000002 0.000000548 0.000000242 27 6 -0.000000163 0.000000397 0.000000070 28 6 -0.000000220 0.000000653 0.000000089 29 6 -0.000000035 0.000000963 0.000000368 30 6 0.000000127 0.000001124 0.000000569 31 6 0.000000142 0.000000942 0.000000446 32 1 0.000000906 -0.000001055 0.000000211 33 1 0.000000819 0.000000271 0.000000625 34 1 -0.000000121 -0.000000149 -0.000000140 35 1 -0.000000017 0.000000893 0.000000348 36 1 -0.000000033 0.000000158 0.000000036 37 1 0.000000041 -0.000000584 -0.000000185 38 1 -0.000000086 -0.000001265 -0.000000566 39 1 -0.000000609 -0.000001268 -0.000000955 40 1 -0.000000476 -0.000000572 -0.000000589 41 1 -0.000000267 0.000000118 -0.000000129 42 1 -0.000000070 0.000001131 0.000000407 43 1 0.000000248 0.000001412 0.000000727 44 1 0.000000598 0.000000446 0.000000621 45 1 0.000000482 0.000000023 0.000000315 46 1 -0.000000703 0.000000541 -0.000000280 47 1 -0.000000701 0.000001002 -0.000000098 48 1 -0.000000597 0.000000989 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000606 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 0.000000054 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 89 DE= -4.55D-13 DEPred=-1.05D-11 R= 4.33D-02 Trust test= 4.33D-02 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00300 0.00323 0.00416 0.00624 Eigenvalues --- 0.00799 0.00955 0.01128 0.01414 0.01637 Eigenvalues --- 0.01807 0.01925 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02249 0.02262 0.02274 0.02298 0.02418 Eigenvalues --- 0.02497 0.02519 0.03252 0.04659 0.04685 Eigenvalues --- 0.04908 0.05148 0.05472 0.05557 0.05594 Eigenvalues --- 0.05798 0.05958 0.06759 0.06906 0.07291 Eigenvalues --- 0.07462 0.08556 0.08618 0.09824 0.12781 Eigenvalues --- 0.15144 0.15602 0.15760 0.15826 0.15961 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16018 0.16085 0.16184 0.16880 0.18237 Eigenvalues --- 0.19017 0.19404 0.20906 0.21999 0.22062 Eigenvalues --- 0.22356 0.22959 0.23268 0.23395 0.24002 Eigenvalues --- 0.24335 0.24559 0.24809 0.24949 0.25003 Eigenvalues --- 0.25149 0.25316 0.25819 0.26096 0.27016 Eigenvalues --- 0.27819 0.29571 0.29846 0.30730 0.31508 Eigenvalues --- 0.32905 0.33683 0.34452 0.34506 0.34550 Eigenvalues --- 0.34643 0.34687 0.34819 0.35336 0.35420 Eigenvalues --- 0.35425 0.35472 0.35492 0.35496 0.35663 Eigenvalues --- 0.35794 0.35971 0.36042 0.36616 0.36969 Eigenvalues --- 0.40274 0.40438 0.41046 0.42011 0.42455 Eigenvalues --- 0.43015 0.44542 0.45514 0.46030 0.46748 Eigenvalues --- 0.46856 0.46970 0.47577 0.47768 0.48083 Eigenvalues --- 0.48321 0.49079 0.49351 0.51050 0.51798 Eigenvalues --- 0.52532 0.54015 0.54368 0.56558 0.59637 Eigenvalues --- 0.63383 0.68252 1.26512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.97611773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74569882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 -0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 -0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00001 -0.00001 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 -0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D12 -3.10857 0.00000 0.00000 0.00000 0.00000 -3.10857 D13 0.04390 0.00000 0.00000 0.00000 0.00000 0.04390 D14 -1.56029 -0.00000 0.00000 -0.00002 -0.00002 -1.56030 D15 2.57734 -0.00000 0.00000 -0.00002 -0.00002 2.57732 D16 0.53725 -0.00000 0.00000 -0.00002 -0.00002 0.53723 D17 1.54141 -0.00000 0.00000 -0.00002 -0.00002 1.54139 D18 -0.60414 -0.00000 0.00000 -0.00002 -0.00002 -0.60417 D19 -2.64423 -0.00000 0.00000 -0.00002 -0.00002 -2.64426 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D23 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D25 3.13275 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01365 0.00000 0.00000 -0.00000 -0.00000 0.01365 D29 3.14150 -0.00000 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0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.577265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976749 6.695601 2 9 0 -1.994331 10.815307 2.800161 3 9 0 2.387422 9.359483 -0.035681 4 8 0 1.081004 8.426312 4.480075 5 7 0 1.111729 11.204391 5.090341 6 7 0 2.122924 10.931873 5.939931 7 7 0 2.690466 12.624060 4.552347 8 7 0 -0.489789 7.380859 6.490496 9 7 0 3.765627 4.212196 11.970148 10 6 0 3.042710 11.807984 5.577978 11 6 0 1.467093 12.210259 4.272034 12 6 0 -0.110320 10.433983 5.116345 13 6 0 -0.055215 9.193695 4.184461 14 6 0 -1.352952 8.343001 4.379190 15 6 0 -1.366360 7.119128 3.456264 16 6 0 -1.476127 7.894307 5.808614 17 6 0 -2.183976 7.277369 8.050632 18 6 0 -0.864731 7.031735 7.769228 19 6 0 2.980447 4.692245 11.259922 20 6 0 0.122831 6.437036 8.679358 21 6 0 -0.115437 6.360037 10.059233 22 6 0 0.815429 5.786364 10.908629 23 6 0 2.015159 5.281932 10.387160 24 6 0 2.268684 5.360027 9.011464 25 6 0 1.328025 5.933065 8.170804 26 6 0 0.069223 9.646552 2.735065 27 6 0 1.185619 9.289120 1.978590 28 6 0 1.300293 9.719477 0.666060 29 6 0 0.336642 10.505350 0.054529 30 6 0 -0.781844 10.868900 0.796895 31 6 0 -0.894629 10.438576 2.108512 32 1 0 4.000355 11.863009 6.078386 33 1 0 0.811884 12.606923 3.508967 34 1 0 0.897431 7.979335 5.329613 35 1 0 -2.211486 8.977564 4.142636 36 1 0 -2.733969 7.070041 8.957437 37 1 0 -1.029345 6.766624 10.479624 38 1 0 0.623676 5.733774 11.974864 39 1 0 3.197060 4.969426 8.608667 40 1 0 1.518873 5.987202 7.104874 41 1 0 1.958411 8.674978 2.423758 42 1 0 0.460278 10.822956 -0.974653 43 1 0 -1.568520 11.481841 0.371001 44 1 0 -0.941624 11.084363 4.839490 45 1 0 -0.251107 10.109717 6.148894 46 1 0 -0.485601 6.498874 3.638249 47 1 0 -2.260936 6.517515 3.635840 48 1 0 -1.365851 7.427494 2.407931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916614 0.000000 3 F 8.710064 5.418596 0.000000 4 O 4.634307 4.241120 4.792659 0.000000 5 N 5.441526 3.878650 5.595281 2.844484 0.000000 6 N 5.931755 5.179144 6.184683 3.081333 1.348549 7 N 7.626908 5.318747 5.639086 4.496296 2.190276 8 N 2.553697 5.260955 7.401640 2.757201 4.375465 9 N 9.342771 12.683330 13.135217 9.003730 10.161973 10 C 7.212077 5.837248 6.159361 4.060713 2.081057 11 C 6.590549 4.011703 5.246936 3.809279 1.344500 12 C 4.083921 3.009919 5.825515 2.419677 1.444856 13 C 4.031221 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874922 2.437470 3.842907 15 C 3.712530 3.806121 5.594975 2.957450 5.049803 16 C 1.734592 4.225111 7.157481 2.930352 4.262578 17 C 1.713029 6.334068 9.519524 4.972831 5.920009 18 C 2.540625 6.346892 8.769921 4.068078 5.337966 19 C 8.183119 11.567535 12.236234 7.969784 9.163181 20 C 3.979654 7.629979 9.466835 4.744396 6.048688 21 C 4.695206 8.722029 10.824429 6.068605 7.047240 22 C 6.069208 9.946470 11.619649 6.954578 7.955833 23 C 6.759194 10.210622 11.198242 6.756732 7.996749 24 C 6.292592 9.301272 9.892450 5.598765 7.132344 25 C 4.977818 7.982365 8.955951 4.460805 6.109249 26 C 5.260950 2.372442 3.624015 2.357488 3.010151 27 C 6.418414 3.621645 2.346607 2.648171 3.654685 28 C 7.588212 4.075509 1.343088 4.033246 4.670630 29 C 7.835511 3.614970 2.350925 4.945901 5.142842 30 C 6.922664 2.342237 3.607737 4.796067 4.704451 31 C 5.602353 1.352646 4.066185 3.684650 3.674677 32 H 7.999577 6.912359 6.800809 4.784150 3.123167 33 H 6.771577 3.403989 5.058924 4.300347 2.134888 34 H 4.096397 4.775264 5.736833 0.977344 3.241012 35 H 2.843641 2.286196 6.225283 3.355329 4.111041 36 H 2.447686 7.244731 10.599356 6.036577 6.843733 37 H 4.419058 8.734826 11.356445 6.572878 7.302215 38 H 6.765841 10.809770 12.669244 7.976890 8.806958 39 H 7.118194 9.739795 9.728970 5.785588 7.456676 40 H 4.922039 7.360961 7.944443 3.609786 5.607421 41 H 6.555247 4.510749 2.588713 2.249470 3.771666 42 H 8.869207 4.502709 2.595632 5.990264 6.111795 43 H 7.364442 2.554682 4.507690 5.765478 5.434417 44 H 4.146620 2.310724 6.150207 3.359381 2.072099 45 H 3.494419 3.840664 6.765623 2.719068 2.043568 46 H 4.204340 4.648683 5.471298 2.622582 5.177057 47 H 3.462153 4.386394 6.569937 3.940153 5.954599 48 H 4.608849 3.467867 4.877589 3.358351 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442870 6.431299 0.000000 9 N 9.176930 11.266730 7.627292 0.000000 10 C 1.320828 1.357194 5.736783 9.953815 0.000000 11 C 2.201424 1.321532 5.663397 11.336368 2.085638 12 C 2.431783 3.599852 3.369548 10.035348 3.470243 13 C 3.293512 4.409252 2.965304 10.001554 4.286436 14 C 4.606504 5.891237 2.475556 10.044204 5.724075 15 C 5.734172 6.925569 3.169139 10.357305 6.776942 16 C 4.711392 6.427228 1.304398 8.888105 5.982470 17 C 6.029913 8.036498 2.305430 7.756008 7.345661 18 C 5.242469 7.366264 1.377543 6.858406 6.548452 19 C 8.244429 10.391792 6.482176 1.162487 9.106157 20 C 5.631020 7.867924 2.461142 5.389728 6.855022 21 C 6.548327 8.799822 3.730697 4.829852 7.728885 22 C 7.271434 9.522193 4.875029 3.508347 8.344850 23 C 7.191057 9.402549 5.085691 2.591201 8.171502 24 C 6.364042 8.533920 4.248319 3.508869 7.346025 25 C 5.531433 7.727800 2.867750 4.830973 6.646621 26 C 4.017575 4.363368 4.421439 11.335007 4.647103 27 C 4.389694 4.473323 5.177427 11.500558 4.769598 28 C 5.473604 5.047019 6.526682 12.813681 5.614697 29 C 6.165281 5.500889 7.201882 13.904809 6.287142 30 C 5.906985 5.407489 6.683474 13.777982 6.194179 31 C 4.901912 4.858145 5.358667 12.559365 5.423570 32 H 2.100222 2.150303 6.357744 9.659342 1.081906 33 H 3.230202 2.148954 6.155942 12.279561 3.145742 34 H 3.254505 5.039106 1.905309 8.155648 4.395732 35 H 5.082981 6.123228 3.320565 10.940957 6.138245 36 H 6.899891 8.926166 3.349440 7.712876 8.199931 37 H 6.920615 9.125742 4.072045 5.633695 8.125458 38 H 8.104838 10.336413 5.833609 3.490999 9.147016 39 H 6.620174 8.677776 4.888202 3.492309 7.481629 40 H 5.115833 7.206657 2.520806 5.645303 6.207656 41 H 4.181401 4.545552 4.920039 10.691867 4.576083 42 H 7.112505 6.226190 8.275211 14.906219 7.111696 43 H 6.703895 6.076782 7.445129 14.691531 6.962932 44 H 3.259705 3.955401 4.079941 10.964998 4.116298 45 H 2.521037 4.186136 2.760494 9.208795 3.749571 46 H 5.635035 6.959948 2.985503 9.629245 6.663195 47 H 6.634276 7.914939 3.468628 10.540144 7.738838 48 H 6.076780 6.932281 4.175763 11.318401 6.976625 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380051 1.552339 0.000000 14 C 4.787465 2.541600 1.563880 0.000000 15 C 5.883329 3.914303 2.559923 1.532918 0.000000 16 C 5.445279 2.965572 2.518983 1.503247 2.479214 17 C 7.207047 4.782709 4.811571 3.912245 4.669235 18 C 6.669699 4.379751 4.263794 3.667443 4.342917 19 C 10.375036 8.959014 8.918545 8.913520 9.256434 20 C 7.386586 5.359571 5.275885 4.929714 5.473906 21 C 8.379808 6.405404 6.522744 6.142188 6.763152 22 C 9.259346 7.483844 7.588304 7.339743 7.878718 23 C 9.257260 7.670905 7.619830 7.537242 7.927628 24 C 8.368418 6.824708 6.587676 6.593356 6.867913 25 C 7.390732 5.626440 5.332541 5.231803 5.558178 26 C 3.299835 2.514513 1.523586 2.534754 2.994813 27 C 3.724536 3.582691 2.532715 3.619719 3.661282 28 C 4.385757 4.722857 3.806967 4.766732 4.653826 29 C 4.687428 5.082012 4.350900 5.121833 5.092988 30 C 4.351270 4.392920 3.848364 4.420313 4.634080 31 C 3.660248 3.108411 2.562013 3.123696 3.613545 32 H 3.130640 4.457050 5.211509 6.628395 7.627684 33 H 1.081162 2.855835 3.585844 4.860538 5.904526 34 H 4.398148 2.662018 1.921868 2.469773 3.061722 35 H 4.898878 2.735719 2.167480 1.093485 2.153864 36 H 8.125501 5.740525 5.870854 4.948533 5.668833 37 H 8.625517 6.561928 6.816794 6.309118 7.040271 38 H 10.099001 8.346856 8.551159 8.270997 8.856974 39 H 8.615616 7.279867 6.927867 7.069094 7.210636 40 H 6.837698 5.136378 4.613909 4.607224 4.787293 41 H 4.019419 3.824104 2.724671 3.859928 3.813245 42 H 5.519602 6.130019 5.434767 6.172651 6.057060 43 H 4.996358 5.073721 4.697679 5.095524 5.347241 44 H 2.718743 1.091196 2.188472 2.810006 4.220996 45 H 3.299560 1.091388 2.176342 2.732617 4.175843 46 H 6.069153 4.220270 2.783099 2.168432 1.092507 47 H 6.834492 4.706991 3.511144 2.170116 1.092910 48 H 5.863045 4.236843 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534328 1.468769 4.227242 0.000000 21 C 4.719451 3.025695 2.501348 3.715869 1.402411 22 C 5.975349 4.403143 3.772230 2.451083 2.423368 23 C 6.322710 5.203256 4.267218 1.428714 2.798528 24 C 5.541158 4.942224 3.762452 2.451143 2.423825 25 C 4.158086 3.762412 2.485260 3.716555 1.401822 26 C 3.860722 6.240609 5.749117 10.280738 6.755627 27 C 4.868211 7.229870 6.544556 10.511698 7.359633 28 C 6.122550 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983933 8.545519 12.897392 9.538583 30 C 5.869205 8.214730 7.958903 12.719310 9.088073 31 C 4.527936 6.853061 6.606903 11.479758 7.760384 32 H 6.768695 7.947567 7.061814 8.905526 7.158312 33 H 5.721199 7.616171 7.214124 11.288140 8.079309 34 H 2.422900 4.170345 3.155136 7.093130 3.768220 35 H 2.118887 4.261908 4.330378 9.796728 5.699576 36 H 3.489508 1.080635 2.215256 6.603779 2.939274 37 H 4.825931 2.737523 2.728301 4.581522 2.162660 38 H 6.862923 5.066083 4.646228 2.674003 3.406726 39 H 6.183357 5.881629 4.632054 2.674491 3.407310 40 H 3.779862 4.033619 2.685886 4.591028 2.151809 41 H 4.884951 7.125616 6.264537 9.746000 6.892769 42 H 7.638021 10.050824 9.622082 13.914801 10.608963 43 H 6.515104 8.776851 8.662132 13.614710 9.866080 44 H 3.376589 5.133039 5.001307 9.872374 6.121707 45 H 2.554311 3.921070 3.532136 8.118778 4.475674 46 H 2.763849 4.791624 4.182424 8.565471 5.078070 47 H 2.689318 4.480367 4.393030 9.430288 5.579059 48 H 3.434345 5.703678 5.399191 10.233750 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789600 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029865 9.070007 9.021704 7.912340 6.702376 27 C 8.693047 9.599580 9.351457 8.128476 7.044637 28 C 10.075804 10.982472 10.709932 9.465113 8.405884 29 C 10.838916 11.845233 11.698923 10.508750 9.368168 30 C 10.323025 11.429375 11.445988 10.350486 9.120776 31 C 8.969704 10.099972 10.178107 9.135040 7.873450 32 H 7.941636 8.390507 8.112775 7.341008 6.832555 33 H 9.098873 10.063549 10.119926 9.215055 8.157176 34 H 5.100719 5.995103 5.839871 4.721985 3.527748 35 H 6.800808 8.069983 8.397399 7.540821 6.166300 36 H 2.928271 4.248906 5.272159 5.287117 4.290839 37 H 1.085021 2.132638 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873847 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243802 9.035681 8.656313 7.381263 6.398751 42 H 11.916196 12.911459 12.736224 11.525470 10.406893 43 H 11.054690 12.213242 12.312802 11.263141 10.000792 44 H 7.088551 8.245634 8.554965 7.776855 6.541012 45 H 5.419341 6.517971 6.812222 6.091240 4.901653 46 H 6.433143 7.420159 7.299490 6.144469 4.914614 47 H 6.774064 7.930451 8.086531 7.124224 5.812755 48 H 7.825946 8.928222 8.927641 7.816068 6.534600 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386035 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616429 5.599641 6.417035 7.180034 7.193875 33 H 3.148693 3.672813 4.081422 4.071315 3.593888 34 H 3.193309 3.609424 4.993908 5.875521 5.631614 35 H 2.762324 4.039862 4.996960 5.053683 4.100611 36 H 7.294807 8.306130 9.593837 10.024559 9.210677 37 H 8.335409 9.139838 10.509643 11.159149 10.518801 38 H 10.049435 10.624583 12.009692 12.843081 12.381115 39 H 8.133762 8.164777 9.446995 10.583087 10.566895 40 H 5.881119 6.106759 7.445534 8.456873 8.301498 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986489 4.051485 45 H 3.459966 4.486536 5.711445 6.135411 5.431569 46 H 3.321362 3.651426 4.732400 5.437921 5.220937 47 H 4.003987 4.723030 5.635114 5.956176 5.402025 48 H 2.662832 3.187473 3.923726 4.232042 3.844447 31 32 33 34 35 31 C 0.000000 32 H 6.461406 0.000000 33 H 3.094380 4.161931 0.000000 34 H 4.431121 5.027099 4.973594 0.000000 35 H 2.829546 7.117576 4.765978 3.474296 0.000000 36 H 7.850986 8.752863 8.539085 5.212964 5.205184 37 H 9.142040 8.404875 9.278431 5.630786 6.814919 38 H 11.035639 9.150844 10.906283 7.019748 8.938910 39 H 9.428973 7.387090 9.488275 5.009995 8.078550 40 H 7.113603 6.460383 7.566445 2.739770 5.624295 41 H 3.368901 5.262070 4.237027 3.170740 4.520414 42 H 3.389606 7.959850 4.838287 6.929722 6.060565 43 H 2.135761 7.983227 4.096214 6.552579 4.572750 44 H 2.806687 5.154058 2.676429 3.641915 2.556708 45 H 4.104504 4.599341 3.786186 2.555169 3.024884 46 H 4.246016 7.406214 6.245674 2.639176 3.062187 47 H 4.424280 8.587439 6.821965 3.870538 2.512196 48 H 3.062404 7.870337 5.725495 3.736736 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305397 0.000000 38 H 4.707893 2.456624 0.000000 39 H 6.301693 4.959123 4.305556 0.000000 40 H 4.763528 4.299983 4.958065 2.472564 0.000000 41 H 8.202635 8.801447 10.082451 7.315632 5.415734 42 H 11.087561 12.242274 13.914614 11.558279 9.475436 43 H 9.723638 11.167285 13.133760 11.531759 9.223237 44 H 6.023684 7.103639 9.054973 8.290227 6.096480 45 H 4.826194 5.526042 7.338668 6.660551 4.587140 46 H 5.803029 6.868170 8.444822 6.372304 4.036980 47 H 5.371074 6.958178 8.858587 7.544223 5.157749 48 H 6.700414 8.105690 9.917314 8.081546 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986479 4.529722 0.000000 45 H 4.562575 7.194422 6.082956 1.772368 0.000000 46 H 3.490503 6.393062 6.056203 4.762105 4.404147 47 H 4.891490 6.870115 5.981902 4.903617 4.822734 48 H 3.550660 5.128916 4.541794 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562742659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000038 -0.000009 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2840 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2517 512. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000067 0.000000618 0.000000228 2 9 0.000000335 0.000001073 0.000000643 3 9 -0.000000344 0.000000482 -0.000000083 4 8 -0.000000088 0.000000001 -0.000000336 5 7 0.000000662 0.000000045 0.000000162 6 7 0.000000866 -0.000000588 0.000000560 7 7 0.000000687 -0.000000492 0.000000373 8 7 -0.000000321 0.000000083 -0.000000113 9 7 -0.000000489 -0.000002036 -0.000001177 10 6 0.000000837 -0.000000884 0.000000307 11 6 0.000000876 0.000000104 0.000000616 12 6 0.000000466 -0.000000047 0.000000333 13 6 0.000000127 0.000000480 0.000000136 14 6 -0.000000147 0.000000549 0.000000168 15 6 -0.000000549 0.000000775 -0.000000057 16 6 -0.000000043 0.000000411 -0.000000018 17 6 0.000000016 0.000000260 -0.000000069 18 6 -0.000000117 -0.000000282 0.000000109 19 6 -0.000000211 -0.000001862 -0.000000797 20 6 -0.000000220 -0.000000489 -0.000000329 21 6 -0.000000107 -0.000000686 -0.000000536 22 6 -0.000000112 -0.000001082 -0.000000572 23 6 -0.000000463 -0.000001260 -0.000000752 24 6 -0.000000525 -0.000001125 -0.000000919 25 6 -0.000000418 -0.000000754 -0.000000509 26 6 0.000000040 0.000000546 0.000000228 27 6 -0.000000118 0.000000411 0.000000004 28 6 -0.000000234 0.000000586 0.000000230 29 6 -0.000000004 0.000001000 0.000000315 30 6 0.000000145 0.000001131 0.000000502 31 6 0.000000071 0.000000949 0.000000515 32 1 0.000000936 -0.000001051 0.000000228 33 1 0.000000889 0.000000206 0.000000764 34 1 -0.000000246 -0.000000169 0.000000064 35 1 -0.000000014 0.000000933 0.000000341 36 1 0.000000030 0.000000142 0.000000082 37 1 0.000000074 -0.000000522 -0.000000172 38 1 -0.000000028 -0.000001241 -0.000000511 39 1 -0.000000591 -0.000001347 -0.000000918 40 1 -0.000000512 -0.000000639 -0.000000589 41 1 -0.000000291 0.000000154 -0.000000149 42 1 -0.000000065 0.000001129 0.000000410 43 1 0.000000226 0.000001418 0.000000734 44 1 0.000000604 0.000000457 0.000000537 45 1 0.000000479 0.000000064 0.000000423 46 1 -0.000000723 0.000000559 -0.000000292 47 1 -0.000000725 0.000000986 -0.000000106 48 1 -0.000000597 0.000001005 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000609 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 0.000000064 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 90 DE= 6.59D-11 DEPred=-2.58D-11 R=-2.56D+00 Trust test=-2.56D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00294 0.00323 0.00411 0.00605 Eigenvalues --- 0.00806 0.00961 0.01140 0.01410 0.01638 Eigenvalues --- 0.01806 0.01925 0.02047 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02180 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02251 0.02262 0.02275 0.02297 0.02421 Eigenvalues --- 0.02497 0.02520 0.03256 0.04663 0.04685 Eigenvalues --- 0.04956 0.05152 0.05472 0.05554 0.05597 Eigenvalues --- 0.05820 0.05975 0.06757 0.06914 0.07312 Eigenvalues --- 0.07454 0.08571 0.08616 0.09843 0.12774 Eigenvalues --- 0.15082 0.15602 0.15777 0.15835 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16085 0.16183 0.16857 0.18332 Eigenvalues --- 0.19039 0.19409 0.20906 0.22028 0.22164 Eigenvalues --- 0.22385 0.22964 0.23276 0.23407 0.23994 Eigenvalues --- 0.24342 0.24548 0.24808 0.24951 0.25007 Eigenvalues --- 0.25150 0.25311 0.25817 0.26126 0.26965 Eigenvalues --- 0.27811 0.29571 0.29837 0.30700 0.31502 Eigenvalues --- 0.32901 0.33676 0.34456 0.34506 0.34553 Eigenvalues --- 0.34660 0.34700 0.34819 0.35337 0.35420 Eigenvalues --- 0.35426 0.35469 0.35493 0.35495 0.35663 Eigenvalues --- 0.35798 0.35971 0.36040 0.36622 0.36973 Eigenvalues --- 0.40292 0.40436 0.41075 0.42011 0.42455 Eigenvalues --- 0.43017 0.44550 0.45515 0.46062 0.46743 Eigenvalues --- 0.46863 0.46966 0.47565 0.47767 0.48081 Eigenvalues --- 0.48315 0.49063 0.49367 0.51087 0.51831 Eigenvalues --- 0.52594 0.54017 0.54398 0.56542 0.59642 Eigenvalues --- 0.63335 0.68275 1.26534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-7.47303469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77722162D-03 Quartic linear search produced a step of -0.88472. Iteration 1 RMS(Cart)= 0.00003392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 -0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 -0.00000 0.00000 2.54839 R8 2.54074 -0.00000 -0.00000 0.00000 -0.00000 2.54074 R9 2.73038 0.00000 -0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 0.00000 2.56473 R12 2.49733 -0.00000 -0.00000 0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 -0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 -0.00000 0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 -0.00000 0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 -0.00000 0.00000 2.04451 R17 2.04310 -0.00000 -0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 -0.00000 0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 -0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 -0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 -0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 -0.00000 0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 -0.00000 0.00000 -0.00000 2.84073 R25 2.06639 0.00000 -0.00000 0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 -0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 -0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 -0.00000 0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 0.00000 2.69988 R33 2.65017 -0.00000 -0.00000 0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 0.00000 0.00000 -0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 -0.00000 0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 -0.00000 0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 -0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 0.00000 2.12161 A11 2.15158 -0.00000 -0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 -0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 -0.00000 0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 0.00000 0.00000 -0.00000 0.00000 1.96622 A16 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 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 0.000201 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.548479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964508 7.976728 6.695590 2 9 0 -1.994329 10.815304 2.800165 3 9 0 2.387432 9.359502 -0.035674 4 8 0 1.081006 8.426304 4.480074 5 7 0 1.111723 11.204390 5.090344 6 7 0 2.122933 10.931864 5.939914 7 7 0 2.690440 12.624083 4.552354 8 7 0 -0.489789 7.380852 6.490492 9 7 0 3.765623 4.212203 11.970154 10 6 0 3.042706 11.807990 5.577963 11 6 0 1.467065 12.210279 4.272052 12 6 0 -0.110320 10.433973 5.116351 13 6 0 -0.055212 9.193690 4.184462 14 6 0 -1.352949 8.342993 4.379185 15 6 0 -1.366352 7.119122 3.456256 16 6 0 -1.476127 7.894296 5.808608 17 6 0 -2.183980 7.277351 8.050624 18 6 0 -0.864732 7.031727 7.769223 19 6 0 2.980444 4.692249 11.259926 20 6 0 0.122831 6.437033 8.679355 21 6 0 -0.115412 6.360095 10.059238 22 6 0 0.815453 5.786424 10.908636 23 6 0 2.015157 5.281934 10.387162 24 6 0 2.268657 5.359971 9.011458 25 6 0 1.327999 5.933006 8.170796 26 6 0 0.069228 9.646553 2.735068 27 6 0 1.185626 9.289127 1.978593 28 6 0 1.300301 9.719490 0.666066 29 6 0 0.336650 10.505364 0.054536 30 6 0 -0.781838 10.868908 0.796902 31 6 0 -0.894624 10.438578 2.108517 32 1 0 4.000359 11.863013 6.078356 33 1 0 0.811841 12.606953 3.509005 34 1 0 0.897433 7.979328 5.329612 35 1 0 -2.211483 8.977556 4.142630 36 1 0 -2.733973 7.070014 8.957426 37 1 0 -1.029298 6.766729 10.479631 38 1 0 0.623721 5.733880 11.974878 39 1 0 3.197013 4.969325 8.608657 40 1 0 1.518826 5.987098 7.104859 41 1 0 1.958418 8.674984 2.423761 42 1 0 0.460288 10.822974 -0.974644 43 1 0 -1.568515 11.481850 0.371009 44 1 0 -0.941629 11.084349 4.839501 45 1 0 -0.251102 10.109703 6.148900 46 1 0 -0.485593 6.498869 3.638243 47 1 0 -2.260928 6.517508 3.635826 48 1 0 -1.365839 7.427492 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916614 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634308 4.241120 4.792660 0.000000 5 N 5.441532 3.878642 5.595276 2.844492 0.000000 6 N 5.931773 5.179136 6.184653 3.081326 1.348549 7 N 7.626913 5.318731 5.639087 4.496315 2.190276 8 N 2.553697 5.260951 7.401641 2.757199 4.375465 9 N 9.342769 12.683323 13.135220 9.003728 10.161971 10 C 7.212092 5.837235 6.159335 4.060717 2.081057 11 C 6.590548 4.011690 5.246953 3.809301 1.344500 12 C 4.083924 3.009920 5.825514 2.419678 1.444856 13 C 4.031223 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874923 2.437470 3.842909 15 C 3.712529 3.806122 5.594977 2.957447 5.049804 16 C 1.734592 4.225109 7.157482 2.930353 4.262581 17 C 1.713029 6.334066 9.519526 4.972831 5.920013 18 C 2.540625 6.346888 8.769922 4.068076 5.337967 19 C 8.183117 11.567528 12.236236 7.969782 9.163178 20 C 3.979654 7.629974 9.466836 4.744393 6.048686 21 C 4.695208 8.722004 10.824413 6.068584 7.047195 22 C 6.069209 9.946447 11.619635 6.954560 7.955794 23 C 6.759192 10.210616 11.198244 6.756729 7.996747 24 C 6.292589 9.301283 9.892470 5.598782 7.132381 25 C 4.977815 7.982378 8.955971 4.460826 6.109292 26 C 5.260951 2.372442 3.624015 2.357488 3.010146 27 C 6.418415 3.621645 2.346607 2.648171 3.654681 28 C 7.588213 4.075509 1.343088 4.033246 4.670624 29 C 7.835511 3.614969 2.350925 4.945901 5.142834 30 C 6.922664 2.342237 3.607737 4.796067 4.704442 31 C 5.602353 1.352646 4.066185 3.684650 3.674669 32 H 7.999597 6.912345 6.800770 4.784150 3.123167 33 H 6.771567 3.403975 5.058970 4.300378 2.134888 34 H 4.096399 4.775264 5.736835 0.977345 3.241018 35 H 2.843643 2.286195 6.225282 3.355329 4.111041 36 H 2.447688 7.244731 10.599358 6.036578 6.843739 37 H 4.419060 8.734782 11.356414 6.572842 7.302138 38 H 6.765843 10.809736 12.669221 7.976863 8.806896 39 H 7.118190 9.739819 9.729005 5.785619 7.456742 40 H 4.922033 7.360993 7.944482 3.609835 5.607507 41 H 6.555249 4.510749 2.588713 2.249470 3.771665 42 H 8.869207 4.502709 2.595631 5.990264 6.111786 43 H 7.364442 2.554682 4.507690 5.765478 5.434408 44 H 4.146615 2.310725 6.150210 3.359381 2.072097 45 H 3.494427 3.840669 6.765620 2.719067 2.043569 46 H 4.204338 4.648684 5.471303 2.622579 5.177059 47 H 3.462153 4.386394 6.569939 3.940151 5.954600 48 H 4.608849 3.467870 4.877589 3.358346 5.253442 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442875 6.431306 0.000000 9 N 9.176932 11.266744 7.627291 0.000000 10 C 1.320828 1.357194 5.736791 9.953828 0.000000 11 C 2.201424 1.321532 5.663401 11.336373 2.085638 12 C 2.431784 3.599852 3.369541 10.035337 3.470243 13 C 3.293505 4.409257 2.965301 10.001549 4.286433 14 C 4.606504 5.891240 2.475556 10.044203 5.724076 15 C 5.734167 6.925575 3.169141 10.357307 6.776940 16 C 4.711401 6.427234 1.304398 8.888105 5.982479 17 C 6.029930 8.036504 2.305430 7.756006 7.345678 18 C 5.242479 7.366271 1.377543 6.858405 6.548464 19 C 8.244431 10.391805 6.482176 1.162487 9.106170 20 C 5.631026 7.867932 2.461142 5.389727 6.855033 21 C 6.548290 8.799780 3.730690 4.829853 7.728848 22 C 7.271400 9.522158 4.875024 3.508347 8.344818 23 C 7.191060 9.402561 5.085691 2.591201 8.171514 24 C 6.364088 8.533982 4.248324 3.508869 7.346086 25 C 5.531486 7.727864 2.867757 4.830973 6.646686 26 C 4.017557 4.363366 4.421438 11.335004 4.647089 27 C 4.389669 4.473326 5.177427 11.500557 4.769579 28 C 5.473577 5.047016 6.526683 12.813681 5.614672 29 C 6.165256 5.500878 7.201881 13.904808 6.287116 30 C 5.906965 5.407474 6.683472 13.777979 6.194156 31 C 4.901896 4.858133 5.358665 12.559361 5.423552 32 H 2.100222 2.150303 6.357755 9.659362 1.081906 33 H 3.230202 2.148954 6.155943 12.279565 3.145742 34 H 3.254503 5.039123 1.905308 8.155645 4.395740 35 H 5.082983 6.123225 3.320565 10.940956 6.138244 36 H 6.899913 8.926175 3.349440 7.712871 8.199951 37 H 6.920545 9.125659 4.072032 5.633697 8.125384 38 H 8.104780 10.336348 5.833602 3.490999 9.146956 39 H 6.620250 8.677876 4.888209 3.492307 7.481728 40 H 5.115931 7.206770 2.520819 5.645303 6.207769 41 H 4.181376 4.545563 4.920040 10.691868 4.576068 42 H 7.112479 6.226177 8.275210 14.906218 7.111667 43 H 6.703877 6.076762 7.445126 14.691527 6.962909 44 H 3.259709 3.955396 4.079929 10.964982 4.116298 45 H 2.521045 4.186136 2.760486 9.208778 3.749576 46 H 5.635028 6.959959 2.985504 9.629248 6.663195 47 H 6.634275 7.914943 3.468633 10.540151 7.738839 48 H 6.076768 6.932282 4.175764 11.318403 6.976617 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552339 0.000000 14 C 4.787468 2.541601 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445282 2.965570 2.518983 1.503247 2.479214 17 C 7.207046 4.782707 4.811570 3.912246 4.669236 18 C 6.669699 4.379743 4.263791 3.667442 4.342919 19 C 10.375040 8.959003 8.918540 8.913519 9.256436 20 C 7.386586 5.359560 5.275881 4.929713 5.473909 21 C 8.379762 6.405360 6.522720 6.142180 6.763161 22 C 9.259307 7.483805 7.588282 7.339737 7.878726 23 C 9.257264 7.670894 7.619826 7.537241 7.927630 24 C 8.368467 6.824726 6.587689 6.593361 6.867909 25 C 7.390784 5.626464 5.332559 5.231809 5.558173 26 C 3.299842 2.514513 1.523586 2.534754 2.994814 27 C 3.724553 3.582690 2.532715 3.619720 3.661283 28 C 4.385770 4.722856 3.806967 4.766732 4.653828 29 C 4.687432 5.082012 4.350900 5.121833 5.092990 30 C 4.351266 4.392920 3.848365 4.420313 4.634082 31 C 3.660244 3.108411 2.562013 3.123695 3.613546 32 H 3.130640 4.457050 5.211504 6.628395 7.627680 33 H 1.081162 2.855834 3.585860 4.860543 5.904540 34 H 4.398166 2.662016 1.921867 2.469774 3.061721 35 H 4.898874 2.735721 2.167480 1.093485 2.153864 36 H 8.125501 5.740525 5.870855 4.948534 5.668833 37 H 8.625433 6.561857 6.816753 6.309104 7.040282 38 H 10.098935 8.346800 8.551129 8.270988 8.856986 39 H 8.615699 7.279906 6.927894 7.069103 7.210629 40 H 6.837795 5.136436 4.613950 4.607237 4.787279 41 H 4.019442 3.824103 2.724671 3.859929 3.813247 42 H 5.519605 6.130019 5.434767 6.172651 6.057063 43 H 4.996348 5.073721 4.697679 5.095524 5.347243 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732621 4.175846 46 H 6.069167 4.220269 2.783099 2.168432 1.092506 47 H 6.834498 4.706991 3.511144 2.170117 1.092910 48 H 5.863052 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715869 1.402411 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240609 5.749115 10.280735 6.755623 27 C 4.868212 7.229871 6.544556 10.511698 7.359632 28 C 6.122551 8.522673 7.897233 11.845923 8.739208 29 C 6.573673 8.983933 8.545517 12.897391 9.538581 30 C 5.869204 8.214729 7.958901 12.719306 9.088070 31 C 4.527935 6.853060 6.606900 11.479753 7.760380 32 H 6.768706 7.947589 7.061832 8.905545 7.158329 33 H 5.721199 7.616161 7.214119 11.288142 8.079305 34 H 2.422902 4.170345 3.155135 7.093126 3.768217 35 H 2.118887 4.261909 4.330377 9.796727 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939272 37 H 4.825921 2.737535 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674003 3.406726 39 H 6.183362 5.881621 4.632053 2.674490 3.407309 40 H 3.779869 4.033608 2.685885 4.591029 2.151809 41 H 4.884953 7.125618 6.264538 9.746001 6.892769 42 H 7.638021 10.050824 9.622081 13.914801 10.608961 43 H 6.515103 8.776850 8.662129 13.614706 9.866075 44 H 3.376581 5.133028 5.001293 9.872358 6.121691 45 H 2.554313 3.921070 3.532128 8.118761 4.475660 46 H 2.763848 4.791624 4.182425 8.565474 5.078072 47 H 2.689319 4.480370 4.393035 9.430294 5.579065 48 H 3.434345 5.703680 5.399192 10.233752 6.521350 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029842 9.069987 9.021701 7.912354 6.702393 27 C 8.693028 9.599563 9.351457 8.128494 7.044656 28 C 10.075786 10.982456 10.709931 9.465130 8.405903 29 C 10.838896 11.845216 11.698921 10.508766 9.368185 30 C 10.323003 11.429355 11.445984 10.350500 9.120792 31 C 8.969680 10.099951 10.178103 9.135053 7.873466 32 H 7.941605 8.390480 8.112794 7.341078 6.832627 33 H 9.098824 10.063507 10.119927 9.215099 8.157223 34 H 5.100699 5.995086 5.839867 4.721999 3.527768 35 H 6.800799 8.069975 8.397397 7.540826 6.166306 36 H 2.928282 4.248912 5.272154 5.287104 4.290826 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243785 9.035666 8.656314 7.381282 6.398772 42 H 11.916177 12.911442 12.736223 11.525487 10.406910 43 H 11.054667 12.213221 12.312797 11.263154 10.000806 44 H 7.088503 8.245590 8.554949 7.776867 6.541030 45 H 5.419291 6.517927 6.812206 6.091254 4.901675 46 H 6.433154 7.420170 7.299493 6.144463 4.914606 47 H 6.774086 7.930471 8.086537 7.124216 5.812744 48 H 7.825951 8.928228 8.927643 7.816065 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616410 5.599613 6.417000 7.179999 7.193846 33 H 3.148717 3.672853 4.081462 4.071343 3.593900 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762324 4.039861 4.996959 5.053681 4.100609 36 H 7.294808 8.306131 9.593839 10.024559 9.210677 37 H 8.335370 9.139803 10.509609 11.159112 10.518762 38 H 10.049406 10.624557 12.009666 12.843053 12.381084 39 H 8.133791 8.164809 9.447028 10.583118 10.566923 40 H 5.881158 6.106800 7.445573 8.456909 8.301533 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991595 4.930177 4.986492 4.051488 45 H 3.459967 4.486534 5.711443 6.135411 5.431571 46 H 3.321365 3.651430 4.732404 5.437925 5.220940 47 H 4.003988 4.723031 5.635115 5.956177 5.402026 48 H 2.662832 3.187472 3.923726 4.232044 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461386 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027105 4.973616 0.000000 35 H 2.829544 7.117576 4.765973 3.474298 0.000000 36 H 7.850986 8.752891 8.539074 5.212964 5.205187 37 H 9.142000 8.404806 9.278342 5.630753 6.814902 38 H 11.035607 9.150788 10.906215 7.019723 8.938899 39 H 9.429000 7.387199 9.488354 5.010022 8.078560 40 H 7.113638 6.460501 7.566536 2.739819 5.624308 41 H 3.368901 5.262045 4.237071 3.170741 4.520414 42 H 3.389606 7.959812 4.838313 6.929723 6.060563 43 H 2.135761 7.983199 4.096214 6.552580 4.572748 44 H 2.806689 5.154059 2.676416 3.641911 2.556704 45 H 4.104507 4.599347 3.786179 2.555164 3.024892 46 H 4.246019 7.406210 6.245696 2.639175 3.062187 47 H 4.424280 8.587438 6.821974 3.870539 2.512196 48 H 3.062406 7.870324 5.725512 3.736735 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305429 0.000000 38 H 4.707906 2.456626 0.000000 39 H 6.301676 4.959124 4.305556 0.000000 40 H 4.763509 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801416 10.082428 7.315666 5.415778 42 H 11.087562 12.242238 13.914586 11.558310 9.475472 43 H 9.723638 11.167244 13.133728 11.531786 9.223269 44 H 6.023677 7.103562 9.054912 8.290260 6.096528 45 H 4.826197 5.525965 7.338607 6.660585 4.587197 46 H 5.803028 6.868184 8.444837 6.372292 4.036958 47 H 5.371076 6.958210 8.858615 7.544206 5.157719 48 H 6.700415 8.105697 9.917322 8.081541 5.697125 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477847 5.986482 4.529725 0.000000 45 H 4.562572 7.194422 6.082959 1.772368 0.000000 46 H 3.490506 6.393067 6.056206 4.762102 4.404146 47 H 4.891492 6.870116 5.981902 4.903613 4.822738 48 H 3.550658 5.128918 4.541796 4.411930 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303220 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562027150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000031 -0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= 0.000049 0.000004 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2449 1405. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 0.000000617 0.000000184 2 9 0.000000308 0.000001082 0.000000653 3 9 -0.000000344 0.000000472 -0.000000071 4 8 -0.000000119 -0.000000012 -0.000000074 5 7 0.000000675 -0.000000052 0.000000425 6 7 0.000000696 -0.000000551 0.000000315 7 7 0.000000914 -0.000000483 0.000000536 8 7 -0.000000335 0.000000038 -0.000000251 9 7 -0.000000493 -0.000002035 -0.000001177 10 6 0.000000863 -0.000000707 0.000000322 11 6 0.000000852 -0.000000083 0.000000451 12 6 0.000000415 0.000000124 0.000000374 13 6 -0.000000015 0.000000340 0.000000081 14 6 -0.000000123 0.000000677 0.000000210 15 6 -0.000000579 0.000000767 -0.000000086 16 6 -0.000000010 0.000000340 0.000000055 17 6 -0.000000048 0.000000256 0.000000107 18 6 -0.000000118 -0.000000180 -0.000000102 19 6 -0.000000263 -0.000001820 -0.000000836 20 6 -0.000000190 -0.000000518 -0.000000322 21 6 -0.000000132 -0.000000806 -0.000000369 22 6 -0.000000218 -0.000001054 -0.000000564 23 6 -0.000000343 -0.000001319 -0.000000784 24 6 -0.000000475 -0.000001139 -0.000000829 25 6 -0.000000359 -0.000000639 -0.000000567 26 6 0.000000028 0.000000570 0.000000202 27 6 -0.000000224 0.000000422 0.000000094 28 6 -0.000000155 0.000000581 0.000000162 29 6 -0.000000041 0.000000994 0.000000320 30 6 0.000000098 0.000001140 0.000000546 31 6 0.000000220 0.000000883 0.000000536 32 1 0.000000922 -0.000001059 0.000000229 33 1 0.000000859 0.000000227 0.000000694 34 1 -0.000000145 -0.000000093 -0.000000182 35 1 -0.000000003 0.000000907 0.000000361 36 1 -0.000000011 0.000000186 0.000000082 37 1 0.000000058 -0.000000558 -0.000000178 38 1 -0.000000049 -0.000001255 -0.000000514 39 1 -0.000000578 -0.000001322 -0.000000947 40 1 -0.000000492 -0.000000620 -0.000000584 41 1 -0.000000270 0.000000143 -0.000000156 42 1 -0.000000065 0.000001136 0.000000394 43 1 0.000000234 0.000001418 0.000000723 44 1 0.000000626 0.000000473 0.000000598 45 1 0.000000484 -0.000000023 0.000000345 46 1 -0.000000732 0.000000552 -0.000000295 47 1 -0.000000706 0.000000997 -0.000000095 48 1 -0.000000602 0.000000988 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000604 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 0.000000027 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 91 DE= -4.05D-11 DEPred=-2.55D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00297 0.00323 0.00413 0.00616 Eigenvalues --- 0.00802 0.00958 0.01135 0.01412 0.01637 Eigenvalues --- 0.01806 0.01925 0.02045 0.02078 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02250 0.02262 0.02274 0.02298 0.02419 Eigenvalues --- 0.02497 0.02519 0.03254 0.04663 0.04686 Eigenvalues --- 0.04930 0.05149 0.05472 0.05555 0.05595 Eigenvalues --- 0.05801 0.05960 0.06758 0.06907 0.07299 Eigenvalues --- 0.07458 0.08564 0.08618 0.09835 0.12778 Eigenvalues --- 0.15111 0.15609 0.15761 0.15834 0.15961 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16018 0.16084 0.16185 0.16868 0.18278 Eigenvalues --- 0.19023 0.19404 0.20888 0.22023 0.22120 Eigenvalues --- 0.22375 0.22962 0.23275 0.23395 0.24001 Eigenvalues --- 0.24338 0.24553 0.24810 0.24950 0.25005 Eigenvalues --- 0.25150 0.25316 0.25818 0.26115 0.26986 Eigenvalues --- 0.27817 0.29572 0.29853 0.30718 0.31511 Eigenvalues --- 0.32912 0.33676 0.34455 0.34506 0.34555 Eigenvalues --- 0.34654 0.34692 0.34819 0.35337 0.35420 Eigenvalues --- 0.35426 0.35470 0.35493 0.35495 0.35663 Eigenvalues --- 0.35793 0.35971 0.36046 0.36627 0.36967 Eigenvalues --- 0.40276 0.40429 0.41067 0.42007 0.42455 Eigenvalues --- 0.43026 0.44523 0.45516 0.46050 0.46749 Eigenvalues --- 0.46862 0.46970 0.47570 0.47756 0.48080 Eigenvalues --- 0.48312 0.49087 0.49334 0.51087 0.51801 Eigenvalues --- 0.52540 0.54012 0.54379 0.56555 0.59644 Eigenvalues --- 0.63418 0.68262 1.26533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.32391563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74502390D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 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0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 -0.00000 0.00000 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D102 0.01503 -0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.436856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976753 6.695600 2 9 0 -1.994332 10.815300 2.800160 3 9 0 2.387431 9.359495 -0.035676 4 8 0 1.081007 8.426310 4.480075 5 7 0 1.111723 11.204393 5.090342 6 7 0 2.122924 10.931874 5.939924 7 7 0 2.690448 12.624076 4.552351 8 7 0 -0.489788 7.380853 6.490493 9 7 0 3.765622 4.212186 11.970147 10 6 0 3.042702 11.807993 5.577974 11 6 0 1.467075 12.210272 4.272042 12 6 0 -0.110323 10.433978 5.116346 13 6 0 -0.055213 9.193693 4.184461 14 6 0 -1.352949 8.342996 4.379188 15 6 0 -1.366353 7.119122 3.456262 16 6 0 -1.476125 7.894303 5.808612 17 6 0 -2.183973 7.277375 8.050633 18 6 0 -0.864729 7.031735 7.769228 19 6 0 2.980443 4.692236 11.259921 20 6 0 0.122832 6.437035 8.679357 21 6 0 -0.115423 6.360065 10.059236 22 6 0 0.815441 5.786390 10.908632 23 6 0 2.015157 5.281926 10.387160 24 6 0 2.268668 5.359994 9.011460 25 6 0 1.328011 5.933034 8.170800 26 6 0 0.069226 9.646552 2.735065 27 6 0 1.185624 9.289124 1.978592 28 6 0 1.300299 9.719484 0.666063 29 6 0 0.336647 10.505355 0.054531 30 6 0 -0.781842 10.868900 0.796896 31 6 0 -0.894627 10.438574 2.108512 32 1 0 4.000351 11.863020 6.078376 33 1 0 0.811860 12.606939 3.508983 34 1 0 0.897433 7.979333 5.329612 35 1 0 -2.211484 8.977557 4.142632 36 1 0 -2.733964 7.070051 8.957440 37 1 0 -1.029319 6.766677 10.479629 38 1 0 0.623699 5.733822 11.974870 39 1 0 3.197033 4.969367 8.608659 40 1 0 1.518848 5.987149 7.104866 41 1 0 1.958418 8.674984 2.423760 42 1 0 0.460284 10.822962 -0.974650 43 1 0 -1.568519 11.481839 0.371001 44 1 0 -0.941629 11.084356 4.839492 45 1 0 -0.251108 10.109711 6.148895 46 1 0 -0.485593 6.498870 3.638249 47 1 0 -2.260929 6.517508 3.635835 48 1 0 -1.365842 7.427489 2.407928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916608 0.000000 3 F 8.710065 5.418595 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441518 3.878648 5.595279 2.844488 0.000000 6 N 5.931751 5.179142 6.184670 3.081331 1.348549 7 N 7.626898 5.318741 5.639087 4.496306 2.190275 8 N 2.553697 5.260954 7.401642 2.757201 4.375468 9 N 9.342771 12.683330 13.135220 9.003732 10.161981 10 C 7.212072 5.837243 6.159350 4.060716 2.081057 11 C 6.590537 4.011698 5.246944 3.809290 1.344500 12 C 4.083912 3.009920 5.825514 2.419677 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712536 3.806121 5.594979 2.957449 5.049804 16 C 1.734592 4.225109 7.157482 2.930352 4.262578 17 C 1.713029 6.334063 9.519525 4.972829 5.920001 18 C 2.540625 6.346889 8.769922 4.068077 5.337964 19 C 8.183119 11.567535 12.236237 7.969785 9.163188 20 C 3.979654 7.629977 9.466836 4.744395 6.048689 21 C 4.695207 8.722018 10.824422 6.068595 7.047220 22 C 6.069208 9.946461 11.619643 6.954570 7.955818 23 C 6.759193 10.210622 11.198244 6.756733 7.996754 24 C 6.292590 9.301279 9.892461 5.598775 7.132369 25 C 4.977817 7.982372 8.955962 4.460817 6.109274 26 C 5.260947 2.372442 3.624014 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648171 3.654683 28 C 7.588211 4.075509 1.343088 4.033246 4.670627 29 C 7.835509 3.614969 2.350925 4.945901 5.142839 30 C 6.922661 2.342237 3.607737 4.796067 4.704448 31 C 5.602349 1.352646 4.066185 3.684650 3.674674 32 H 7.999574 6.912354 6.800792 4.784152 3.123167 33 H 6.771561 3.403985 5.058945 4.300362 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241016 35 H 2.843640 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244725 10.599357 6.036575 6.843723 37 H 4.419059 8.734806 11.356431 6.572861 7.302177 38 H 6.765841 10.809756 12.669234 7.976878 8.806932 39 H 7.118192 9.739808 9.728988 5.785605 7.456716 40 H 4.922036 7.360976 7.944463 3.609811 5.607468 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111792 43 H 7.364438 2.554682 4.507690 5.765478 5.434414 44 H 4.146606 2.310725 6.150207 3.359381 2.072098 45 H 3.494409 3.840666 6.765621 2.719068 2.043568 46 H 4.204345 4.648683 5.471304 2.622581 5.177059 47 H 3.462163 4.386393 6.569942 3.940152 5.954600 48 H 4.608854 3.467868 4.877592 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442875 6.431305 0.000000 9 N 9.176942 11.266748 7.627292 0.000000 10 C 1.320828 1.357194 5.736790 9.953833 0.000000 11 C 2.201424 1.321532 5.663402 11.336380 2.085638 12 C 2.431783 3.599852 3.369548 10.035350 3.470243 13 C 3.293510 4.409255 2.965304 10.001555 4.286435 14 C 4.606504 5.891239 2.475556 10.044204 5.724076 15 C 5.734170 6.925573 3.169137 10.357301 6.776942 16 C 4.711394 6.427229 1.304397 8.888105 5.982472 17 C 6.029910 8.036490 2.305430 7.756007 7.345658 18 C 5.242471 7.366265 1.377543 6.858406 6.548454 19 C 8.244440 10.391808 6.482176 1.162487 9.106174 20 C 5.631024 7.867929 2.461142 5.389728 6.855028 21 C 6.548310 8.799803 3.730695 4.829853 7.728867 22 C 7.271421 9.522180 4.875027 3.508347 8.344838 23 C 7.191066 9.402562 5.085691 2.591201 8.171516 24 C 6.364073 8.533958 4.248321 3.508869 7.346064 25 C 5.531464 7.727836 2.867753 4.830974 6.646658 26 C 4.017568 4.363369 4.421440 11.335009 4.647098 27 C 4.389683 4.473325 5.177428 11.500560 4.769590 28 C 5.473592 5.047019 6.526684 12.813683 5.614687 29 C 6.165271 5.500886 7.201883 13.904811 6.287132 30 C 5.906977 5.407485 6.683474 13.777983 6.194170 31 C 4.901906 4.858141 5.358667 12.559366 5.423563 32 H 2.100222 2.150303 6.357752 9.659365 1.081906 33 H 3.230202 2.148954 6.155945 12.279572 3.145742 34 H 3.254506 5.039115 1.905310 8.155649 4.395738 35 H 5.082982 6.123227 3.320565 10.940958 6.138245 36 H 6.899887 8.926155 3.349440 7.712874 8.199925 37 H 6.920579 9.125700 4.072040 5.633696 8.125420 38 H 8.104813 10.336384 5.833606 3.491000 9.146990 39 H 6.620222 8.677836 4.888205 3.492308 7.481690 40 H 5.115887 7.206718 2.520811 5.645303 6.207718 41 H 4.181390 4.545558 4.920041 10.691869 4.576077 42 H 7.112494 6.226186 8.275211 14.906221 7.111684 43 H 6.703888 6.076775 7.445128 14.691532 6.962924 44 H 3.259706 3.955398 4.079939 10.964998 4.116297 45 H 2.521041 4.186136 2.760494 9.208795 3.749573 46 H 5.635033 6.959955 2.985500 9.629241 6.663197 47 H 6.634276 7.914942 3.468627 10.540141 7.738840 48 H 6.076775 6.932284 4.175761 11.318398 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380056 1.552338 0.000000 14 C 4.787467 2.541600 1.563881 0.000000 15 C 5.883334 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965569 2.518982 1.503247 2.479214 17 C 7.207037 4.782700 4.811568 3.912245 4.669239 18 C 6.669697 4.379745 4.263793 3.667443 4.342918 19 C 10.375047 8.959015 8.918546 8.913519 9.256431 20 C 7.386587 5.359568 5.275884 4.929714 5.473906 21 C 8.379787 6.405385 6.522734 6.142185 6.763155 22 C 9.259331 7.483829 7.588295 7.339741 7.878720 23 C 9.257269 7.670905 7.619831 7.537242 7.927625 24 C 8.368449 6.824722 6.587685 6.593357 6.867906 25 C 7.390762 5.626455 5.332551 5.231805 5.558172 26 C 3.299839 2.514513 1.523586 2.534754 2.994814 27 C 3.724545 3.582690 2.532715 3.619720 3.661285 28 C 4.385763 4.722856 3.806966 4.766733 4.653829 29 C 4.687431 5.082012 4.350900 5.121834 5.092991 30 C 4.351270 4.392920 3.848364 4.420313 4.634082 31 C 3.660248 3.108411 2.562013 3.123695 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627684 33 H 1.081162 2.855834 3.585852 4.860541 5.904534 34 H 4.398158 2.662018 1.921868 2.469773 3.061720 35 H 4.898876 2.735719 2.167480 1.093485 2.153864 36 H 8.125488 5.740515 5.870851 4.948534 5.668838 37 H 8.625476 6.561894 6.816775 6.309113 7.040277 38 H 10.098972 8.346833 8.551146 8.270993 8.856978 39 H 8.615666 7.279892 6.927883 7.069097 7.210627 40 H 6.837750 5.136409 4.613931 4.607229 4.787281 41 H 4.019430 3.824103 2.724671 3.859930 3.813249 42 H 5.519605 6.130019 5.434766 6.172652 6.057064 43 H 4.996356 5.073721 4.697679 5.095524 5.347243 44 H 2.718739 1.091196 2.188471 2.810003 4.220994 45 H 3.299558 1.091388 2.176342 2.732618 4.175843 46 H 6.069161 4.220270 2.783100 2.168432 1.092506 47 H 6.834495 4.706990 3.511145 2.170116 1.092910 48 H 5.863050 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975348 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749116 10.280739 6.755626 27 C 4.868212 7.229870 6.544556 10.511700 7.359633 28 C 6.122551 8.522672 7.897233 11.845925 8.739210 29 C 6.573673 8.983932 8.545518 12.897394 9.538583 30 C 5.869204 8.214727 7.958902 12.719311 9.088072 31 C 4.527935 6.853058 6.606901 11.479758 7.760383 32 H 6.768698 7.947566 7.061819 8.905547 7.158321 33 H 5.721198 7.616157 7.214120 11.288149 8.079309 34 H 2.422900 4.170343 3.155135 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603777 2.939273 37 H 4.825927 2.737527 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779864 4.033615 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050823 9.622082 13.914803 10.608963 43 H 6.515103 8.776848 8.662130 13.614711 9.866078 44 H 3.376584 5.133026 5.001300 9.872373 6.121702 45 H 2.554309 3.921059 3.532130 8.118777 4.475669 46 H 2.763849 4.791628 4.182424 8.565467 5.078068 47 H 2.689319 4.480375 4.393033 9.430285 5.579060 48 H 3.434345 5.703683 5.399191 10.233747 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029855 9.069999 9.021705 7.912348 6.702385 27 C 8.693039 9.599573 9.351458 8.128486 7.044647 28 C 10.075796 10.982465 10.709933 9.465122 8.405894 29 C 10.838908 11.845226 11.698924 10.508759 9.368177 30 C 10.323016 11.429367 11.445988 10.350494 9.120785 31 C 8.969694 10.099963 10.178107 9.135048 7.873458 32 H 7.941621 8.390498 8.112793 7.341053 6.832596 33 H 9.098851 10.063533 10.119933 9.215083 8.157202 34 H 5.100710 5.995096 5.839871 4.721994 3.527759 35 H 6.800804 8.069980 8.397399 7.540823 6.166302 36 H 2.928275 4.248908 5.272157 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243795 9.035675 8.656315 7.381274 6.398763 42 H 11.916188 12.911452 12.736225 11.525479 10.406902 43 H 11.054680 12.213233 12.312802 11.263149 10.000799 44 H 7.088531 8.245617 8.554963 7.776866 6.541024 45 H 5.419319 6.517954 6.812220 6.091253 4.901668 46 H 6.433146 7.420161 7.299486 6.144460 4.914605 47 H 6.774073 7.930458 8.086529 7.124214 5.812745 48 H 7.825947 8.928223 8.927638 7.816062 6.534595 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616422 5.599630 6.417020 7.180020 7.193864 33 H 3.148705 3.672831 4.081441 4.071329 3.593896 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335391 9.139822 10.509627 11.159133 10.518783 38 H 10.049423 10.624572 12.009680 12.843069 12.381102 39 H 8.133778 8.164794 9.447013 10.583103 10.566910 40 H 5.881139 6.106780 7.445554 8.456891 8.301515 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321365 3.651431 4.732405 5.437926 5.220940 47 H 4.003988 4.723033 5.635117 5.956178 5.402026 48 H 2.662833 3.187475 3.923729 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461399 0.000000 33 H 3.094386 4.161931 0.000000 34 H 4.431121 5.027104 4.973605 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850982 8.752860 8.539067 5.212962 5.205184 37 H 9.142022 8.404839 9.278388 5.630771 6.814913 38 H 11.035626 9.150819 10.906254 7.019737 8.938906 39 H 9.428988 7.387158 9.488321 5.010010 8.078554 40 H 7.113621 6.460448 7.566493 2.739795 5.624300 41 H 3.368901 5.262060 4.237047 3.170741 4.520415 42 H 3.389606 7.959835 4.838300 6.929723 6.060565 43 H 2.135762 7.983216 4.096216 6.552579 4.572749 44 H 2.806687 5.154058 2.676422 3.641914 2.556706 45 H 4.104505 4.599344 3.786183 2.555168 3.024887 46 H 4.246018 7.406215 6.245687 2.639174 3.062187 47 H 4.424280 8.587440 6.821971 3.870537 2.512196 48 H 3.062406 7.870333 5.725505 3.736734 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305409 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301686 4.959123 4.305556 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801433 10.082441 7.315650 5.415757 42 H 11.087560 12.242258 13.914602 11.558295 9.475454 43 H 9.723634 11.167267 13.133747 11.531773 9.223253 44 H 6.023671 7.103604 9.054949 8.290249 6.096506 45 H 4.826182 5.526006 7.338643 6.660574 4.587172 46 H 5.803035 6.868176 8.444826 6.372291 4.036964 47 H 5.371084 6.958194 8.858598 7.544208 5.157729 48 H 6.700420 8.105694 9.917316 8.081538 5.697125 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490508 6.393067 6.056205 4.762104 4.404146 47 H 4.891494 6.870117 5.981902 4.903615 4.822735 48 H 3.550662 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562125972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000033 0.000001 0.000004 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2988 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3100. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1329 707. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 0.000000605 0.000000290 2 9 0.000000304 0.000001089 0.000000668 3 9 -0.000000370 0.000000466 -0.000000040 4 8 -0.000000086 -0.000000008 -0.000000191 5 7 0.000000619 -0.000000177 0.000000387 6 7 0.000000694 -0.000000567 0.000000304 7 7 0.000000943 -0.000000447 0.000000490 8 7 -0.000000071 -0.000000081 0.000000087 9 7 -0.000000456 -0.000002056 -0.000001143 10 6 0.000000857 -0.000000718 0.000000252 11 6 0.000000867 -0.000000035 0.000000605 12 6 0.000000459 0.000000188 0.000000348 13 6 0.000000118 0.000000339 0.000000246 14 6 -0.000000145 0.000000553 0.000000057 15 6 -0.000000581 0.000000823 -0.000000080 16 6 -0.000000174 0.000000499 0.000000096 17 6 0.000000040 0.000000186 -0.000000045 18 6 -0.000000177 -0.000000089 -0.000000144 19 6 -0.000000223 -0.000001842 -0.000000816 20 6 -0.000000233 -0.000000515 -0.000000373 21 6 -0.000000114 -0.000000673 -0.000000477 22 6 -0.000000229 -0.000001062 -0.000000481 23 6 -0.000000420 -0.000001277 -0.000000800 24 6 -0.000000445 -0.000001134 -0.000000944 25 6 -0.000000474 -0.000000733 -0.000000554 26 6 -0.000000017 0.000000544 0.000000274 27 6 -0.000000050 0.000000379 -0.000000042 28 6 -0.000000235 0.000000665 0.000000083 29 6 -0.000000030 0.000000960 0.000000405 30 6 0.000000189 0.000001123 0.000000497 31 6 0.000000051 0.000000995 0.000000387 32 1 0.000000927 -0.000001069 0.000000220 33 1 0.000000852 0.000000230 0.000000712 34 1 -0.000000211 -0.000000150 -0.000000084 35 1 -0.000000035 0.000000939 0.000000333 36 1 0.000000007 0.000000152 0.000000003 37 1 0.000000101 -0.000000551 -0.000000172 38 1 -0.000000021 -0.000001240 -0.000000503 39 1 -0.000000582 -0.000001347 -0.000000919 40 1 -0.000000492 -0.000000636 -0.000000559 41 1 -0.000000278 0.000000119 -0.000000122 42 1 -0.000000069 0.000001126 0.000000428 43 1 0.000000248 0.000001408 0.000000747 44 1 0.000000571 0.000000438 0.000000600 45 1 0.000000479 0.000000036 0.000000370 46 1 -0.000000683 0.000000540 -0.000000270 47 1 -0.000000712 0.000001002 -0.000000092 48 1 -0.000000597 0.000001005 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000606 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 0.000000042 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 92 DE= 3.18D-12 DEPred=-8.44D-12 R=-3.77D-01 Trust test=-3.77D-01 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00291 0.00323 0.00410 0.00606 Eigenvalues --- 0.00810 0.00960 0.01143 0.01410 0.01637 Eigenvalues --- 0.01807 0.01925 0.02049 0.02077 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02187 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02251 0.02262 0.02275 0.02297 0.02420 Eigenvalues --- 0.02496 0.02522 0.03254 0.04660 0.04686 Eigenvalues --- 0.04957 0.05149 0.05472 0.05554 0.05596 Eigenvalues --- 0.05827 0.05977 0.06756 0.06911 0.07303 Eigenvalues --- 0.07453 0.08577 0.08619 0.09843 0.12773 Eigenvalues --- 0.15085 0.15600 0.15778 0.15841 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16084 0.16184 0.16872 0.18355 Eigenvalues --- 0.19037 0.19407 0.20872 0.22028 0.22147 Eigenvalues --- 0.22382 0.22962 0.23271 0.23395 0.23997 Eigenvalues --- 0.24345 0.24551 0.24810 0.24951 0.25005 Eigenvalues --- 0.25153 0.25309 0.25817 0.26128 0.26965 Eigenvalues --- 0.27813 0.29569 0.29840 0.30708 0.31497 Eigenvalues --- 0.32884 0.33683 0.34456 0.34506 0.34550 Eigenvalues --- 0.34661 0.34696 0.34818 0.35336 0.35420 Eigenvalues --- 0.35427 0.35468 0.35494 0.35496 0.35663 Eigenvalues --- 0.35794 0.35971 0.36050 0.36626 0.36970 Eigenvalues --- 0.40281 0.40432 0.41119 0.42020 0.42452 Eigenvalues --- 0.43008 0.44580 0.45517 0.45987 0.46736 Eigenvalues --- 0.46850 0.46964 0.47567 0.47762 0.48079 Eigenvalues --- 0.48304 0.49062 0.49394 0.51093 0.51811 Eigenvalues --- 0.52548 0.54017 0.54380 0.56544 0.59627 Eigenvalues --- 0.63350 0.68250 1.26551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.16868072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77675154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 -0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07520 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D11 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0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.611072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976733 6.695589 2 9 0 -1.994330 10.815300 2.800165 3 9 0 2.387437 9.359512 -0.035673 4 8 0 1.081008 8.426303 4.480072 5 7 0 1.111718 11.204388 5.090348 6 7 0 2.122928 10.931862 5.939916 7 7 0 2.690429 12.624089 4.552364 8 7 0 -0.489788 7.380844 6.490488 9 7 0 3.765622 4.212201 11.970155 10 6 0 3.042699 11.807992 5.577970 11 6 0 1.467057 12.210282 4.272060 12 6 0 -0.110324 10.433967 5.116351 13 6 0 -0.055211 9.193686 4.184460 14 6 0 -1.352947 8.342988 4.379181 15 6 0 -1.366348 7.119117 3.456252 16 6 0 -1.476125 7.894290 5.808604 17 6 0 -2.183976 7.277359 8.050624 18 6 0 -0.864730 7.031727 7.769221 19 6 0 2.980443 4.692248 11.259926 20 6 0 0.122832 6.437033 8.679354 21 6 0 -0.115401 6.360117 10.059239 22 6 0 0.815464 5.786447 10.908638 23 6 0 2.015156 5.281933 10.387162 24 6 0 2.268646 5.359947 9.011455 25 6 0 1.327989 5.932984 8.170792 26 6 0 0.069228 9.646553 2.735067 27 6 0 1.185628 9.289130 1.978593 28 6 0 1.300304 9.719497 0.666067 29 6 0 0.336652 10.505370 0.054538 30 6 0 -0.781837 10.868911 0.796902 31 6 0 -0.894624 10.438578 2.108517 32 1 0 4.000351 11.863016 6.078364 33 1 0 0.811831 12.606957 3.509014 34 1 0 0.897434 7.979323 5.329608 35 1 0 -2.211482 8.977549 4.142626 36 1 0 -2.733967 7.070029 8.957429 37 1 0 -1.029278 6.766771 10.479633 38 1 0 0.623740 5.733922 11.974883 39 1 0 3.196994 4.969283 8.608652 40 1 0 1.518809 5.987059 7.104852 41 1 0 1.958421 8.674988 2.423759 42 1 0 0.460291 10.822983 -0.974642 43 1 0 -1.568515 11.481852 0.371011 44 1 0 -0.941634 11.084343 4.839502 45 1 0 -0.251105 10.109695 6.148899 46 1 0 -0.485588 6.498865 3.638239 47 1 0 -2.260923 6.517501 3.635821 48 1 0 -1.365834 7.427487 2.407919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916608 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634307 4.241120 4.792660 0.000000 5 N 5.441520 3.878642 5.595276 2.844492 0.000000 6 N 5.931762 5.179135 6.184651 3.081326 1.348549 7 N 7.626900 5.318730 5.639092 4.496318 2.190276 8 N 2.553697 5.260952 7.401643 2.757201 4.375466 9 N 9.342769 12.683323 13.135224 9.003730 10.161970 10 C 7.212080 5.837234 6.159335 4.060718 2.081057 11 C 6.590535 4.011689 5.246957 3.809304 1.344501 12 C 4.083912 3.009919 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712535 3.806125 5.594981 2.957447 5.049804 16 C 1.734592 4.225109 7.157483 2.930353 4.262578 17 C 1.713029 6.334060 9.519526 4.972830 5.920000 18 C 2.540625 6.346885 8.769923 4.068076 5.337960 19 C 8.183118 11.567528 12.236240 7.969784 9.163177 20 C 3.979654 7.629971 9.466837 4.744393 6.048681 21 C 4.695208 8.721995 10.824409 6.068577 7.047174 22 C 6.069209 9.946439 11.619632 6.954554 7.955776 23 C 6.759192 10.210615 11.198247 6.756730 7.996744 24 C 6.292588 9.301288 9.892479 5.598790 7.132394 25 C 4.977814 7.982384 8.955981 4.460836 6.109306 26 C 5.260948 2.372442 3.624015 2.357488 3.010147 27 C 6.418414 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033246 4.670624 29 C 7.835509 3.614970 2.350925 4.945901 5.142833 30 C 6.922661 2.342237 3.607737 4.796067 4.704441 31 C 5.602349 1.352646 4.066185 3.684650 3.674669 32 H 7.999586 6.912344 6.800770 4.784151 3.123167 33 H 6.771554 3.403975 5.058976 4.300381 2.134888 34 H 4.096398 4.775264 5.736835 0.977344 3.241019 35 H 2.843641 2.286195 6.225282 3.355329 4.111040 36 H 2.447689 7.244724 10.599358 6.036575 6.843723 37 H 4.419061 8.734767 11.356404 6.572830 7.302103 38 H 6.765843 10.809724 12.669214 7.976854 8.806869 39 H 7.118189 9.739830 9.729021 5.785634 7.456767 40 H 4.922031 7.361005 7.944499 3.609855 5.607538 41 H 6.555248 4.510749 2.588713 2.249471 3.771666 42 H 8.869206 4.502709 2.595631 5.990264 6.111786 43 H 7.364438 2.554682 4.507690 5.765478 5.434407 44 H 4.146601 2.310725 6.150210 3.359381 2.072097 45 H 3.494414 3.840669 6.765620 2.719066 2.043569 46 H 4.204344 4.648687 5.471307 2.622579 5.177061 47 H 3.462162 4.386396 6.569942 3.940151 5.954600 48 H 4.608854 3.467873 4.877592 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442875 6.431308 0.000000 9 N 9.176931 11.266744 7.627291 0.000000 10 C 1.320828 1.357194 5.736793 9.953828 0.000000 11 C 2.201424 1.321532 5.663402 11.336373 2.085638 12 C 2.431784 3.599852 3.369541 10.035335 3.470243 13 C 3.293505 4.409259 2.965302 10.001550 4.286434 14 C 4.606504 5.891241 2.475556 10.044204 5.724077 15 C 5.734166 6.925578 3.169140 10.357308 6.776941 16 C 4.711398 6.427233 1.304398 8.888105 5.982477 17 C 6.029917 8.036490 2.305430 7.756006 7.345664 18 C 5.242472 7.366264 1.377543 6.858405 6.548457 19 C 8.244430 10.391805 6.482176 1.162487 9.106170 20 C 5.631020 7.867926 2.461142 5.389728 6.855028 21 C 6.548266 8.799756 3.730689 4.829853 7.728823 22 C 7.271380 9.522136 4.875022 3.508347 8.344796 23 C 7.191057 9.402559 5.085690 2.591201 8.171512 24 C 6.364104 8.534000 4.248324 3.508870 7.346105 25 C 5.531502 7.727882 2.867758 4.830974 6.646704 26 C 4.017557 4.363369 4.421439 11.335006 4.647090 27 C 4.389668 4.473330 5.177429 11.500560 4.769580 28 C 5.473575 5.047020 6.526684 12.813684 5.614672 29 C 6.165254 5.500880 7.201883 13.904810 6.287115 30 C 5.906963 5.407475 6.683473 13.777980 6.194155 31 C 4.901895 4.858133 5.358665 12.559362 5.423552 32 H 2.100222 2.150303 6.357756 9.659362 1.081906 33 H 3.230202 2.148954 6.155944 12.279565 3.145742 34 H 3.254504 5.039126 1.905309 8.155647 4.395742 35 H 5.082982 6.123225 3.320565 10.940956 6.138244 36 H 6.899897 8.926156 3.349440 7.712869 8.199933 37 H 6.920507 9.125619 4.072029 5.633698 8.125344 38 H 8.104750 10.336314 5.833600 3.491000 9.146922 39 H 6.620281 8.677911 4.888211 3.492308 7.481764 40 H 5.115967 7.206807 2.520822 5.645304 6.207808 41 H 4.181375 4.545569 4.920042 10.691871 4.576070 42 H 7.112477 6.226178 8.275212 14.906221 7.111666 43 H 6.703876 6.076761 7.445127 14.691528 6.962908 44 H 3.259709 3.955395 4.079928 10.964980 4.116298 45 H 2.521045 4.186136 2.760485 9.208776 3.749576 46 H 5.635028 6.959963 2.985503 9.629249 6.663197 47 H 6.634274 7.914945 3.468631 10.540151 7.738840 48 H 6.076768 6.932286 4.175763 11.318403 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380062 1.552339 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883340 3.914302 2.559923 1.532918 0.000000 16 C 5.445280 2.965567 2.518982 1.503247 2.479215 17 C 7.207032 4.782695 4.811566 3.912246 4.669241 18 C 6.669692 4.379736 4.263789 3.667442 4.342921 19 C 10.375040 8.959001 8.918541 8.913519 9.256437 20 C 7.386581 5.359556 5.275880 4.929713 5.473910 21 C 8.379740 6.405343 6.522711 6.142178 6.763164 22 C 9.259287 7.483791 7.588276 7.339736 7.878730 23 C 9.257262 7.670891 7.619825 7.537241 7.927631 24 C 8.368482 6.824735 6.587696 6.593362 6.867906 25 C 7.390800 5.626474 5.332566 5.231811 5.558170 26 C 3.299845 2.514513 1.523586 2.534754 2.994816 27 C 3.724557 3.582690 2.532715 3.619720 3.661286 28 C 4.385773 4.722856 3.806967 4.766733 4.653831 29 C 4.687434 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634085 31 C 3.660245 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211505 6.628396 7.627681 33 H 1.081162 2.855834 3.585862 4.860544 5.904544 34 H 4.398168 2.662016 1.921867 2.469773 3.061720 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125484 5.740511 5.870850 4.948534 5.668840 37 H 8.625396 6.561829 6.816739 6.309099 7.040288 38 H 10.098906 8.346780 8.551118 8.270985 8.856991 39 H 8.615728 7.279924 6.927907 7.069106 7.210624 40 H 6.837828 5.136459 4.613967 4.607241 4.787272 41 H 4.019447 3.824103 2.724671 3.859930 3.813249 42 H 5.519607 6.130019 5.434767 6.172652 6.057067 43 H 4.996348 5.073721 4.697679 5.095525 5.347246 44 H 2.718735 1.091196 2.188471 2.810000 4.220993 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069171 4.220269 2.783100 2.168432 1.092506 47 H 6.834499 4.706990 3.511145 2.170116 1.092910 48 H 5.863055 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594644 2.534326 1.468768 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715870 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942216 3.762451 2.451143 2.423824 25 C 4.158090 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749113 10.280736 6.755623 27 C 4.868213 7.229870 6.544556 10.511700 7.359633 28 C 6.122551 8.522672 7.897233 11.845926 8.739210 29 C 6.573673 8.983931 8.545517 12.897394 9.538582 30 C 5.869204 8.214726 7.958900 12.719308 9.088070 31 C 4.527934 6.853056 6.606898 11.479754 7.760379 32 H 6.768704 7.947576 7.061825 8.905545 7.158324 33 H 5.721196 7.616147 7.214112 11.288142 8.079300 34 H 2.422902 4.170344 3.155134 7.093128 3.768218 35 H 2.118887 4.261907 4.330377 9.796727 5.699574 36 H 3.489509 1.080635 2.215255 6.603773 2.939271 37 H 4.825918 2.737537 2.728298 4.581525 2.162659 38 H 6.862916 5.066090 4.646227 2.674004 3.406726 39 H 6.183363 5.881619 4.632053 2.674491 3.407309 40 H 3.779871 4.033605 2.685884 4.591029 2.151809 41 H 4.884954 7.125618 6.264539 9.746004 6.892771 42 H 7.638022 10.050822 9.622081 13.914803 10.608962 43 H 6.515102 8.776846 8.662127 13.614706 9.866074 44 H 3.376577 5.133015 5.001286 9.872356 6.121686 45 H 2.554309 3.921055 3.532119 8.118758 4.475654 46 H 2.763849 4.791630 4.182428 8.565474 5.078074 47 H 2.689320 4.480379 4.393038 9.430295 5.579067 48 H 3.434345 5.703684 5.399194 10.233752 6.521351 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427540 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029835 9.069981 9.021701 7.912362 6.702401 27 C 8.693022 9.599559 9.351458 8.128502 7.044665 28 C 10.075780 10.982451 10.709933 9.465139 8.405911 29 C 10.838890 11.845210 11.698923 10.508774 9.368193 30 C 10.322996 11.429349 11.445985 10.350507 9.120800 31 C 8.969672 10.099944 10.178103 9.135060 7.873472 32 H 7.941580 8.390457 8.112792 7.341099 6.832647 33 H 9.098803 10.063489 10.119925 9.215113 8.157237 34 H 5.100693 5.995082 5.839868 4.722007 3.527777 35 H 6.800796 8.069973 8.397397 7.540828 6.166308 36 H 2.928284 4.248913 5.272153 5.287101 4.290823 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243781 9.035662 8.656317 7.381291 6.398782 42 H 11.916171 12.911437 12.736225 11.525495 10.406918 43 H 11.054659 12.213214 12.312797 11.263161 10.000813 44 H 7.088485 8.245575 8.554945 7.776875 6.541038 45 H 5.419272 6.517911 6.812202 6.091262 4.901684 46 H 6.433159 7.420174 7.299493 6.144459 4.914602 47 H 6.774093 7.930478 8.086538 7.124210 5.812737 48 H 7.825954 8.928230 8.927643 7.816063 6.534594 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616411 5.599614 6.417000 7.179998 7.193845 33 H 3.148721 3.672858 4.081468 4.071347 3.593902 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039861 4.996959 5.053681 4.100610 36 H 7.294805 8.306130 9.593837 10.024557 9.210674 37 H 8.335357 9.139792 10.509597 11.159100 10.518748 38 H 10.049396 10.624549 12.009657 12.843043 12.381074 39 H 8.133804 8.164824 9.447043 10.583132 10.566936 40 H 5.881174 6.106818 7.445589 8.456924 8.301547 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321368 3.651434 4.732409 5.437930 5.220944 47 H 4.003989 4.723033 5.635118 5.956180 5.402029 48 H 2.662834 3.187475 3.923730 4.232048 3.844454 31 32 33 34 35 31 C 0.000000 32 H 6.461385 0.000000 33 H 3.094390 4.161930 0.000000 34 H 4.431121 5.027107 4.973619 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850981 8.752874 8.539057 5.212962 5.205185 37 H 9.141985 8.404764 9.278307 5.630743 6.814896 38 H 11.035597 9.150751 10.906187 7.019716 8.938895 39 H 9.429013 7.387239 9.488381 5.010034 8.078564 40 H 7.113652 6.460543 7.566566 2.739839 5.624312 41 H 3.368901 5.262047 4.237077 3.170741 4.520414 42 H 3.389606 7.959810 4.838317 6.929723 6.060563 43 H 2.135761 7.983197 4.096214 6.552580 4.572748 44 H 2.806689 5.154059 2.676414 3.641911 2.556704 45 H 4.104507 4.599347 3.786178 2.555164 3.024891 46 H 4.246022 7.406212 6.245701 2.639174 3.062187 47 H 4.424282 8.587439 6.821977 3.870538 2.512196 48 H 3.062409 7.870326 5.725517 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305436 0.000000 38 H 4.707909 2.456627 0.000000 39 H 6.301672 4.959124 4.305557 0.000000 40 H 4.763504 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801406 10.082420 7.315682 5.415797 42 H 11.087560 12.242226 13.914577 11.558325 9.475487 43 H 9.723633 11.167230 13.133717 11.531798 9.223283 44 H 6.023662 7.103534 9.054891 8.290276 6.096547 45 H 4.826180 5.525934 7.338585 6.660601 4.587218 46 H 5.803035 6.868191 8.444843 6.372286 4.036949 47 H 5.371086 6.958222 8.858625 7.544195 5.157705 48 H 6.700421 8.105701 9.917326 8.081537 5.697120 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986482 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490509 6.393071 6.056210 4.762102 4.404145 47 H 4.891494 6.870120 5.981905 4.903612 4.822736 48 H 3.550659 5.128923 4.541801 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562979710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000046 0.000003 -0.000009 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2517 512. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000128 0.000000611 0.000000249 2 9 0.000000371 0.000001055 0.000000620 3 9 -0.000000302 0.000000452 -0.000000096 4 8 -0.000000112 -0.000000034 -0.000000103 5 7 0.000000661 -0.000000059 0.000000416 6 7 0.000000642 -0.000000508 0.000000295 7 7 0.000001007 -0.000000430 0.000000464 8 7 -0.000000227 0.000000101 -0.000000308 9 7 -0.000000458 -0.000002066 -0.000001148 10 6 0.000000852 -0.000000766 0.000000327 11 6 0.000000765 -0.000000158 0.000000535 12 6 0.000000511 0.000000154 0.000000364 13 6 -0.000000009 0.000000427 0.000000090 14 6 -0.000000212 0.000000520 0.000000175 15 6 -0.000000574 0.000000851 -0.000000062 16 6 -0.000000193 0.000000428 0.000000044 17 6 -0.000000151 0.000000251 0.000000055 18 6 -0.000000118 -0.000000163 -0.000000078 19 6 -0.000000463 -0.000001673 -0.000001019 20 6 -0.000000178 -0.000000536 -0.000000399 21 6 -0.000000055 -0.000000732 -0.000000281 22 6 -0.000000095 -0.000001162 -0.000000575 23 6 -0.000000310 -0.000001347 -0.000000764 24 6 -0.000000447 -0.000001128 -0.000000658 25 6 -0.000000368 -0.000000741 -0.000000564 26 6 0.000000046 0.000000551 0.000000192 27 6 -0.000000229 0.000000421 0.000000128 28 6 -0.000000205 0.000000607 0.000000158 29 6 -0.000000021 0.000000978 0.000000311 30 6 0.000000077 0.000001134 0.000000607 31 6 0.000000154 0.000000904 0.000000538 32 1 0.000000933 -0.000001051 0.000000241 33 1 0.000000869 0.000000248 0.000000690 34 1 -0.000000124 -0.000000143 -0.000000117 35 1 0.000000007 0.000000883 0.000000357 36 1 -0.000000057 0.000000148 0.000000093 37 1 0.000000026 -0.000000580 -0.000000167 38 1 -0.000000069 -0.000001270 -0.000000559 39 1 -0.000000606 -0.000001288 -0.000000942 40 1 -0.000000466 -0.000000589 -0.000000596 41 1 -0.000000282 0.000000141 -0.000000143 42 1 -0.000000068 0.000001140 0.000000383 43 1 0.000000235 0.000001421 0.000000713 44 1 0.000000634 0.000000445 0.000000618 45 1 0.000000486 0.000000031 0.000000331 46 1 -0.000000717 0.000000545 -0.000000291 47 1 -0.000000693 0.000000996 -0.000000107 48 1 -0.000000596 0.000000979 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000038 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 93 DE= -1.27D-11 DEPred=-1.61D-11 R= 7.90D-01 Trust test= 7.90D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00298 0.00323 0.00414 0.00615 Eigenvalues --- 0.00802 0.00958 0.01134 0.01412 0.01637 Eigenvalues --- 0.01807 0.01925 0.02047 0.02078 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02187 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02250 0.02262 0.02274 0.02298 0.02420 Eigenvalues --- 0.02497 0.02520 0.03253 0.04662 0.04687 Eigenvalues --- 0.04933 0.05148 0.05472 0.05556 0.05595 Eigenvalues --- 0.05796 0.05964 0.06758 0.06908 0.07296 Eigenvalues --- 0.07458 0.08558 0.08617 0.09837 0.12780 Eigenvalues --- 0.15126 0.15605 0.15764 0.15838 0.15960 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16018 0.16084 0.16186 0.16877 0.18293 Eigenvalues --- 0.19021 0.19395 0.20895 0.22023 0.22115 Eigenvalues --- 0.22377 0.22960 0.23275 0.23394 0.24003 Eigenvalues --- 0.24331 0.24551 0.24812 0.24951 0.25003 Eigenvalues --- 0.25151 0.25312 0.25818 0.26114 0.26986 Eigenvalues --- 0.27821 0.29572 0.29853 0.30715 0.31514 Eigenvalues --- 0.32917 0.33682 0.34454 0.34506 0.34552 Eigenvalues --- 0.34654 0.34690 0.34819 0.35336 0.35420 Eigenvalues --- 0.35426 0.35472 0.35493 0.35495 0.35663 Eigenvalues --- 0.35795 0.35972 0.36043 0.36630 0.36968 Eigenvalues --- 0.40285 0.40430 0.41096 0.42019 0.42453 Eigenvalues --- 0.43024 0.44529 0.45517 0.46040 0.46744 Eigenvalues --- 0.46863 0.46971 0.47573 0.47758 0.48078 Eigenvalues --- 0.48301 0.49091 0.49338 0.51075 0.51782 Eigenvalues --- 0.52526 0.54008 0.54374 0.56558 0.59640 Eigenvalues --- 0.63396 0.68239 1.26539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.99904428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72910396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.607947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976752 6.695600 2 9 0 -1.994332 10.815301 2.800160 3 9 0 2.387430 9.359495 -0.035676 4 8 0 1.081006 8.426310 4.480075 5 7 0 1.111723 11.204393 5.090342 6 7 0 2.122924 10.931874 5.939925 7 7 0 2.690448 12.624075 4.552351 8 7 0 -0.489789 7.380853 6.490493 9 7 0 3.765623 4.212187 11.970148 10 6 0 3.042703 11.807993 5.577974 11 6 0 1.467076 12.210271 4.272042 12 6 0 -0.110322 10.433978 5.116346 13 6 0 -0.055213 9.193693 4.184461 14 6 0 -1.352949 8.342996 4.379188 15 6 0 -1.366353 7.119122 3.456262 16 6 0 -1.476125 7.894303 5.808612 17 6 0 -2.183974 7.277374 8.050633 18 6 0 -0.864729 7.031735 7.769227 19 6 0 2.980443 4.692237 11.259921 20 6 0 0.122832 6.437035 8.679357 21 6 0 -0.115423 6.360065 10.059236 22 6 0 0.815441 5.786390 10.908632 23 6 0 2.015157 5.281927 10.387160 24 6 0 2.268668 5.359994 9.011460 25 6 0 1.328011 5.933033 8.170800 26 6 0 0.069226 9.646552 2.735065 27 6 0 1.185624 9.289124 1.978592 28 6 0 1.300299 9.719484 0.666063 29 6 0 0.336647 10.505355 0.054531 30 6 0 -0.781842 10.868900 0.796896 31 6 0 -0.894627 10.438574 2.108512 32 1 0 4.000351 11.863019 6.078376 33 1 0 0.811861 12.606937 3.508982 34 1 0 0.897433 7.979332 5.329612 35 1 0 -2.211484 8.977557 4.142632 36 1 0 -2.733965 7.070049 8.957439 37 1 0 -1.029320 6.766677 10.479629 38 1 0 0.623699 5.733823 11.974871 39 1 0 3.197033 4.969368 8.608659 40 1 0 1.518848 5.987148 7.104866 41 1 0 1.958417 8.674984 2.423760 42 1 0 0.460284 10.822963 -0.974650 43 1 0 -1.568519 11.481840 0.371002 44 1 0 -0.941629 11.084356 4.839493 45 1 0 -0.251107 10.109711 6.148895 46 1 0 -0.485593 6.498870 3.638249 47 1 0 -2.260928 6.517508 3.635835 48 1 0 -1.365842 7.427489 2.407928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916608 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792659 0.000000 5 N 5.441518 3.878647 5.595278 2.844488 0.000000 6 N 5.931752 5.179141 6.184670 3.081331 1.348549 7 N 7.626899 5.318741 5.639086 4.496305 2.190275 8 N 2.553697 5.260954 7.401642 2.757201 4.375468 9 N 9.342771 12.683330 13.135219 9.003731 10.161980 10 C 7.212073 5.837243 6.159350 4.060716 2.081057 11 C 6.590538 4.011698 5.246943 3.809289 1.344500 12 C 4.083912 3.009919 5.825514 2.419677 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712535 3.806122 5.594979 2.957449 5.049804 16 C 1.734592 4.225109 7.157482 2.930352 4.262578 17 C 1.713029 6.334063 9.519525 4.972830 5.920002 18 C 2.540625 6.346889 8.769922 4.068077 5.337965 19 C 8.183119 11.567534 12.236236 7.969785 9.163187 20 C 3.979654 7.629977 9.466836 4.744395 6.048689 21 C 4.695207 8.722018 10.824422 6.068595 7.047220 22 C 6.069208 9.946461 11.619643 6.954570 7.955817 23 C 6.759193 10.210621 11.198243 6.756732 7.996754 24 C 6.292590 9.301279 9.892461 5.598775 7.132369 25 C 4.977817 7.982372 8.955962 4.460817 6.109274 26 C 5.260947 2.372442 3.624015 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648171 3.654683 28 C 7.588211 4.075509 1.343088 4.033246 4.670627 29 C 7.835509 3.614970 2.350925 4.945901 5.142838 30 C 6.922661 2.342237 3.607737 4.796067 4.704447 31 C 5.602349 1.352646 4.066185 3.684650 3.674674 32 H 7.999575 6.912354 6.800792 4.784152 3.123167 33 H 6.771562 3.403984 5.058943 4.300361 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241016 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244726 10.599357 6.036575 6.843724 37 H 4.419059 8.734806 11.356431 6.572861 7.302177 38 H 6.765842 10.809756 12.669233 7.976878 8.806931 39 H 7.118192 9.739808 9.728988 5.785605 7.456716 40 H 4.922037 7.360977 7.944463 3.609812 5.607468 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595632 5.990264 6.111791 43 H 7.364438 2.554682 4.507690 5.765478 5.434413 44 H 4.146607 2.310725 6.150207 3.359381 2.072098 45 H 3.494411 3.840666 6.765621 2.719067 2.043568 46 H 4.204345 4.648683 5.471303 2.622581 5.177059 47 H 3.462162 4.386393 6.569941 3.940152 5.954600 48 H 4.608854 3.467869 4.877592 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442875 6.431305 0.000000 9 N 9.176940 11.266746 7.627292 0.000000 10 C 1.320828 1.357194 5.736790 9.953832 0.000000 11 C 2.201424 1.321532 5.663402 11.336379 2.085638 12 C 2.431783 3.599852 3.369547 10.035349 3.470243 13 C 3.293510 4.409254 2.965304 10.001555 4.286435 14 C 4.606504 5.891238 2.475556 10.044204 5.724076 15 C 5.734170 6.925573 3.169137 10.357302 6.776942 16 C 4.711394 6.427229 1.304397 8.888105 5.982472 17 C 6.029911 8.036491 2.305430 7.756008 7.345659 18 C 5.242471 7.366265 1.377543 6.858406 6.548455 19 C 8.244439 10.391807 6.482176 1.162487 9.106173 20 C 5.631024 7.867929 2.461142 5.389728 6.855028 21 C 6.548310 8.799802 3.730695 4.829853 7.728867 22 C 7.271421 9.522179 4.875027 3.508347 8.344837 23 C 7.191065 9.402561 5.085691 2.591201 8.171515 24 C 6.364072 8.533957 4.248321 3.508870 7.346063 25 C 5.531464 7.727836 2.867753 4.830974 6.646658 26 C 4.017568 4.363368 4.421440 11.335008 4.647098 27 C 4.389683 4.473325 5.177428 11.500559 4.769590 28 C 5.473593 5.047018 6.526683 12.813683 5.614686 29 C 6.165270 5.500885 7.201883 13.904810 6.287131 30 C 5.906977 5.407484 6.683474 13.777983 6.194170 31 C 4.901906 4.858140 5.358667 12.559366 5.423563 32 H 2.100222 2.150303 6.357752 9.659363 1.081906 33 H 3.230202 2.148954 6.155945 12.279571 3.145742 34 H 3.254506 5.039115 1.905310 8.155649 4.395738 35 H 5.082982 6.123227 3.320565 10.940958 6.138245 36 H 6.899888 8.926157 3.349440 7.712874 8.199927 37 H 6.920579 9.125701 4.072040 5.633696 8.125420 38 H 8.104812 10.336384 5.833606 3.491000 9.146989 39 H 6.620222 8.677835 4.888205 3.492309 7.481689 40 H 5.115888 7.206718 2.520811 5.645303 6.207718 41 H 4.181390 4.545557 4.920041 10.691869 4.576077 42 H 7.112494 6.226185 8.275211 14.906220 7.111684 43 H 6.703888 6.076774 7.445128 14.691532 6.962923 44 H 3.259706 3.955398 4.079938 10.964997 4.116298 45 H 2.521040 4.186136 2.760493 9.208794 3.749573 46 H 5.635033 6.959954 2.985500 9.629241 6.663196 47 H 6.634276 7.914941 3.468627 10.540141 7.738839 48 H 6.076775 6.932283 4.175761 11.318398 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380056 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883333 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965569 2.518982 1.503247 2.479215 17 C 7.207038 4.782700 4.811568 3.912245 4.669239 18 C 6.669697 4.379746 4.263793 3.667443 4.342918 19 C 10.375045 8.959015 8.918545 8.913519 9.256431 20 C 7.386587 5.359568 5.275884 4.929713 5.473905 21 C 8.379787 6.405385 6.522733 6.142185 6.763155 22 C 9.259330 7.483829 7.588295 7.339741 7.878720 23 C 9.257268 7.670904 7.619830 7.537242 7.927625 24 C 8.368448 6.824722 6.587684 6.593357 6.867906 25 C 7.390762 5.626455 5.332551 5.231805 5.558171 26 C 3.299839 2.514513 1.523586 2.534754 2.994814 27 C 3.724544 3.582690 2.532715 3.619720 3.661284 28 C 4.385762 4.722856 3.806966 4.766732 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351269 4.392920 3.848364 4.420313 4.634082 31 C 3.660247 3.108411 2.562013 3.123695 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855834 3.585851 4.860541 5.904533 34 H 4.398157 2.662018 1.921868 2.469772 3.061720 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125489 5.740516 5.870851 4.948534 5.668838 37 H 8.625476 6.561894 6.816775 6.309113 7.040277 38 H 10.098972 8.346832 8.551146 8.270993 8.856978 39 H 8.615665 7.279892 6.927883 7.069097 7.210627 40 H 6.837750 5.136410 4.613931 4.607229 4.787281 41 H 4.019429 3.824103 2.724671 3.859930 3.813248 42 H 5.519604 6.130019 5.434766 6.172652 6.057064 43 H 4.996355 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810003 4.220995 45 H 3.299558 1.091388 2.176342 2.732618 4.175844 46 H 6.069160 4.220270 2.783100 2.168432 1.092506 47 H 6.834495 4.706990 3.511144 2.170116 1.092910 48 H 5.863049 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749116 10.280739 6.755626 27 C 4.868212 7.229870 6.544556 10.511699 7.359633 28 C 6.122551 8.522672 7.897233 11.845925 8.739209 29 C 6.573673 8.983932 8.545518 12.897394 9.538583 30 C 5.869204 8.214727 7.958902 12.719310 9.088072 31 C 4.527935 6.853058 6.606901 11.479758 7.760383 32 H 6.768698 7.947567 7.061820 8.905545 7.158321 33 H 5.721197 7.616158 7.214120 11.288148 8.079309 34 H 2.422901 4.170343 3.155135 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779865 4.033615 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264538 9.746002 6.892770 42 H 7.638021 10.050823 9.622082 13.914803 10.608963 43 H 6.515103 8.776848 8.662130 13.614710 9.866078 44 H 3.376584 5.133026 5.001299 9.872372 6.121701 45 H 2.554309 3.921060 3.532130 8.118776 4.475669 46 H 2.763849 4.791628 4.182424 8.565467 5.078068 47 H 2.689319 4.480375 4.393032 9.430285 5.579059 48 H 3.434345 5.703682 5.399191 10.233747 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029855 9.069999 9.021704 7.912348 6.702385 27 C 8.693039 9.599573 9.351458 8.128486 7.044647 28 C 10.075796 10.982465 10.709933 9.465122 8.405894 29 C 10.838907 11.845226 11.698923 10.508759 9.368177 30 C 10.323016 11.429367 11.445988 10.350494 9.120785 31 C 8.969693 10.099963 10.178107 9.135048 7.873458 32 H 7.941621 8.390497 8.112792 7.341052 6.832596 33 H 9.098851 10.063533 10.119932 9.215082 8.157202 34 H 5.100710 5.995096 5.839871 4.721993 3.527759 35 H 6.800804 8.069980 8.397399 7.540823 6.166302 36 H 2.928275 4.248908 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243795 9.035674 8.656315 7.381273 6.398763 42 H 11.916188 12.911452 12.736225 11.525479 10.406902 43 H 11.054680 12.213233 12.312801 11.263149 10.000799 44 H 7.088530 8.245616 8.554962 7.776866 6.541024 45 H 5.419319 6.517954 6.812220 6.091252 4.901668 46 H 6.433146 7.420161 7.299486 6.144460 4.914605 47 H 6.774072 7.930457 8.086529 7.124214 5.812744 48 H 7.825947 8.928223 8.927638 7.816062 6.534594 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616422 5.599630 6.417020 7.180020 7.193863 33 H 3.148704 3.672830 4.081439 4.071328 3.593894 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335391 9.139822 10.509627 11.159132 10.518783 38 H 10.049422 10.624571 12.009680 12.843068 12.381102 39 H 8.133778 8.164794 9.447012 10.583103 10.566910 40 H 5.881139 6.106780 7.445554 8.456891 8.301515 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321365 3.651430 4.732405 5.437925 5.220940 47 H 4.003988 4.723032 5.635117 5.956178 5.402026 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461398 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027104 4.973605 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850982 8.752862 8.539069 5.212962 5.205184 37 H 9.142022 8.404839 9.278389 5.630771 6.814913 38 H 11.035625 9.150818 10.906254 7.019737 8.938906 39 H 9.428988 7.387157 9.488320 5.010010 8.078555 40 H 7.113621 6.460449 7.566493 2.739795 5.624300 41 H 3.368901 5.262060 4.237046 3.170740 4.520414 42 H 3.389606 7.959834 4.838298 6.929723 6.060564 43 H 2.135762 7.983215 4.096215 6.552579 4.572749 44 H 2.806688 5.154058 2.676423 3.641914 2.556706 45 H 4.104505 4.599343 3.786183 2.555168 3.024887 46 H 4.246018 7.406214 6.245685 2.639174 3.062187 47 H 4.424280 8.587439 6.821970 3.870537 2.512196 48 H 3.062406 7.870333 5.725504 3.736734 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305410 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301686 4.959123 4.305557 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801433 10.082440 7.315650 5.415757 42 H 11.087560 12.242258 13.914601 11.558295 9.475454 43 H 9.723635 11.167266 13.133746 11.531773 9.223253 44 H 6.023671 7.103603 9.054947 8.290249 6.096506 45 H 4.826183 5.526006 7.338642 6.660574 4.587172 46 H 5.803034 6.868176 8.444826 6.372291 4.036963 47 H 5.371083 6.958193 8.858597 7.544207 5.157729 48 H 6.700419 8.105694 9.917316 8.081538 5.697125 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490507 6.393066 6.056205 4.762104 4.404146 47 H 4.891493 6.870118 5.981903 4.903615 4.822735 48 H 3.550661 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562436331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000045 -0.000003 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3326 1986. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3128 1504. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 0.000000614 0.000000309 2 9 0.000000280 0.000001095 0.000000680 3 9 -0.000000407 0.000000483 -0.000000014 4 8 -0.000000064 0.000000012 -0.000000240 5 7 0.000000528 -0.000000152 0.000000291 6 7 0.000000854 -0.000000605 0.000000458 7 7 0.000000811 -0.000000549 0.000000521 8 7 -0.000000029 -0.000000130 0.000000169 9 7 -0.000000362 -0.000002110 -0.000001059 10 6 0.000000826 -0.000000689 0.000000194 11 6 0.000001032 0.000000126 0.000000570 12 6 0.000000461 0.000000069 0.000000341 13 6 0.000000148 0.000000342 0.000000273 14 6 -0.000000097 0.000000604 0.000000046 15 6 -0.000000571 0.000000783 -0.000000070 16 6 -0.000000259 0.000000465 0.000000034 17 6 0.000000110 0.000000178 -0.000000091 18 6 -0.000000246 -0.000000109 -0.000000065 19 6 -0.000000594 -0.000001625 -0.000001149 20 6 -0.000000253 -0.000000482 -0.000000369 21 6 -0.000000094 -0.000000695 -0.000000475 22 6 -0.000000022 -0.000001127 -0.000000567 23 6 -0.000000288 -0.000001355 -0.000000665 24 6 -0.000000494 -0.000001170 -0.000000743 25 6 -0.000000419 -0.000000763 -0.000000514 26 6 -0.000000022 0.000000546 0.000000313 27 6 0.000000033 0.000000358 -0.000000115 28 6 -0.000000242 0.000000671 0.000000059 29 6 -0.000000032 0.000000958 0.000000437 30 6 0.000000238 0.000001106 0.000000443 31 6 -0.000000013 0.000001062 0.000000343 32 1 0.000000902 -0.000001076 0.000000215 33 1 0.000000833 0.000000218 0.000000709 34 1 -0.000000246 -0.000000158 -0.000000035 35 1 -0.000000050 0.000000954 0.000000333 36 1 0.000000040 0.000000172 -0.000000007 37 1 0.000000088 -0.000000523 -0.000000179 38 1 -0.000000039 -0.000001223 -0.000000540 39 1 -0.000000623 -0.000001328 -0.000000932 40 1 -0.000000506 -0.000000633 -0.000000588 41 1 -0.000000277 0.000000120 -0.000000111 42 1 -0.000000071 0.000001120 0.000000447 43 1 0.000000249 0.000001400 0.000000758 44 1 0.000000552 0.000000463 0.000000551 45 1 0.000000468 0.000000020 0.000000423 46 1 -0.000000688 0.000000544 -0.000000269 47 1 -0.000000725 0.000001000 -0.000000088 48 1 -0.000000597 0.000001019 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000063 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 94 DE= 8.64D-12 DEPred=-1.61D-11 R=-5.37D-01 Trust test=-5.37D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00290 0.00323 0.00408 0.00598 Eigenvalues --- 0.00809 0.00962 0.01147 0.01409 0.01637 Eigenvalues --- 0.01807 0.01925 0.02049 0.02077 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02251 0.02262 0.02275 0.02297 0.02421 Eigenvalues --- 0.02496 0.02523 0.03256 0.04661 0.04687 Eigenvalues --- 0.04970 0.05150 0.05473 0.05554 0.05597 Eigenvalues --- 0.05826 0.05994 0.06756 0.06917 0.07315 Eigenvalues --- 0.07451 0.08575 0.08617 0.09845 0.12775 Eigenvalues --- 0.15082 0.15598 0.15780 0.15845 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16084 0.16185 0.16862 0.18403 Eigenvalues --- 0.19044 0.19415 0.20870 0.22030 0.22183 Eigenvalues --- 0.22416 0.22961 0.23276 0.23397 0.23998 Eigenvalues --- 0.24344 0.24563 0.24810 0.24954 0.25004 Eigenvalues --- 0.25154 0.25306 0.25815 0.26133 0.26956 Eigenvalues --- 0.27816 0.29568 0.29841 0.30701 0.31494 Eigenvalues --- 0.32889 0.33695 0.34456 0.34507 0.34548 Eigenvalues --- 0.34665 0.34709 0.34819 0.35336 0.35420 Eigenvalues --- 0.35427 0.35471 0.35494 0.35497 0.35664 Eigenvalues --- 0.35797 0.35971 0.36066 0.36631 0.36978 Eigenvalues --- 0.40289 0.40435 0.41060 0.42016 0.42454 Eigenvalues --- 0.42992 0.44624 0.45510 0.46025 0.46749 Eigenvalues --- 0.46853 0.46965 0.47569 0.47775 0.48077 Eigenvalues --- 0.48293 0.49078 0.49450 0.51100 0.51816 Eigenvalues --- 0.52581 0.54018 0.54393 0.56547 0.59622 Eigenvalues --- 0.63313 0.68264 1.26522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-6.59709237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76881149D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 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0.01503 D103 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.893019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976742 6.695592 2 9 0 -1.994331 10.815295 2.800162 3 9 0 2.387444 9.359517 -0.035669 4 8 0 1.081011 8.426305 4.480074 5 7 0 1.111712 11.204393 5.090346 6 7 0 2.122925 10.931869 5.939913 7 7 0 2.690415 12.624105 4.552366 8 7 0 -0.489787 7.380840 6.490487 9 7 0 3.765616 4.212185 11.970151 10 6 0 3.042690 11.808006 5.577969 11 6 0 1.467044 12.210291 4.272062 12 6 0 -0.110327 10.433967 5.116351 13 6 0 -0.055210 9.193686 4.184461 14 6 0 -1.352944 8.342984 4.379180 15 6 0 -1.366341 7.119112 3.456252 16 6 0 -1.476123 7.894289 5.808604 17 6 0 -2.183971 7.277368 8.050627 18 6 0 -0.864728 7.031729 7.769222 19 6 0 2.980438 4.692235 11.259923 20 6 0 0.122833 6.437032 8.679354 21 6 0 -0.115391 6.360135 10.059242 22 6 0 0.815472 5.786460 10.908640 23 6 0 2.015154 5.281925 10.387160 24 6 0 2.268635 5.359920 9.011450 25 6 0 1.327980 5.932961 8.170788 26 6 0 0.069231 9.646552 2.735067 27 6 0 1.185632 9.289132 1.978595 28 6 0 1.300309 9.719500 0.666069 29 6 0 0.336656 10.505370 0.054538 30 6 0 -0.781836 10.868908 0.796901 31 6 0 -0.894623 10.438575 2.108515 32 1 0 4.000343 11.863034 6.078361 33 1 0 0.811816 12.606965 3.509018 34 1 0 0.897436 7.979323 5.329609 35 1 0 -2.211481 8.977543 4.142623 36 1 0 -2.733962 7.070043 8.957434 37 1 0 -1.029259 6.766806 10.479638 38 1 0 0.623756 5.733950 11.974886 39 1 0 3.196974 4.969238 8.608645 40 1 0 1.518792 5.987023 7.104847 41 1 0 1.958426 8.674993 2.423762 42 1 0 0.460295 10.822984 -0.974641 43 1 0 -1.568514 11.481847 0.371008 44 1 0 -0.941639 11.084339 4.839501 45 1 0 -0.251107 10.109694 6.148899 46 1 0 -0.485580 6.498862 3.638243 47 1 0 -2.260916 6.517496 3.635821 48 1 0 -1.365825 7.427481 2.407919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916602 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441511 3.878640 5.595274 2.844494 0.000000 6 N 5.931755 5.179134 6.184646 3.081326 1.348549 7 N 7.626890 5.318727 5.639095 4.496324 2.190275 8 N 2.553697 5.260953 7.401644 2.757202 4.375471 9 N 9.342768 12.683326 13.135225 9.003731 10.161983 10 C 7.212072 5.837231 6.159333 4.060722 2.081057 11 C 6.590524 4.011686 5.246961 3.809310 1.344501 12 C 4.083902 3.009919 5.825514 2.419677 1.444857 13 C 4.031215 2.882029 4.878889 1.402590 2.495051 14 C 2.845524 3.002831 5.874925 2.437470 3.842909 15 C 3.712541 3.806126 5.594983 2.957447 5.049805 16 C 1.734592 4.225108 7.157484 2.930352 4.262578 17 C 1.713029 6.334057 9.519526 4.972828 5.919993 18 C 2.540625 6.346884 8.769923 4.068075 5.337960 19 C 8.183117 11.567530 12.236241 7.969785 9.163188 20 C 3.979654 7.629972 9.466838 4.744393 6.048685 21 C 4.695208 8.721990 10.824404 6.068571 7.047165 22 C 6.069209 9.946436 11.619628 6.954550 7.955771 23 C 6.759191 10.210617 11.198247 6.756731 7.996753 24 C 6.292587 9.301295 9.892485 5.598798 7.132417 25 C 4.977813 7.982391 8.955987 4.460844 6.109328 26 C 5.260945 2.372442 3.624015 2.357488 3.010145 27 C 6.418413 3.621645 2.346607 2.648172 3.654680 28 C 7.588211 4.075509 1.343088 4.033247 4.670622 29 C 7.835508 3.614970 2.350925 4.945901 5.142831 30 C 6.922658 2.342237 3.607737 4.796068 4.704439 31 C 5.602346 1.352646 4.066184 3.684650 3.674667 32 H 7.999579 6.912341 6.800766 4.784154 3.123167 33 H 6.771541 3.403971 5.058985 4.300387 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241023 35 H 2.843641 2.286195 6.225282 3.355329 4.111040 36 H 2.447689 7.244720 10.599358 6.036573 6.843714 37 H 4.419062 8.734757 11.356395 6.572819 7.302082 38 H 6.765844 10.809719 12.669206 7.976846 8.806857 39 H 7.118188 9.739840 9.729031 5.785647 7.456801 40 H 4.922029 7.361016 7.944511 3.609873 5.607573 41 H 6.555248 4.510750 2.588713 2.249471 3.771665 42 H 8.869204 4.502709 2.595631 5.990265 6.111783 43 H 7.364434 2.554682 4.507690 5.765478 5.434404 44 H 4.146588 2.310725 6.150210 3.359381 2.072097 45 H 3.494403 3.840669 6.765619 2.719065 2.043569 46 H 4.204350 4.648688 5.471311 2.622580 5.177062 47 H 3.462171 4.386396 6.569945 3.940151 5.954600 48 H 4.608859 3.467875 4.877594 3.358345 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442882 6.431315 0.000000 9 N 9.176948 11.266765 7.627290 0.000000 10 C 1.320828 1.357194 5.736800 9.953850 0.000000 11 C 2.201424 1.321532 5.663408 11.336389 2.085638 12 C 2.431784 3.599852 3.369543 10.035342 3.470243 13 C 3.293504 4.409261 2.965303 10.001552 4.286435 14 C 4.606504 5.891242 2.475556 10.044203 5.724078 15 C 5.734166 6.925581 3.169136 10.357301 6.776943 16 C 4.711399 6.427233 1.304398 8.888104 5.982478 17 C 6.029913 8.036483 2.305430 7.756005 7.345659 18 C 5.242474 7.366266 1.377543 6.858405 6.548460 19 C 8.244445 10.391824 6.482175 1.162487 9.106190 20 C 5.631027 7.867933 2.461142 5.389727 6.855036 21 C 6.548258 8.799747 3.730687 4.829853 7.728816 22 C 7.271377 9.522133 4.875021 3.508347 8.344793 23 C 7.191070 9.402574 5.085690 2.591201 8.171529 24 C 6.364133 8.534032 4.248325 3.508869 7.346140 25 C 5.531530 7.727911 2.867759 4.830973 6.646736 26 C 4.017554 4.363370 4.421440 11.335008 4.647089 27 C 4.389664 4.473333 5.177429 11.500562 4.769579 28 C 5.473570 5.047022 6.526685 12.813686 5.614670 29 C 6.165249 5.500879 7.201884 13.904812 6.287111 30 C 5.906959 5.407472 6.683474 13.777982 6.194151 31 C 4.901892 4.858132 5.358666 12.559364 5.423549 32 H 2.100222 2.150303 6.357765 9.659388 1.081906 33 H 3.230202 2.148954 6.155948 12.279578 3.145742 34 H 3.254508 5.039134 1.905310 8.155648 4.395749 35 H 5.082983 6.123224 3.320565 10.940956 6.138245 36 H 6.899890 8.926146 3.349440 7.712868 8.199926 37 H 6.920486 9.125594 4.072026 5.633698 8.125320 38 H 8.104738 10.336301 5.833598 3.490999 9.146910 39 H 6.620323 8.677959 4.888212 3.492307 7.481814 40 H 5.116010 7.206852 2.520824 5.645304 6.207856 41 H 4.181372 4.545574 4.920043 10.691872 4.576071 42 H 7.112472 6.226177 8.275212 14.906222 7.111662 43 H 6.703872 6.076757 7.445128 14.691530 6.962903 44 H 3.259710 3.955393 4.079930 10.964986 4.116297 45 H 2.521047 4.186135 2.760488 9.208782 3.749576 46 H 5.635028 6.959969 2.985498 9.629240 6.663201 47 H 6.634274 7.914948 3.468628 10.540143 7.738842 48 H 6.076767 6.932289 4.175760 11.318396 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380065 1.552339 0.000000 14 C 4.787470 2.541599 1.563881 0.000000 15 C 5.883342 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965566 2.518981 1.503247 2.479215 17 C 7.207024 4.782687 4.811563 3.912246 4.669245 18 C 6.669692 4.379734 4.263789 3.667442 4.342921 19 C 10.375054 8.959007 8.918542 8.913518 9.256430 20 C 7.386586 5.359557 5.275880 4.929713 5.473908 21 C 8.379730 6.405335 6.522706 6.142177 6.763165 22 C 9.259283 7.483785 7.588272 7.339734 7.878728 23 C 9.257273 7.670895 7.619827 7.537240 7.927625 24 C 8.368508 6.824750 6.587704 6.593363 6.867898 25 C 7.390824 5.626488 5.332574 5.231812 5.558162 26 C 3.299847 2.514513 1.523586 2.534754 2.994817 27 C 3.724561 3.582690 2.532715 3.619721 3.661287 28 C 4.385776 4.722856 3.806967 4.766733 4.653833 29 C 4.687434 5.082011 4.350900 5.121835 5.092995 30 C 4.351266 4.392920 3.848365 4.420314 4.634087 31 C 3.660244 3.108411 2.562013 3.123696 3.613550 32 H 3.130640 4.457051 5.211506 6.628397 7.627683 33 H 1.081162 2.855833 3.585865 4.860545 5.904547 34 H 4.398175 2.662018 1.921868 2.469772 3.061717 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125473 5.740502 5.870847 4.948535 5.668844 37 H 8.625373 6.561811 6.816728 6.309096 7.040291 38 H 10.098893 8.346769 8.551111 8.270983 8.856991 39 H 8.615767 7.279946 6.927919 7.069108 7.210613 40 H 6.837867 5.136483 4.613982 4.607242 4.787260 41 H 4.019453 3.824103 2.724671 3.859931 3.813250 42 H 5.519607 6.130018 5.434767 6.172652 6.057069 43 H 4.996345 5.073720 4.697679 5.095525 5.347248 44 H 2.718733 1.091196 2.188471 2.809999 4.220992 45 H 3.299556 1.091388 2.176342 2.732620 4.175844 46 H 6.069176 4.220269 2.783101 2.168432 1.092506 47 H 6.834501 4.706990 3.511144 2.170116 1.092910 48 H 5.863058 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607089 5.695922 0.000000 20 C 3.594644 2.534326 1.468768 4.227241 0.000000 21 C 4.719444 3.025702 2.501347 3.715869 1.402410 22 C 5.975343 4.403147 3.772229 2.451083 2.423367 23 C 6.322708 5.203252 4.267216 1.428714 2.798527 24 C 5.541161 4.942215 3.762450 2.451143 2.423824 25 C 4.158090 3.762402 2.485259 3.716555 1.401822 26 C 3.860722 6.240604 5.749113 10.280738 6.755623 27 C 4.868213 7.229869 6.544556 10.511701 7.359633 28 C 6.122552 8.522671 7.897233 11.845927 8.739210 29 C 6.573673 8.983930 8.545517 12.897395 9.538582 30 C 5.869204 8.214724 7.958899 12.719309 9.088070 31 C 4.527934 6.853053 6.606898 11.479756 7.760379 32 H 6.768706 7.947572 7.061829 8.905569 7.158334 33 H 5.721195 7.616138 7.214111 11.288154 8.079303 34 H 2.422901 4.170342 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796727 5.699575 36 H 3.489509 1.080635 2.215254 6.603771 2.939270 37 H 4.825916 2.737540 2.728298 4.581524 2.162658 38 H 6.862915 5.066091 4.646227 2.674003 3.406726 39 H 6.183363 5.881617 4.632053 2.674490 3.407309 40 H 3.779871 4.033602 2.685883 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746005 6.892771 42 H 7.638022 10.050821 9.622081 13.914804 10.608962 43 H 6.515102 8.776843 8.662127 13.614708 9.866075 44 H 3.376574 5.133006 5.001283 9.872361 6.121686 45 H 2.554307 3.921046 3.532117 8.118764 4.475654 46 H 2.763849 4.791633 4.182427 8.565466 5.078070 47 H 2.689321 4.480385 4.393038 9.430287 5.579065 48 H 3.434345 5.703687 5.399193 10.233746 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029830 9.069977 9.021703 7.912369 6.702408 27 C 8.693017 9.599555 9.351459 8.128509 7.044673 28 C 10.075775 10.982447 10.709934 9.465145 8.405918 29 C 10.838885 11.845206 11.698924 10.508781 9.368200 30 C 10.322991 11.429345 11.445986 10.350513 9.120806 31 C 8.969667 10.099940 10.178104 9.135067 7.873479 32 H 7.941573 8.390456 8.112812 7.341138 6.832682 33 H 9.098793 10.063484 10.119935 9.215136 8.157258 34 H 5.100688 5.995078 5.839870 4.722014 3.527785 35 H 6.800794 8.069972 8.397397 7.540829 6.166310 36 H 2.928287 4.248914 5.272152 5.287098 4.290820 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243776 9.035658 8.656317 7.381298 6.398790 42 H 11.916166 12.911433 12.736226 11.525501 10.406924 43 H 11.054654 12.213211 12.312799 11.263167 10.000819 44 H 7.088476 8.245569 8.554949 7.776888 6.541050 45 H 5.419262 6.517905 6.812206 6.091276 4.901699 46 H 6.433158 7.420171 7.299486 6.144448 4.914592 47 H 6.774096 7.930478 8.086532 7.124198 5.812726 48 H 7.825954 8.928228 8.927638 7.816056 6.534587 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616409 5.599612 6.416996 7.179993 7.193840 33 H 3.148726 3.672866 4.081475 4.071352 3.593904 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039861 4.996959 5.053681 4.100609 36 H 7.294802 8.306129 9.593837 10.024556 9.210671 37 H 8.335347 9.139782 10.509588 11.159090 10.518738 38 H 10.049389 10.624541 12.009650 12.843036 12.381068 39 H 8.133816 8.164836 9.447054 10.583143 10.566946 40 H 5.881187 6.106831 7.445602 8.456936 8.301558 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164107 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991596 4.930178 4.986493 4.051489 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321370 3.651437 4.732412 5.437933 5.220947 47 H 4.003990 4.723035 5.635120 5.956182 5.402030 48 H 2.662835 3.187475 3.923731 4.232050 3.844456 31 32 33 34 35 31 C 0.000000 32 H 6.461382 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027114 4.973625 0.000000 35 H 2.829544 7.117576 4.765971 3.474297 0.000000 36 H 7.850978 8.752867 8.539044 5.212960 5.205185 37 H 9.141975 8.404741 9.278284 5.630733 6.814893 38 H 11.035590 9.150739 10.906174 7.019709 8.938894 39 H 9.429024 7.387297 9.488416 5.010046 8.078566 40 H 7.113664 6.460594 7.566600 2.739857 5.624315 41 H 3.368901 5.262046 4.237086 3.170741 4.520414 42 H 3.389606 7.959804 4.838321 6.929723 6.060563 43 H 2.135761 7.983192 4.096213 6.552580 4.572747 44 H 2.806689 5.154059 2.676411 3.641912 2.556702 45 H 4.104507 4.599348 3.786177 2.555165 3.024893 46 H 4.246024 7.406216 6.245707 2.639170 3.062188 47 H 4.424283 8.587441 6.821978 3.870535 2.512195 48 H 3.062411 7.870326 5.725521 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305443 0.000000 38 H 4.707912 2.456628 0.000000 39 H 6.301669 4.959124 4.305557 0.000000 40 H 4.763499 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801396 10.082413 7.315694 5.415811 42 H 11.087559 12.242216 13.914570 11.558335 9.475498 43 H 9.723631 11.167220 13.133711 11.531808 9.223293 44 H 6.023651 7.103514 9.054880 8.290296 6.096568 45 H 4.826170 5.525914 7.338573 6.660623 4.587243 46 H 5.803039 6.868193 8.444841 6.372272 4.036933 47 H 5.371094 6.958231 8.858628 7.544179 5.157687 48 H 6.700425 8.105703 9.917325 8.081527 5.697110 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477848 5.986483 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490512 6.393075 6.056212 4.762102 4.404144 47 H 4.891495 6.870122 5.981906 4.903610 4.822736 48 H 3.550660 5.128925 4.541803 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561647815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000049 0.000008 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1736 1633. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1614 1396. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000189 0.000000568 0.000000267 2 9 0.000000420 0.000001039 0.000000582 3 9 -0.000000244 0.000000434 -0.000000146 4 8 -0.000000106 -0.000000044 -0.000000156 5 7 0.000000645 -0.000000103 0.000000481 6 7 0.000000529 -0.000000397 0.000000241 7 7 0.000001181 -0.000000354 0.000000432 8 7 -0.000000296 0.000000187 -0.000000518 9 7 -0.000000522 -0.000002026 -0.000001208 10 6 0.000000845 -0.000000840 0.000000327 11 6 0.000000618 -0.000000304 0.000000627 12 6 0.000000598 0.000000171 0.000000335 13 6 -0.000000016 0.000000553 0.000000029 14 6 -0.000000266 0.000000419 0.000000215 15 6 -0.000000574 0.000000890 -0.000000049 16 6 -0.000000147 0.000000446 0.000000138 17 6 -0.000000297 0.000000302 0.000000047 18 6 -0.000000063 -0.000000162 -0.000000095 19 6 -0.000000320 -0.000001753 -0.000000891 20 6 -0.000000140 -0.000000559 -0.000000409 21 6 -0.000000100 -0.000000733 -0.000000217 22 6 -0.000000113 -0.000001161 -0.000000572 23 6 -0.000000327 -0.000001346 -0.000000735 24 6 -0.000000452 -0.000001104 -0.000000697 25 6 -0.000000338 -0.000000732 -0.000000636 26 6 0.000000075 0.000000534 0.000000130 27 6 -0.000000317 0.000000437 0.000000209 28 6 -0.000000243 0.000000602 0.000000222 29 6 0.000000013 0.000000982 0.000000256 30 6 0.000000024 0.000001143 0.000000681 31 6 0.000000180 0.000000856 0.000000598 32 1 0.000000950 -0.000001042 0.000000237 33 1 0.000000868 0.000000282 0.000000676 34 1 -0.000000102 -0.000000185 -0.000000044 35 1 0.000000036 0.000000870 0.000000365 36 1 -0.000000081 0.000000128 0.000000125 37 1 0.000000018 -0.000000593 -0.000000173 38 1 -0.000000083 -0.000001276 -0.000000553 39 1 -0.000000592 -0.000001279 -0.000000950 40 1 -0.000000469 -0.000000581 -0.000000584 41 1 -0.000000296 0.000000147 -0.000000151 42 1 -0.000000067 0.000001145 0.000000362 43 1 0.000000227 0.000001432 0.000000694 44 1 0.000000656 0.000000430 0.000000656 45 1 0.000000505 0.000000074 0.000000288 46 1 -0.000000724 0.000000553 -0.000000298 47 1 -0.000000686 0.000000985 -0.000000123 48 1 -0.000000596 0.000000964 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000609 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 0.000000069 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 95 DE= 0.00D+00 DEPred=-2.89D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00172 0.00300 0.00323 0.00415 0.00615 Eigenvalues --- 0.00800 0.00957 0.01134 0.01415 0.01636 Eigenvalues --- 0.01807 0.01925 0.02047 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02180 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02251 0.02262 0.02274 0.02298 0.02419 Eigenvalues --- 0.02497 0.02521 0.03252 0.04659 0.04688 Eigenvalues --- 0.04930 0.05147 0.05473 0.05557 0.05595 Eigenvalues --- 0.05794 0.05969 0.06758 0.06908 0.07296 Eigenvalues --- 0.07461 0.08549 0.08617 0.09838 0.12784 Eigenvalues --- 0.15140 0.15604 0.15762 0.15839 0.15961 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16018 0.16083 0.16190 0.16887 0.18306 Eigenvalues --- 0.19010 0.19393 0.20885 0.22024 0.22099 Eigenvalues --- 0.22388 0.22960 0.23274 0.23394 0.24009 Eigenvalues --- 0.24329 0.24554 0.24814 0.24952 0.25002 Eigenvalues --- 0.25150 0.25311 0.25818 0.26107 0.26999 Eigenvalues --- 0.27822 0.29571 0.29859 0.30716 0.31521 Eigenvalues --- 0.32915 0.33702 0.34452 0.34507 0.34551 Eigenvalues --- 0.34649 0.34687 0.34819 0.35336 0.35420 Eigenvalues --- 0.35425 0.35473 0.35493 0.35495 0.35662 Eigenvalues --- 0.35794 0.35973 0.36039 0.36640 0.36972 Eigenvalues --- 0.40282 0.40433 0.41048 0.42010 0.42455 Eigenvalues --- 0.43033 0.44540 0.45518 0.46053 0.46749 Eigenvalues --- 0.46880 0.46978 0.47579 0.47760 0.48077 Eigenvalues --- 0.48293 0.49101 0.49364 0.51067 0.51765 Eigenvalues --- 0.52528 0.54004 0.54373 0.56572 0.59641 Eigenvalues --- 0.63431 0.68248 1.26500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-8.39660564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71703227D-03 Quartic linear search produced a step of -0.48245. Iteration 1 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 -0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 -0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 -0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 -0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 -0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 -0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 -0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 -0.00000 0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 -0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 -0.00000 0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 -0.00000 0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 -0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 -0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 -0.00000 0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 -0.00000 0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 -0.00000 0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 -0.00000 0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 -0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 -0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05039 0.00000 -0.00000 0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 0.00000 -0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 -0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 -0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 -0.00000 0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R50 2.61728 -0.00000 -0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 0.00000 0.00000 -0.00000 0.00000 1.91393 A4 2.11194 -0.00000 -0.00000 0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 -0.00000 0.00000 2.25675 A6 1.78798 0.00000 0.00000 -0.00000 0.00000 1.78798 A7 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 -0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 -0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 -0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 -0.00000 0.00000 -0.00000 1.96622 A16 1.89861 0.00000 0.00000 -0.00000 0.00000 1.89861 A17 1.85934 -0.00000 -0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 -0.00000 0.00000 1.92938 A19 1.91255 0.00000 -0.00000 0.00000 0.00000 1.91255 A20 1.89531 -0.00000 -0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 -0.00000 0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 0.00000 -0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 -0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 -0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 -0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 -0.00000 0.00000 1.93082 A36 1.89652 -0.00000 -0.00000 0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 -0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 -0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 -0.00000 0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 -0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 0.00000 -0.00000 0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 -0.00000 0.00000 2.24920 A45 1.98996 -0.00000 -0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 0.00000 2.11495 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07520 -0.00000 -0.00000 0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 0.00000 2.10846 A52 2.09873 0.00000 0.00000 -0.00000 0.00000 2.09874 A53 2.07585 0.00000 -0.00000 0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 -0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 -0.00000 0.00000 0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 0.00000 -0.00000 0.00000 2.09505 A59 2.09439 -0.00000 -0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 0.00000 2.09371 A62 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 -0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 0.00000 -0.00000 0.00000 -0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 -0.00000 -0.00000 0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 -0.00000 -0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 -0.00000 -0.00000 0.00000 0.00000 2.13704 A75 2.06230 -0.00000 -0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 -0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 -0.00000 -0.00000 0.00000 0.00000 2.08261 A79 2.11943 -0.00000 -0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 -0.00000 0.00000 -0.00000 2.08270 A82 2.05320 -0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 0.00000 -0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 -0.00000 0.00000 -0.00000 0.00085 D2 3.11756 -0.00000 -0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 -0.00000 0.00000 -0.00000 0.00668 D4 -3.11308 0.00000 -0.00000 0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 -0.00000 -0.00000 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0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 -0.00000 0.00000 -0.00000 3.14054 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 0.000020 0.000004 NO Predicted change in Energy=-2.454397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976741 6.695594 2 9 0 -1.994331 10.815299 2.800162 3 9 0 2.387437 9.359508 -0.035672 4 8 0 1.081007 8.426306 4.480074 5 7 0 1.111718 11.204390 5.090346 6 7 0 2.122925 10.931867 5.939920 7 7 0 2.690434 12.624086 4.552360 8 7 0 -0.489789 7.380847 6.490489 9 7 0 3.765622 4.212195 11.970150 10 6 0 3.042698 11.807994 5.577972 11 6 0 1.467062 12.210279 4.272054 12 6 0 -0.110324 10.433971 5.116349 13 6 0 -0.055212 9.193688 4.184461 14 6 0 -1.352948 8.342990 4.379183 15 6 0 -1.366349 7.119118 3.456255 16 6 0 -1.476126 7.894294 5.808607 17 6 0 -2.183975 7.277365 8.050628 18 6 0 -0.864730 7.031730 7.769224 19 6 0 2.980443 4.692243 11.259923 20 6 0 0.122832 6.437034 8.679355 21 6 0 -0.115406 6.360104 10.059239 22 6 0 0.815458 5.786431 10.908636 23 6 0 2.015157 5.281930 10.387160 24 6 0 2.268652 5.359958 9.011455 25 6 0 1.327994 5.932996 8.170793 26 6 0 0.069228 9.646552 2.735067 27 6 0 1.185628 9.289129 1.978593 28 6 0 1.300304 9.719494 0.666067 29 6 0 0.336652 10.505365 0.054536 30 6 0 -0.781838 10.868906 0.796900 31 6 0 -0.894625 10.438576 2.108515 32 1 0 4.000350 11.863019 6.078368 33 1 0 0.811840 12.606951 3.509003 34 1 0 0.897433 7.979327 5.329610 35 1 0 -2.211483 8.977551 4.142627 36 1 0 -2.733966 7.070037 8.957433 37 1 0 -1.029288 6.766747 10.479633 38 1 0 0.623730 5.733895 11.974879 39 1 0 3.197003 4.969303 8.608652 40 1 0 1.518818 5.987082 7.104855 41 1 0 1.958421 8.674988 2.423761 42 1 0 0.460290 10.822977 -0.974644 43 1 0 -1.568516 11.481847 0.371007 44 1 0 -0.941633 11.084347 4.839498 45 1 0 -0.251107 10.109701 6.148898 46 1 0 -0.485588 6.498867 3.638243 47 1 0 -2.260924 6.517503 3.635825 48 1 0 -1.365835 7.427487 2.407922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916607 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441518 3.878644 5.595276 2.844491 0.000000 6 N 5.931757 5.179138 6.184657 3.081328 1.348549 7 N 7.626898 5.318734 5.639088 4.496314 2.190276 8 N 2.553697 5.260953 7.401642 2.757201 4.375467 9 N 9.342769 12.683325 13.135220 9.003729 10.161974 10 C 7.212076 5.837237 6.159338 4.060718 2.081057 11 C 6.590535 4.011693 5.246951 3.809299 1.344500 12 C 4.083911 3.009920 5.825514 2.419677 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002831 5.874924 2.437470 3.842908 15 C 3.712536 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225109 7.157483 2.930352 4.262578 17 C 1.713029 6.334061 9.519526 4.972829 5.919999 18 C 2.540625 6.346886 8.769922 4.068076 5.337961 19 C 8.183118 11.567530 12.236237 7.969783 9.163180 20 C 3.979654 7.629973 9.466836 4.744393 6.048683 21 C 4.695208 8.722002 10.824411 6.068581 7.047187 22 C 6.069209 9.946446 11.619633 6.954558 7.955787 23 C 6.759192 10.210617 11.198244 6.756730 7.996748 24 C 6.292588 9.301286 9.892473 5.598785 7.132389 25 C 4.977815 7.982381 8.955974 4.460830 6.109298 26 C 5.260947 2.372442 3.624015 2.357488 3.010147 27 C 6.418414 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033246 4.670624 29 C 7.835509 3.614970 2.350925 4.945901 5.142835 30 C 6.922661 2.342237 3.607737 4.796067 4.704443 31 C 5.602349 1.352646 4.066185 3.684650 3.674671 32 H 7.999581 6.912348 6.800775 4.784151 3.123167 33 H 6.771555 3.403978 5.058964 4.300375 2.134888 34 H 4.096397 4.775264 5.736834 0.977345 3.241019 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244724 10.599358 6.036575 6.843722 37 H 4.419061 8.734778 11.356411 6.572838 7.302123 38 H 6.765843 10.809734 12.669217 7.976859 8.806886 39 H 7.118190 9.739824 9.729010 5.785625 7.456755 40 H 4.922033 7.360997 7.944488 3.609843 5.607520 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111787 43 H 7.364438 2.554682 4.507690 5.765478 5.434409 44 H 4.146602 2.310725 6.150208 3.359381 2.072097 45 H 3.494411 3.840668 6.765620 2.719067 2.043568 46 H 4.204346 4.648685 5.471307 2.622579 5.177060 47 H 3.462164 4.386394 6.569943 3.940151 5.954600 48 H 4.608855 3.467871 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442876 6.431307 0.000000 9 N 9.176935 11.266745 7.627291 0.000000 10 C 1.320828 1.357194 5.736792 9.953830 0.000000 11 C 2.201424 1.321532 5.663402 11.336376 2.085638 12 C 2.431784 3.599852 3.369543 10.035340 3.470243 13 C 3.293506 4.409257 2.965302 10.001551 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169138 10.357304 6.776941 16 C 4.711397 6.427231 1.304398 8.888104 5.982475 17 C 6.029914 8.036489 2.305430 7.756006 7.345661 18 C 5.242472 7.366264 1.377543 6.858405 6.548456 19 C 8.244433 10.391806 6.482175 1.162487 9.106171 20 C 5.631022 7.867927 2.461142 5.389728 6.855028 21 C 6.548278 8.799769 3.730690 4.829853 7.728835 22 C 7.271391 9.522148 4.875024 3.508347 8.344807 23 C 7.191060 9.402560 5.085690 2.591201 8.171514 24 C 6.364097 8.533989 4.248323 3.508869 7.346095 25 C 5.531494 7.727870 2.867757 4.830973 6.646693 26 C 4.017560 4.363368 4.421439 11.335005 4.647092 27 C 4.389672 4.473327 5.177428 11.500558 4.769583 28 C 5.473580 5.047018 6.526684 12.813682 5.614676 29 C 6.165259 5.500880 7.201883 13.904809 6.287120 30 C 5.906968 5.407477 6.683473 13.777980 6.194160 31 C 4.901899 4.858136 5.358666 12.559362 5.423556 32 H 2.100222 2.150303 6.357755 9.659364 1.081906 33 H 3.230202 2.148954 6.155945 12.279567 3.145742 34 H 3.254505 5.039123 1.905309 8.155646 4.395741 35 H 5.082982 6.123225 3.320565 10.940956 6.138244 36 H 6.899892 8.926155 3.349440 7.712871 8.199930 37 H 6.920526 9.125641 4.072032 5.633697 8.125363 38 H 8.104766 10.336333 5.833601 3.491000 9.146940 39 H 6.620268 8.677892 4.888209 3.492308 7.481746 40 H 5.115948 7.206784 2.520819 5.645303 6.207786 41 H 4.181380 4.545563 4.920041 10.691868 4.576071 42 H 7.112482 6.226179 8.275211 14.906219 7.111671 43 H 6.703880 6.076765 7.445127 14.691528 6.962913 44 H 3.259708 3.955396 4.079932 10.964986 4.116298 45 H 2.521044 4.186136 2.760488 9.208782 3.749575 46 H 5.635029 6.959959 2.985501 9.629244 6.663196 47 H 6.634275 7.914944 3.468629 10.540146 7.738840 48 H 6.076771 6.932285 4.175762 11.318400 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552339 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965568 2.518982 1.503247 2.479215 17 C 7.207033 4.782696 4.811566 3.912246 4.669241 18 C 6.669694 4.379739 4.263790 3.667442 4.342920 19 C 10.375042 8.959006 8.918541 8.913518 9.256433 20 C 7.386583 5.359559 5.275881 4.929713 5.473908 21 C 8.379753 6.405355 6.522717 6.142180 6.763161 22 C 9.259300 7.483802 7.588281 7.339737 7.878726 23 C 9.257264 7.670895 7.619826 7.537241 7.927628 24 C 8.368474 6.824733 6.587693 6.593360 6.867905 25 C 7.390790 5.626470 5.332562 5.231809 5.558169 26 C 3.299843 2.514513 1.523586 2.534754 2.994815 27 C 3.724552 3.582690 2.532715 3.619720 3.661286 28 C 4.385768 4.722856 3.806966 4.766733 4.653831 29 C 4.687432 5.082011 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627681 33 H 1.081162 2.855834 3.585858 4.860543 5.904540 34 H 4.398165 2.662017 1.921868 2.469773 3.061720 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125484 5.740512 5.870850 4.948534 5.668840 37 H 8.625418 6.561847 6.816749 6.309103 7.040285 38 H 10.098924 8.346795 8.551126 8.270987 8.856986 39 H 8.615712 7.279916 6.927900 7.069103 7.210622 40 H 6.837808 5.136447 4.613957 4.607237 4.787272 41 H 4.019440 3.824102 2.724671 3.859930 3.813249 42 H 5.519605 6.130019 5.434766 6.172652 6.057066 43 H 4.996350 5.073721 4.697679 5.095525 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069167 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715869 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541160 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762405 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749114 10.280736 6.755623 27 C 4.868213 7.229870 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845924 8.739209 29 C 6.573673 8.983932 8.545517 12.897392 9.538582 30 C 5.869204 8.214726 7.958900 12.719308 9.088070 31 C 4.527934 6.853056 6.606899 11.479755 7.760380 32 H 6.768702 7.947572 7.061823 8.905546 7.158323 33 H 5.721197 7.616150 7.214114 11.288144 8.079303 34 H 2.422901 4.170343 3.155134 7.093127 3.768217 35 H 2.118887 4.261908 4.330377 9.796727 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939272 37 H 4.825921 2.737535 2.728299 4.581524 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183361 5.881621 4.632053 2.674491 3.407309 40 H 3.779869 4.033608 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746001 6.892770 42 H 7.638022 10.050822 9.622081 13.914801 10.608962 43 H 6.515102 8.776846 8.662128 13.614707 9.866075 44 H 3.376579 5.133018 5.001291 9.872362 6.121691 45 H 2.554309 3.921056 3.532123 8.118765 4.475659 46 H 2.763849 4.791630 4.182427 8.565470 5.078071 47 H 2.689320 4.480379 4.393036 9.430290 5.579064 48 H 3.434345 5.703684 5.399193 10.233749 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029840 9.069986 9.021702 7.912358 6.702396 27 C 8.693026 9.599561 9.351457 8.128497 7.044660 28 C 10.075784 10.982454 10.709932 9.465133 8.405906 29 C 10.838894 11.845214 11.698922 10.508769 9.368188 30 C 10.323001 11.429354 11.445985 10.350503 9.120795 31 C 8.969678 10.099949 10.178103 9.135056 7.873468 32 H 7.941590 8.390468 8.112793 7.341088 6.832635 33 H 9.098817 10.063502 10.119927 9.215105 8.157228 34 H 5.100697 5.995085 5.839868 4.722002 3.527771 35 H 6.800798 8.069975 8.397397 7.540826 6.166306 36 H 2.928282 4.248912 5.272154 5.287104 4.290826 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243783 9.035664 8.656314 7.381285 6.398776 42 H 11.916175 12.911440 12.736224 11.525489 10.406913 43 H 11.054665 12.213219 12.312798 11.263157 10.000809 44 H 7.088499 8.245588 8.554951 7.776874 6.541036 45 H 5.419285 6.517924 6.812208 6.091261 4.901681 46 H 6.433154 7.420169 7.299489 6.144457 4.914601 47 H 6.774087 7.930471 8.086534 7.124209 5.812737 48 H 7.825952 8.928227 8.927640 7.816061 6.534593 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616414 5.599618 6.417005 7.180004 7.193851 33 H 3.148715 3.672848 4.081458 4.071340 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335366 9.139799 10.509605 11.159109 10.518758 38 H 10.049403 10.624554 12.009662 12.843050 12.381082 39 H 8.133796 8.164815 9.447033 10.583123 10.566928 40 H 5.881164 6.106807 7.445579 8.456914 8.301538 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321366 3.651433 4.732408 5.437928 5.220943 47 H 4.003989 4.723034 5.635118 5.956180 5.402028 48 H 2.662833 3.187475 3.923730 4.232047 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461389 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027106 4.973614 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850981 8.752868 8.539059 5.212961 5.205185 37 H 9.141996 8.404783 9.278330 5.630749 6.814901 38 H 11.035605 9.150768 10.906206 7.019720 8.938898 39 H 9.429005 7.387220 9.488365 5.010027 8.078561 40 H 7.113643 6.460520 7.566547 2.739827 5.624309 41 H 3.368901 5.262049 4.237066 3.170741 4.520414 42 H 3.389606 7.959817 4.838310 6.929723 6.060564 43 H 2.135761 7.983203 4.096215 6.552580 4.572748 44 H 2.806689 5.154059 2.676417 3.641912 2.556704 45 H 4.104506 4.599346 3.786180 2.555165 3.024890 46 H 4.246020 7.406212 6.245696 2.639173 3.062187 47 H 4.424281 8.587439 6.821975 3.870537 2.512196 48 H 3.062408 7.870328 5.725513 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305429 0.000000 38 H 4.707906 2.456626 0.000000 39 H 6.301676 4.959124 4.305556 0.000000 40 H 4.763508 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801412 10.082424 7.315672 5.415785 42 H 11.087560 12.242235 13.914583 11.558315 9.475477 43 H 9.723634 11.167240 13.133725 11.531790 9.223274 44 H 6.023664 7.103554 9.054908 8.290270 6.096538 45 H 4.826180 5.525954 7.338601 6.660596 4.587208 46 H 5.803036 6.868186 8.444837 6.372284 4.036950 47 H 5.371087 6.958215 8.858616 7.544196 5.157709 48 H 6.700421 8.105699 9.917322 8.081535 5.697120 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490509 6.393070 6.056208 4.762102 4.404145 47 H 4.891494 6.870120 5.981905 4.903613 4.822736 48 H 3.550661 5.128922 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563405716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1850. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1406 187. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000011 0.000000638 0.000000212 2 9 0.000000330 0.000001079 0.000000649 3 9 -0.000000355 0.000000465 -0.000000055 4 8 -0.000000140 -0.000000002 -0.000000080 5 7 0.000000692 -0.000000044 0.000000369 6 7 0.000000685 -0.000000575 0.000000277 7 7 0.000000884 -0.000000415 0.000000434 8 7 -0.000000176 -0.000000011 -0.000000069 9 7 -0.000000437 -0.000002074 -0.000001124 10 6 0.000000860 -0.000000776 0.000000379 11 6 0.000000835 -0.000000094 0.000000527 12 6 0.000000455 0.000000152 0.000000385 13 6 0.000000054 0.000000324 0.000000167 14 6 -0.000000152 0.000000628 0.000000153 15 6 -0.000000571 0.000000801 -0.000000085 16 6 -0.000000218 0.000000443 0.000000029 17 6 0.000000010 0.000000190 0.000000024 18 6 -0.000000133 -0.000000142 -0.000000094 19 6 -0.000000345 -0.000001761 -0.000000921 20 6 -0.000000232 -0.000000505 -0.000000386 21 6 -0.000000078 -0.000000727 -0.000000375 22 6 -0.000000195 -0.000001081 -0.000000533 23 6 -0.000000354 -0.000001313 -0.000000796 24 6 -0.000000458 -0.000001140 -0.000000820 25 6 -0.000000399 -0.000000734 -0.000000541 26 6 0.000000009 0.000000559 0.000000235 27 6 -0.000000156 0.000000409 0.000000050 28 6 -0.000000168 0.000000613 0.000000105 29 6 -0.000000052 0.000000979 0.000000360 30 6 0.000000124 0.000001132 0.000000544 31 6 0.000000136 0.000000937 0.000000472 32 1 0.000000944 -0.000001055 0.000000236 33 1 0.000000879 0.000000219 0.000000716 34 1 -0.000000152 -0.000000115 -0.000000171 35 1 -0.000000013 0.000000893 0.000000347 36 1 -0.000000024 0.000000165 0.000000060 37 1 0.000000059 -0.000000557 -0.000000174 38 1 -0.000000051 -0.000001257 -0.000000529 39 1 -0.000000593 -0.000001312 -0.000000935 40 1 -0.000000483 -0.000000607 -0.000000582 41 1 -0.000000274 0.000000131 -0.000000138 42 1 -0.000000067 0.000001132 0.000000402 43 1 0.000000244 0.000001411 0.000000730 44 1 0.000000601 0.000000445 0.000000602 45 1 0.000000480 0.000000020 0.000000347 46 1 -0.000000711 0.000000541 -0.000000284 47 1 -0.000000706 0.000001000 -0.000000096 48 1 -0.000000598 0.000000990 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000014 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 96 DE= -3.59D-11 DEPred=-2.45D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00293 0.00323 0.00411 0.00602 Eigenvalues --- 0.00805 0.00960 0.01142 0.01411 0.01637 Eigenvalues --- 0.01807 0.01925 0.02049 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02251 0.02262 0.02275 0.02297 0.02421 Eigenvalues --- 0.02497 0.02521 0.03256 0.04662 0.04688 Eigenvalues --- 0.04954 0.05147 0.05475 0.05555 0.05597 Eigenvalues --- 0.05811 0.05982 0.06756 0.06915 0.07304 Eigenvalues --- 0.07458 0.08565 0.08616 0.09845 0.12779 Eigenvalues --- 0.15106 0.15604 0.15772 0.15852 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16018 0.16084 0.16193 0.16871 0.18374 Eigenvalues --- 0.19033 0.19410 0.20905 0.22029 0.22166 Eigenvalues --- 0.22417 0.22966 0.23279 0.23397 0.24005 Eigenvalues --- 0.24341 0.24562 0.24814 0.24956 0.25003 Eigenvalues --- 0.25152 0.25309 0.25815 0.26126 0.26978 Eigenvalues --- 0.27821 0.29570 0.29848 0.30701 0.31508 Eigenvalues --- 0.32898 0.33706 0.34455 0.34507 0.34551 Eigenvalues --- 0.34664 0.34698 0.34819 0.35337 0.35420 Eigenvalues --- 0.35426 0.35470 0.35494 0.35496 0.35663 Eigenvalues --- 0.35797 0.35972 0.36045 0.36648 0.36981 Eigenvalues --- 0.40290 0.40440 0.41076 0.42013 0.42453 Eigenvalues --- 0.43010 0.44605 0.45515 0.46056 0.46746 Eigenvalues --- 0.46861 0.46968 0.47577 0.47769 0.48077 Eigenvalues --- 0.48294 0.49090 0.49411 0.51107 0.51794 Eigenvalues --- 0.52559 0.53999 0.54391 0.56548 0.59638 Eigenvalues --- 0.63365 0.68243 1.26518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.61428452D-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= 1.77068568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.122793D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976750 6.695597 2 9 0 -1.994332 10.815296 2.800160 3 9 0 2.387438 9.359507 -0.035672 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111717 11.204394 5.090344 6 7 0 2.122924 10.931873 5.939919 7 7 0 2.690431 12.624091 4.552357 8 7 0 -0.489788 7.380847 6.490490 9 7 0 3.765619 4.212183 11.970148 10 6 0 3.042696 11.808001 5.577970 11 6 0 1.467059 12.210281 4.272051 12 6 0 -0.110325 10.433973 5.116348 13 6 0 -0.055211 9.193689 4.184461 14 6 0 -1.352947 8.342990 4.379184 15 6 0 -1.366346 7.119117 3.456258 16 6 0 -1.476124 7.894297 5.808608 17 6 0 -2.183972 7.277374 8.050631 18 6 0 -0.864728 7.031733 7.769225 19 6 0 2.980441 4.692234 11.259921 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115407 6.360099 10.059239 22 6 0 0.815457 5.786424 10.908636 23 6 0 2.015155 5.281924 10.387159 24 6 0 2.268651 5.359956 9.011454 25 6 0 1.327995 5.932997 8.170794 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185629 9.289128 1.978594 28 6 0 1.300305 9.719492 0.666066 29 6 0 0.336652 10.505362 0.054535 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894625 10.438574 2.108513 32 1 0 4.000346 11.863028 6.078367 33 1 0 0.811837 12.606951 3.509000 34 1 0 0.897434 7.979328 5.329611 35 1 0 -2.211482 8.977550 4.142627 36 1 0 -2.733963 7.070050 8.957438 37 1 0 -1.029289 6.766741 10.479634 38 1 0 0.623727 5.733884 11.974878 39 1 0 3.197003 4.969302 8.608651 40 1 0 1.518820 5.987086 7.104856 41 1 0 1.958423 8.674989 2.423762 42 1 0 0.460290 10.822972 -0.974646 43 1 0 -1.568517 11.481842 0.371004 44 1 0 -0.941635 11.084347 4.839496 45 1 0 -0.251108 10.109703 6.148897 46 1 0 -0.485585 6.498866 3.638247 47 1 0 -2.260921 6.517501 3.635829 48 1 0 -1.365833 7.427484 2.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441513 3.878644 5.595276 2.844492 0.000000 6 N 5.931752 5.179138 6.184658 3.081329 1.348549 7 N 7.626892 5.318734 5.639089 4.496314 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375470 9 N 9.342770 12.683328 13.135221 9.003731 10.161983 10 C 7.212071 5.837237 6.159340 4.060719 2.081057 11 C 6.590529 4.011692 5.246951 3.809300 1.344500 12 C 4.083906 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712540 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972828 5.919996 18 C 2.540625 6.346886 8.769923 4.068076 5.337962 19 C 8.183118 11.567533 12.236238 7.969785 9.163189 20 C 3.979654 7.629974 9.466836 4.744394 6.048687 21 C 4.695208 8.722005 10.824413 6.068583 7.047193 22 C 6.069209 9.946449 11.619635 6.954560 7.955796 23 C 6.759192 10.210619 11.198245 6.756732 7.996755 24 C 6.292589 9.301287 9.892472 5.598786 7.132394 25 C 4.977815 7.982381 8.955974 4.460830 6.109302 26 C 5.260946 2.372442 3.624015 2.357488 3.010148 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670625 29 C 7.835508 3.614970 2.350925 4.945901 5.142835 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602347 1.352646 4.066185 3.684650 3.674671 32 H 7.999576 6.912348 6.800777 4.784153 3.123167 33 H 6.771550 3.403978 5.058964 4.300374 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241020 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036574 6.843717 37 H 4.419061 8.734782 11.356413 6.572840 7.302131 38 H 6.765843 10.809738 12.669220 7.976862 8.806896 39 H 7.118190 9.739824 9.729009 5.785625 7.456760 40 H 4.922033 7.360996 7.944486 3.609842 5.607521 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990265 6.111787 43 H 7.364436 2.554682 4.507690 5.765478 5.434409 44 H 4.146595 2.310726 6.150209 3.359381 2.072097 45 H 3.494405 3.840668 6.765620 2.719066 2.043569 46 H 4.204349 4.648685 5.471308 2.622579 5.177060 47 H 3.462169 4.386394 6.569943 3.940151 5.954600 48 H 4.608857 3.467871 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431311 0.000000 9 N 9.176946 11.266758 7.627291 0.000000 10 C 1.320828 1.357194 5.736796 9.953843 0.000000 11 C 2.201424 1.321532 5.663405 11.336386 2.085638 12 C 2.431784 3.599852 3.369546 10.035346 3.470243 13 C 3.293507 4.409257 2.965304 10.001553 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169136 10.357299 6.776942 16 C 4.711397 6.427231 1.304398 8.888105 5.982475 17 C 6.029911 8.036486 2.305430 7.756006 7.345658 18 C 5.242473 7.366265 1.377543 6.858405 6.548458 19 C 8.244444 10.391818 6.482175 1.162487 9.106184 20 C 5.631027 7.867932 2.461142 5.389728 6.855033 21 C 6.548285 8.799776 3.730691 4.829853 7.728843 22 C 7.271400 9.522158 4.875024 3.508347 8.344817 23 C 7.191069 9.402570 5.085690 2.591201 8.171524 24 C 6.364104 8.533996 4.248323 3.508869 7.346103 25 C 5.531498 7.727875 2.867756 4.830973 6.646698 26 C 4.017561 4.363368 4.421440 11.335008 4.647093 27 C 4.389673 4.473327 5.177429 11.500560 4.769584 28 C 5.473581 5.047019 6.526684 12.813683 5.614677 29 C 6.165260 5.500881 7.201883 13.904810 6.287120 30 C 5.906968 5.407477 6.683474 13.777982 6.194160 31 C 4.901899 4.858136 5.358667 12.559365 5.423556 32 H 2.100222 2.150303 6.357759 9.659379 1.081906 33 H 3.230202 2.148954 6.155947 12.279576 3.145742 34 H 3.254508 5.039124 1.905310 8.155648 4.395743 35 H 5.082983 6.123225 3.320565 10.940957 6.138245 36 H 6.899888 8.926150 3.349440 7.712871 8.199925 37 H 6.920534 9.125649 4.072033 5.633697 8.125372 38 H 8.104777 10.336345 5.833602 3.491000 9.146952 39 H 6.620274 8.677898 4.888208 3.492308 7.481753 40 H 5.115950 7.206785 2.520817 5.645304 6.207788 41 H 4.181380 4.545564 4.920042 10.691869 4.576072 42 H 7.112483 6.226179 8.275212 14.906221 7.111672 43 H 6.703880 6.076765 7.445128 14.691531 6.962913 44 H 3.259708 3.955396 4.079934 10.964993 4.116297 45 H 2.521044 4.186136 2.760491 9.208789 3.749575 46 H 5.635030 6.959960 2.985498 9.629238 6.663198 47 H 6.634275 7.914944 3.468627 10.540140 7.738840 48 H 6.076771 6.932285 4.175760 11.318395 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207029 4.782693 4.811565 3.912246 4.669243 18 C 6.669695 4.379740 4.263791 3.667442 4.342919 19 C 10.375051 8.959012 8.918544 8.913518 9.256429 20 C 7.386587 5.359562 5.275882 4.929713 5.473906 21 C 8.379760 6.405360 6.522720 6.142181 6.763159 22 C 9.259308 7.483808 7.588284 7.339737 7.878723 23 C 9.257272 7.670901 7.619829 7.537241 7.927624 24 C 8.368479 6.824736 6.587694 6.593359 6.867901 25 C 7.390793 5.626472 5.332562 5.231808 5.558165 26 C 3.299843 2.514513 1.523586 2.534754 2.994815 27 C 3.724552 3.582690 2.532715 3.619721 3.661286 28 C 4.385768 4.722856 3.806967 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211507 6.628396 7.627683 33 H 1.081162 2.855834 3.585858 4.860543 5.904540 34 H 4.398166 2.662018 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125479 5.740507 5.870849 4.948534 5.668842 37 H 8.625426 6.561853 6.816752 6.309105 7.040283 38 H 10.098934 8.346802 8.551129 8.270988 8.856983 39 H 8.615717 7.279919 6.927900 7.069102 7.210618 40 H 6.837808 5.136446 4.613956 4.607235 4.787269 41 H 4.019440 3.824102 2.724671 3.859930 3.813249 42 H 5.519605 6.130019 5.434766 6.172652 6.057066 43 H 4.996350 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176342 2.732620 4.175844 46 H 6.069167 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025699 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511700 7.359633 28 C 6.122551 8.522671 7.897233 11.845925 8.739209 29 C 6.573673 8.983931 8.545517 12.897394 9.538582 30 C 5.869204 8.214725 7.958900 12.719310 9.088071 31 C 4.527934 6.853055 6.606899 11.479757 7.760381 32 H 6.768702 7.947568 7.061825 8.905560 7.158329 33 H 5.721196 7.616146 7.214115 11.288152 8.079306 34 H 2.422901 4.170342 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825922 2.737534 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881621 4.632053 2.674491 3.407309 40 H 3.779868 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050822 9.622082 13.914803 10.608962 43 H 6.515102 8.776845 8.662128 13.614709 9.866076 44 H 3.376578 5.133014 5.001291 9.872368 6.121694 45 H 2.554308 3.921052 3.532123 8.118771 4.475662 46 H 2.763849 4.791631 4.182425 8.565464 5.078068 47 H 2.689320 4.480381 4.393035 9.430284 5.579061 48 H 3.434345 5.703685 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029842 9.069988 9.021703 7.912358 6.702396 27 C 8.693028 9.599563 9.351458 8.128497 7.044659 28 C 10.075785 10.982456 10.709933 9.465133 8.405905 29 C 10.838896 11.845216 11.698923 10.508769 9.368188 30 C 10.323003 11.429356 11.445987 10.350503 9.120795 31 C 8.969681 10.099952 10.178105 9.135057 7.873468 32 H 7.941599 8.390479 8.112804 7.341097 6.832641 33 H 9.098823 10.063509 10.119934 9.215110 8.157230 34 H 5.100699 5.995087 5.839870 4.722003 3.527771 35 H 6.800800 8.069976 8.397398 7.540826 6.166306 36 H 2.928281 4.248911 5.272155 5.287105 4.290827 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243785 9.035666 8.656315 7.381285 6.398775 42 H 11.916177 12.911442 12.736225 11.525489 10.406913 43 H 11.054667 12.213222 12.312800 11.263158 10.000809 44 H 7.088504 8.245594 8.554956 7.776877 6.541037 45 H 5.419291 6.517930 6.812214 6.091265 4.901684 46 H 6.433151 7.420164 7.299484 6.144452 4.914597 47 H 6.774083 7.930466 8.086528 7.124204 5.812733 48 H 7.825950 8.928225 8.927636 7.816057 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616415 5.599620 6.417007 7.180005 7.193851 33 H 3.148715 3.672848 4.081457 4.071340 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335369 9.139802 10.509608 11.159112 10.518761 38 H 10.049406 10.624556 12.009665 12.843053 12.381085 39 H 8.133796 8.164814 9.447032 10.583122 10.566927 40 H 5.881162 6.106805 7.445577 8.456913 8.301536 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651434 4.732409 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187475 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461390 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027109 4.973615 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850980 8.752863 8.539055 5.212961 5.205185 37 H 9.141999 8.404792 9.278337 5.630752 6.814904 38 H 11.035608 9.150781 10.906215 7.019723 8.938900 39 H 9.429005 7.387229 9.488369 5.010027 8.078560 40 H 7.113642 6.460523 7.566547 2.739826 5.624307 41 H 3.368901 5.262051 4.237066 3.170741 4.520414 42 H 3.389606 7.959818 4.838310 6.929723 6.060564 43 H 2.135761 7.983203 4.096214 6.552580 4.572748 44 H 2.806689 5.154059 2.676417 3.641913 2.556704 45 H 4.104506 4.599346 3.786180 2.555166 3.024890 46 H 4.246021 7.406214 6.245696 2.639171 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062408 7.870329 5.725512 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305426 0.000000 38 H 4.707905 2.456626 0.000000 39 H 6.301678 4.959124 4.305556 0.000000 40 H 4.763510 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801415 10.082426 7.315671 5.415784 42 H 11.087559 12.242238 13.914586 11.558314 9.475475 43 H 9.723632 11.167244 13.133729 11.531790 9.223272 44 H 6.023659 7.103560 9.054915 8.290273 6.096537 45 H 4.826175 5.525961 7.338609 6.660599 4.587208 46 H 5.803038 6.868184 8.444832 6.372279 4.036947 47 H 5.371090 6.958212 8.858611 7.544191 5.157706 48 H 6.700423 8.105698 9.917320 8.081530 5.697116 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562571 7.194422 6.082958 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762102 4.404145 47 H 4.891495 6.870120 5.981905 4.903613 4.822736 48 H 3.550661 5.128923 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562430077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000009 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2840 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1614 1396. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 0.000000596 0.000000250 2 9 0.000000317 0.000001088 0.000000666 3 9 -0.000000376 0.000000464 -0.000000037 4 8 -0.000000107 -0.000000016 -0.000000118 5 7 0.000000575 -0.000000058 0.000000307 6 7 0.000000795 -0.000000596 0.000000389 7 7 0.000000839 -0.000000486 0.000000445 8 7 -0.000000029 -0.000000025 -0.000000014 9 7 -0.000000357 -0.000002102 -0.000001053 10 6 0.000000860 -0.000000739 0.000000307 11 6 0.000000959 0.000000018 0.000000532 12 6 0.000000396 0.000000124 0.000000367 13 6 0.000000089 0.000000316 0.000000220 14 6 -0.000000134 0.000000617 0.000000117 15 6 -0.000000574 0.000000802 -0.000000078 16 6 -0.000000339 0.000000499 -0.000000012 17 6 0.000000002 0.000000162 -0.000000019 18 6 -0.000000205 -0.000000128 -0.000000021 19 6 -0.000000640 -0.000001594 -0.000001188 20 6 -0.000000234 -0.000000507 -0.000000400 21 6 -0.000000075 -0.000000720 -0.000000378 22 6 -0.000000061 -0.000001147 -0.000000556 23 6 -0.000000245 -0.000001373 -0.000000686 24 6 -0.000000449 -0.000001155 -0.000000677 25 6 -0.000000406 -0.000000753 -0.000000533 26 6 -0.000000007 0.000000554 0.000000270 27 6 -0.000000091 0.000000382 -0.000000006 28 6 -0.000000199 0.000000648 0.000000063 29 6 -0.000000043 0.000000964 0.000000402 30 6 0.000000176 0.000001125 0.000000506 31 6 0.000000077 0.000000983 0.000000418 32 1 0.000000922 -0.000001070 0.000000223 33 1 0.000000868 0.000000209 0.000000724 34 1 -0.000000166 -0.000000126 -0.000000147 35 1 -0.000000025 0.000000910 0.000000345 36 1 -0.000000010 0.000000162 0.000000023 37 1 0.000000064 -0.000000559 -0.000000176 38 1 -0.000000058 -0.000001245 -0.000000554 39 1 -0.000000615 -0.000001295 -0.000000939 40 1 -0.000000482 -0.000000606 -0.000000592 41 1 -0.000000276 0.000000118 -0.000000124 42 1 -0.000000069 0.000001129 0.000000420 43 1 0.000000249 0.000001411 0.000000742 44 1 0.000000589 0.000000453 0.000000599 45 1 0.000000484 0.000000020 0.000000372 46 1 -0.000000700 0.000000540 -0.000000277 47 1 -0.000000708 0.000001005 -0.000000093 48 1 -0.000000598 0.000001002 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002102 RMS 0.000000606 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 0.000000034 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 97 Trust test= 0.00D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00293 0.00323 0.00412 0.00609 Eigenvalues --- 0.00811 0.00956 0.01142 0.01411 0.01637 Eigenvalues --- 0.01807 0.01926 0.02052 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02251 0.02262 0.02275 0.02298 0.02419 Eigenvalues --- 0.02496 0.02523 0.03253 0.04660 0.04688 Eigenvalues --- 0.04946 0.05151 0.05474 0.05556 0.05596 Eigenvalues --- 0.05811 0.05978 0.06755 0.06913 0.07303 Eigenvalues --- 0.07457 0.08561 0.08616 0.09840 0.12779 Eigenvalues --- 0.15125 0.15597 0.15774 0.15847 0.15961 Eigenvalues --- 0.15995 0.15999 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16083 0.16192 0.16884 0.18355 Eigenvalues --- 0.19036 0.19415 0.20905 0.22027 0.22121 Eigenvalues --- 0.22398 0.22964 0.23278 0.23392 0.24010 Eigenvalues --- 0.24332 0.24566 0.24814 0.24961 0.25004 Eigenvalues --- 0.25152 0.25304 0.25815 0.26118 0.26981 Eigenvalues --- 0.27825 0.29571 0.29850 0.30704 0.31507 Eigenvalues --- 0.32910 0.33711 0.34455 0.34507 0.34550 Eigenvalues --- 0.34668 0.34704 0.34819 0.35337 0.35420 Eigenvalues --- 0.35426 0.35471 0.35493 0.35496 0.35664 Eigenvalues --- 0.35799 0.35972 0.36054 0.36653 0.36989 Eigenvalues --- 0.40281 0.40435 0.41032 0.42012 0.42455 Eigenvalues --- 0.42997 0.44624 0.45510 0.46064 0.46752 Eigenvalues --- 0.46854 0.46969 0.47579 0.47776 0.48077 Eigenvalues --- 0.48292 0.49099 0.49409 0.51072 0.51796 Eigenvalues --- 0.52598 0.54000 0.54414 0.56559 0.59641 Eigenvalues --- 0.63345 0.68267 1.26483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.20414372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76404145D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 -0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 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D102 0.01503 0.00000 0.00000 0.00000 0.00000 0.01503 D103 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.042321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964509 7.976723 6.695586 2 9 0 -1.994329 10.815307 2.800169 3 9 0 2.387429 9.359508 -0.035677 4 8 0 1.081005 8.426299 4.480069 5 7 0 1.111724 11.204381 5.090349 6 7 0 2.122931 10.931854 5.939922 7 7 0 2.690445 12.624070 4.552362 8 7 0 -0.489790 7.380847 6.490488 9 7 0 3.765630 4.212225 11.970158 10 6 0 3.042707 11.807977 5.577974 11 6 0 1.467071 12.210268 4.272057 12 6 0 -0.110321 10.433966 5.116352 13 6 0 -0.055213 9.193685 4.184460 14 6 0 -1.352951 8.342989 4.379181 15 6 0 -1.366355 7.119120 3.456249 16 6 0 -1.476129 7.894289 5.808603 17 6 0 -2.183981 7.277349 8.050620 18 6 0 -0.864733 7.031724 7.769220 19 6 0 2.980448 4.692266 11.259929 20 6 0 0.122831 6.437034 8.679353 21 6 0 -0.115411 6.360102 10.059236 22 6 0 0.815456 5.786437 10.908636 23 6 0 2.015159 5.281945 10.387163 24 6 0 2.268657 5.359974 9.011458 25 6 0 1.327998 5.933005 8.170794 26 6 0 0.069226 9.646553 2.735067 27 6 0 1.185623 9.289127 1.978591 28 6 0 1.300299 9.719496 0.666065 29 6 0 0.336649 10.505373 0.054539 30 6 0 -0.781839 10.868916 0.796906 31 6 0 -0.894625 10.438582 2.108519 32 1 0 4.000359 11.862998 6.078369 33 1 0 0.811850 12.606943 3.509007 34 1 0 0.897432 7.979321 5.329607 35 1 0 -2.211484 8.977553 4.142628 36 1 0 -2.733973 7.070015 8.957423 37 1 0 -1.029296 6.766739 10.479628 38 1 0 0.623726 5.733900 11.974879 39 1 0 3.197012 4.969326 8.608658 40 1 0 1.518824 5.987091 7.104857 41 1 0 1.958415 8.674983 2.423756 42 1 0 0.460287 10.822988 -0.974640 43 1 0 -1.568514 11.481861 0.371015 44 1 0 -0.941629 11.084344 4.839505 45 1 0 -0.251103 10.109692 6.148900 46 1 0 -0.485595 6.498867 3.638234 47 1 0 -2.260931 6.517506 3.635819 48 1 0 -1.365842 7.427492 2.407918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916612 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634309 4.241120 4.792660 0.000000 5 N 5.441529 3.878643 5.595277 2.844491 0.000000 6 N 5.931768 5.179137 6.184659 3.081328 1.348549 7 N 7.626910 5.318732 5.639085 4.496310 2.190275 8 N 2.553697 5.260951 7.401643 2.757200 4.375461 9 N 9.342769 12.683317 13.135221 9.003725 10.161951 10 C 7.212088 5.837236 6.159339 4.060715 2.081057 11 C 6.590546 4.011691 5.246948 3.809296 1.344500 12 C 4.083921 3.009919 5.825514 2.419677 1.444857 13 C 4.031222 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002832 5.874923 2.437470 3.842909 15 C 3.712530 3.806125 5.594978 2.957447 5.049804 16 C 1.734592 4.225109 7.157483 2.930353 4.262579 17 C 1.713029 6.334063 9.519526 4.972831 5.920005 18 C 2.540625 6.346885 8.769923 4.068077 5.337959 19 C 8.183117 11.567522 12.236238 7.969779 9.163159 20 C 3.979654 7.629970 9.466837 4.744392 6.048674 21 C 4.695207 8.721997 10.824413 6.068582 7.047179 22 C 6.069208 9.946440 11.619635 6.954557 7.955775 23 C 6.759192 10.210611 11.198245 6.756727 7.996730 24 C 6.292589 9.301281 9.892474 5.598781 7.132369 25 C 4.977815 7.982377 8.955975 4.460827 6.109282 26 C 5.260950 2.372442 3.624015 2.357488 3.010147 27 C 6.418415 3.621645 2.346607 2.648172 3.654682 28 C 7.588213 4.075509 1.343088 4.033247 4.670625 29 C 7.835511 3.614970 2.350925 4.945901 5.142834 30 C 6.922663 2.342237 3.607737 4.796067 4.704442 31 C 5.602352 1.352646 4.066185 3.684650 3.674670 32 H 7.999592 6.912347 6.800776 4.784149 3.123167 33 H 6.771566 3.403976 5.058959 4.300371 2.134888 34 H 4.096400 4.775264 5.736835 0.977345 3.241015 35 H 2.843643 2.286195 6.225281 3.355329 4.111041 36 H 2.447688 7.244727 10.599358 6.036577 6.843730 37 H 4.419060 8.734774 11.356412 6.572839 7.302121 38 H 6.765842 10.809727 12.669219 7.976859 8.806875 39 H 7.118190 9.739818 9.729011 5.785620 7.456731 40 H 4.922033 7.360995 7.944488 3.609838 5.607503 41 H 6.555248 4.510749 2.588713 2.249471 3.771666 42 H 8.869207 4.502709 2.595631 5.990264 6.111786 43 H 7.364441 2.554682 4.507690 5.765478 5.434408 44 H 4.146612 2.310725 6.150210 3.359381 2.072098 45 H 3.494424 3.840668 6.765621 2.719066 2.043568 46 H 4.204340 4.648686 5.471304 2.622579 5.177059 47 H 3.462154 4.386397 6.569940 3.940151 5.954600 48 H 4.608849 3.467873 4.877590 3.358346 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442869 6.431300 0.000000 9 N 9.176907 11.266715 7.627290 0.000000 10 C 1.320828 1.357194 5.736785 9.953798 0.000000 11 C 2.201424 1.321532 5.663396 11.336350 2.085638 12 C 2.431784 3.599852 3.369537 10.035323 3.470243 13 C 3.293507 4.409255 2.965300 10.001544 4.286433 14 C 4.606504 5.891239 2.475556 10.044203 5.724076 15 C 5.734168 6.925573 3.169143 10.357314 6.776940 16 C 4.711398 6.427232 1.304398 8.888104 5.982476 17 C 6.029920 8.036496 2.305430 7.756006 7.345668 18 C 5.242469 7.366261 1.377543 6.858405 6.548453 19 C 8.244408 10.391779 6.482175 1.162487 9.106142 20 C 5.631011 7.867917 2.461142 5.389727 6.855017 21 C 6.548269 8.799760 3.730690 4.829853 7.728826 22 C 7.271377 9.522134 4.875023 3.508347 8.344792 23 C 7.191039 9.402538 5.085690 2.591201 8.171490 24 C 6.364072 8.533964 4.248323 3.508869 7.346068 25 C 5.531474 7.727851 2.867757 4.830973 6.646672 26 C 4.017561 4.363365 4.421438 11.335001 4.647091 27 C 4.389674 4.473324 5.177428 11.500556 4.769583 28 C 5.473582 5.047015 6.526684 12.813681 5.614676 29 C 6.165260 5.500877 7.201882 13.904806 6.287119 30 C 5.906968 5.407474 6.683472 13.777975 6.194158 31 C 4.901899 4.858133 5.358665 12.559356 5.423554 32 H 2.100222 2.150303 6.357748 9.659327 1.081906 33 H 3.230202 2.148954 6.155938 12.279544 3.145742 34 H 3.254502 5.039117 1.905309 8.155642 4.395736 35 H 5.082983 6.123225 3.320564 10.940954 6.138244 36 H 6.899901 8.926165 3.349440 7.712871 8.199939 37 H 6.920524 9.125639 4.072031 5.633697 8.125362 38 H 8.104754 10.336321 5.833601 3.490999 9.146927 39 H 6.620237 8.677860 4.888209 3.492308 7.481711 40 H 5.115926 7.206762 2.520820 5.645303 6.207761 41 H 4.181383 4.545561 4.920041 10.691868 4.576072 42 H 7.112483 6.226175 8.275211 14.906217 7.111670 43 H 6.703879 6.076762 7.445126 14.691522 6.962911 44 H 3.259708 3.955397 4.079926 10.964968 4.116298 45 H 2.521043 4.186136 2.760481 9.208763 3.749575 46 H 5.635029 6.959955 2.985508 9.629258 6.663194 47 H 6.634275 7.914942 3.468635 10.540160 7.738838 48 H 6.076771 6.932282 4.175766 11.318410 6.976618 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380058 1.552339 0.000000 14 C 4.787467 2.541600 1.563881 0.000000 15 C 5.883335 3.914302 2.559923 1.532918 0.000000 16 C 5.445280 2.965569 2.518982 1.503247 2.479215 17 C 7.207039 4.782701 4.811569 3.912246 4.669239 18 C 6.669691 4.379737 4.263790 3.667443 4.342923 19 C 10.375019 8.958990 8.918535 8.913519 9.256443 20 C 7.386574 5.359552 5.275878 4.929713 5.473913 21 C 8.379745 6.405349 6.522715 6.142180 6.763165 22 C 9.259287 7.483792 7.588277 7.339737 7.878732 23 C 9.257245 7.670882 7.619822 7.537241 7.927636 24 C 8.368452 6.824718 6.587688 6.593361 6.867915 25 C 7.390773 5.626458 5.332558 5.231810 5.558178 26 C 3.299840 2.514513 1.523586 2.534754 2.994815 27 C 3.724549 3.582691 2.532715 3.619719 3.661284 28 C 4.385765 4.722856 3.806967 4.766732 4.653829 29 C 4.687428 5.082011 4.350900 5.121834 5.092992 30 C 4.351264 4.392919 3.848365 4.420314 4.634085 31 C 3.660243 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211505 6.628395 7.627680 33 H 1.081162 2.855834 3.585856 4.860542 5.904537 34 H 4.398160 2.662015 1.921867 2.469774 3.061722 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125493 5.740518 5.870853 4.948534 5.668837 37 H 8.625416 6.561844 6.816748 6.309102 7.040286 38 H 10.098913 8.346785 8.551122 8.270986 8.856992 39 H 8.615686 7.279900 6.927894 7.069105 7.210634 40 H 6.837790 5.136434 4.613952 4.607239 4.787283 41 H 4.019438 3.824103 2.724671 3.859929 3.813246 42 H 5.519601 6.130018 5.434767 6.172652 6.057065 43 H 4.996347 5.073720 4.697679 5.095525 5.347246 44 H 2.718738 1.091196 2.188471 2.810002 4.220994 45 H 3.299558 1.091388 2.176343 2.732620 4.175845 46 H 6.069163 4.220269 2.783099 2.168432 1.092506 47 H 6.834496 4.706991 3.511144 2.170117 1.092910 48 H 5.863050 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695922 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025700 2.501347 3.715869 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942218 3.762451 2.451143 2.423824 25 C 4.158090 3.762405 2.485259 3.716554 1.401822 26 C 3.860722 6.240607 5.749114 10.280732 6.755622 27 C 4.868213 7.229870 6.544556 10.511697 7.359632 28 C 6.122551 8.522673 7.897233 11.845923 8.739209 29 C 6.573674 8.983932 8.545517 12.897390 9.538581 30 C 5.869204 8.214727 7.958900 12.719303 9.088069 31 C 4.527935 6.853058 6.606899 11.479749 7.760378 32 H 6.768703 7.947579 7.061820 8.905513 7.158312 33 H 5.721197 7.616156 7.214112 11.288123 8.079295 34 H 2.422903 4.170346 3.155135 7.093124 3.768217 35 H 2.118887 4.261908 4.330377 9.796725 5.699574 36 H 3.489509 1.080635 2.215255 6.603774 2.939272 37 H 4.825920 2.737535 2.728298 4.581524 2.162659 38 H 6.862917 5.066089 4.646227 2.674003 3.406726 39 H 6.183362 5.881620 4.632053 2.674490 3.407309 40 H 3.779870 4.033608 2.685885 4.591028 2.151809 41 H 4.884953 7.125618 6.264539 9.746001 6.892770 42 H 7.638022 10.050823 9.622082 13.914800 10.608961 43 H 6.515103 8.776848 8.662128 13.614702 9.866073 44 H 3.376580 5.133022 5.001288 9.872345 6.121683 45 H 2.554310 3.921062 3.532120 8.118747 4.475650 46 H 2.763849 4.791628 4.182430 8.565483 5.078079 47 H 2.689319 4.480374 4.393039 9.430303 5.579071 48 H 3.434345 5.703682 5.399195 10.233758 6.521354 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029839 9.069983 9.021698 7.912354 6.702394 27 C 8.693026 9.599561 9.351456 8.128495 7.044659 28 C 10.075784 10.982454 10.709932 9.465133 8.405906 29 C 10.838893 11.845212 11.698920 10.508768 9.368188 30 C 10.322999 11.429350 11.445982 10.350500 9.120793 31 C 8.969675 10.099945 10.178099 9.135053 7.873466 32 H 7.941582 8.390452 8.112766 7.341057 6.832611 33 H 9.098809 10.063490 10.119910 9.215086 8.157213 34 H 5.100697 5.995084 5.839866 4.721998 3.527768 35 H 6.800796 8.069973 8.397396 7.540826 6.166306 36 H 2.928283 4.248912 5.272154 5.287104 4.290826 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243785 9.035665 8.656315 7.381284 6.398775 42 H 11.916174 12.911439 12.736223 11.525489 10.406913 43 H 11.054662 12.213215 12.312794 11.263154 10.000807 44 H 7.088491 8.245576 8.554937 7.776860 6.541024 45 H 5.419277 6.517912 6.812192 6.091244 4.901667 46 H 6.433161 7.420178 7.299501 6.144471 4.914613 47 H 6.774092 7.930479 8.086545 7.124223 5.812749 48 H 7.825956 8.928233 8.927649 7.816071 6.534602 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616414 5.599619 6.417005 7.180004 7.193849 33 H 3.148711 3.672844 4.081452 4.071334 3.593894 34 H 3.193309 3.609426 4.993910 5.875522 5.631615 35 H 2.762323 4.039861 4.996958 5.053681 4.100610 36 H 7.294806 8.306131 9.593838 10.024558 9.210675 37 H 8.335365 9.139800 10.509606 11.159108 10.518756 38 H 10.049400 10.624554 12.009662 12.843048 12.381078 39 H 8.133792 8.164812 9.447032 10.583121 10.566925 40 H 5.881162 6.106805 7.445579 8.456914 8.301537 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991595 4.930177 4.986492 4.051487 45 H 3.459966 4.486535 5.711443 6.135410 5.431570 46 H 3.321366 3.651430 4.732406 5.437928 5.220943 47 H 4.003988 4.723031 5.635117 5.956180 5.402029 48 H 2.662833 3.187473 3.923728 4.232047 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461388 0.000000 33 H 3.094384 4.161930 0.000000 34 H 4.431122 5.027101 4.973610 0.000000 35 H 2.829544 7.117576 4.765973 3.474298 0.000000 36 H 7.850983 8.752878 8.539068 5.212964 5.205186 37 H 9.141993 8.404782 9.278328 5.630751 6.814899 38 H 11.035600 9.150755 10.906195 7.019720 8.938896 39 H 9.429001 7.387181 9.488342 5.010022 8.078561 40 H 7.113642 6.460493 7.566531 2.739821 5.624310 41 H 3.368901 5.262051 4.237062 3.170741 4.520412 42 H 3.389606 7.959816 4.838304 6.929724 6.060563 43 H 2.135761 7.983201 4.096210 6.552580 4.572748 44 H 2.806688 5.154059 2.676419 3.641910 2.556705 45 H 4.104506 4.599346 3.786181 2.555163 3.024891 46 H 4.246021 7.406210 6.245691 2.639176 3.062187 47 H 4.424282 8.587438 6.821972 3.870540 2.512197 48 H 3.062409 7.870326 5.725509 3.736736 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305430 0.000000 38 H 4.707907 2.456626 0.000000 39 H 6.301676 4.959124 4.305556 0.000000 40 H 4.763508 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801414 10.082426 7.315670 5.415783 42 H 11.087561 12.242234 13.914581 11.558314 9.475478 43 H 9.723636 11.167237 13.133721 11.531787 9.223273 44 H 6.023670 7.103548 9.054897 8.290254 6.096526 45 H 4.826188 5.525950 7.338590 6.660576 4.587192 46 H 5.803033 6.868190 8.444845 6.372300 4.036964 47 H 5.371081 6.958216 8.858623 7.544212 5.157723 48 H 6.700418 8.105700 9.917327 8.081547 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477847 5.986481 4.529724 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490505 6.393069 6.056209 4.762103 4.404145 47 H 4.891491 6.870119 5.981906 4.903614 4.822737 48 H 3.550657 5.128922 4.541801 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724278 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9566700797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000021 -0.000006 0.000005 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2280 255. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 0.000000665 0.000000231 2 9 0.000000325 0.000001074 0.000000635 3 9 -0.000000308 0.000000464 -0.000000098 4 8 -0.000000158 -0.000000029 -0.000000081 5 7 0.000000687 -0.000000251 0.000000515 6 7 0.000000517 -0.000000433 0.000000070 7 7 0.000001175 -0.000000365 0.000000547 8 7 -0.000000426 0.000000151 -0.000000386 9 7 -0.000000586 -0.000002000 -0.000001260 10 6 0.000000856 -0.000000733 0.000000329 11 6 0.000000717 -0.000000231 0.000000651 12 6 0.000000531 0.000000212 0.000000436 13 6 -0.000000023 0.000000399 0.000000069 14 6 -0.000000191 0.000000632 0.000000194 15 6 -0.000000554 0.000000792 -0.000000094 16 6 0.000000215 0.000000269 0.000000225 17 6 -0.000000203 0.000000235 0.000000139 18 6 -0.000000092 -0.000000079 -0.000000341 19 6 -0.000000084 -0.000001912 -0.000000677 20 6 -0.000000152 -0.000000561 -0.000000291 21 6 -0.000000108 -0.000000718 -0.000000253 22 6 -0.000000225 -0.000001081 -0.000000545 23 6 -0.000000431 -0.000001278 -0.000000824 24 6 -0.000000460 -0.000001116 -0.000000858 25 6 -0.000000329 -0.000000748 -0.000000646 26 6 0.000000041 0.000000563 0.000000158 27 6 -0.000000293 0.000000462 0.000000151 28 6 -0.000000154 0.000000559 0.000000216 29 6 -0.000000048 0.000000999 0.000000285 30 6 0.000000055 0.000001142 0.000000583 31 6 0.000000286 0.000000822 0.000000585 32 1 0.000000927 -0.000001036 0.000000226 33 1 0.000000821 0.000000266 0.000000624 34 1 -0.000000144 -0.000000112 -0.000000156 35 1 -0.000000006 0.000000873 0.000000341 36 1 -0.000000032 0.000000150 0.000000101 37 1 0.000000046 -0.000000558 -0.000000183 38 1 -0.000000052 -0.000001271 -0.000000516 39 1 -0.000000571 -0.000001324 -0.000000941 40 1 -0.000000500 -0.000000596 -0.000000565 41 1 -0.000000268 0.000000152 -0.000000162 42 1 -0.000000063 0.000001139 0.000000374 43 1 0.000000225 0.000001421 0.000000712 44 1 0.000000633 0.000000435 0.000000584 45 1 0.000000483 0.000000039 0.000000305 46 1 -0.000000738 0.000000547 -0.000000293 47 1 -0.000000706 0.000000995 -0.000000102 48 1 -0.000000597 0.000000975 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002000 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000050 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 98 DE= -1.64D-11 DEPred=-3.04D-12 R= 5.38D+00 Trust test= 5.38D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00295 0.00323 0.00411 0.00605 Eigenvalues --- 0.00802 0.00961 0.01138 0.01411 0.01637 Eigenvalues --- 0.01807 0.01925 0.02047 0.02079 0.02081 Eigenvalues --- 0.02139 0.02151 0.02181 0.02188 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02251 0.02262 0.02275 0.02298 0.02421 Eigenvalues --- 0.02497 0.02520 0.03255 0.04663 0.04688 Eigenvalues --- 0.04948 0.05149 0.05475 0.05556 0.05597 Eigenvalues --- 0.05802 0.05976 0.06756 0.06916 0.07300 Eigenvalues --- 0.07459 0.08562 0.08614 0.09847 0.12784 Eigenvalues --- 0.15122 0.15605 0.15769 0.15846 0.15961 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16018 0.16083 0.16196 0.16873 0.18352 Eigenvalues --- 0.19035 0.19403 0.20941 0.22029 0.22156 Eigenvalues --- 0.22410 0.22964 0.23280 0.23394 0.24010 Eigenvalues --- 0.24348 0.24560 0.24815 0.24954 0.25005 Eigenvalues --- 0.25153 0.25314 0.25814 0.26119 0.26985 Eigenvalues --- 0.27823 0.29570 0.29848 0.30713 0.31512 Eigenvalues --- 0.32915 0.33712 0.34455 0.34507 0.34553 Eigenvalues --- 0.34656 0.34692 0.34819 0.35337 0.35420 Eigenvalues --- 0.35426 0.35469 0.35493 0.35495 0.35661 Eigenvalues --- 0.35793 0.35973 0.36046 0.36652 0.36987 Eigenvalues --- 0.40285 0.40430 0.41096 0.42014 0.42455 Eigenvalues --- 0.43031 0.44573 0.45519 0.46055 0.46732 Eigenvalues --- 0.46883 0.46975 0.47580 0.47760 0.48076 Eigenvalues --- 0.48294 0.49128 0.49384 0.51095 0.51779 Eigenvalues --- 0.52569 0.53993 0.54395 0.56560 0.59644 Eigenvalues --- 0.63449 0.68257 1.26519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.33323656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73086405D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 -0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24920 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 -0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09873 -0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 0.00001 0.00001 1.28033 D6 -0.82428 0.00000 0.00000 0.00001 0.00001 -0.82427 D7 -2.92361 0.00000 0.00000 0.00001 0.00001 -2.92361 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 -3.13400 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0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000021 0.000004 NO Predicted change in Energy=-6.628224D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964497 7.976762 6.695603 2 9 0 -1.994334 10.815294 2.800157 3 9 0 2.387438 9.359501 -0.035672 4 8 0 1.081009 8.426313 4.480077 5 7 0 1.111717 11.204398 5.090342 6 7 0 2.122920 10.931881 5.939921 7 7 0 2.690435 12.624090 4.552353 8 7 0 -0.489787 7.380850 6.490493 9 7 0 3.765617 4.212170 11.970144 10 6 0 3.042695 11.808006 5.577972 11 6 0 1.467064 12.210281 4.272044 12 6 0 -0.110325 10.433979 5.116345 13 6 0 -0.055212 9.193693 4.184461 14 6 0 -1.352946 8.342993 4.379187 15 6 0 -1.366346 7.119118 3.456263 16 6 0 -1.476123 7.894302 5.808612 17 6 0 -2.183970 7.277383 8.050636 18 6 0 -0.864727 7.031737 7.769228 19 6 0 2.980439 4.692224 11.259918 20 6 0 0.122833 6.437035 8.679357 21 6 0 -0.115413 6.360082 10.059239 22 6 0 0.815450 5.786403 10.908634 23 6 0 2.015155 5.281918 10.387158 24 6 0 2.268657 5.359968 9.011455 25 6 0 1.328002 5.933012 8.170796 26 6 0 0.069228 9.646552 2.735065 27 6 0 1.185628 9.289127 1.978594 28 6 0 1.300304 9.719487 0.666065 29 6 0 0.336650 10.505354 0.054531 30 6 0 -0.781841 10.868896 0.796894 31 6 0 -0.894627 10.438571 2.108511 32 1 0 4.000343 11.863035 6.078372 33 1 0 0.811845 12.606947 3.508988 34 1 0 0.897434 7.979334 5.329614 35 1 0 -2.211482 8.977552 4.142629 36 1 0 -2.733960 7.070062 8.957444 37 1 0 -1.029301 6.766711 10.479634 38 1 0 0.623715 5.733849 11.974874 39 1 0 3.197014 4.969325 8.608652 40 1 0 1.518832 5.987114 7.104860 41 1 0 1.958423 8.674990 2.423764 42 1 0 0.460288 10.822962 -0.974650 43 1 0 -1.568519 11.481833 0.370998 44 1 0 -0.941634 11.084353 4.839491 45 1 0 -0.251110 10.109711 6.148895 46 1 0 -0.485585 6.498868 3.638253 47 1 0 -2.260921 6.517502 3.635836 48 1 0 -1.365833 7.427483 2.407929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916603 0.000000 3 F 8.710065 5.418595 0.000000 4 O 4.634303 4.241120 4.792660 0.000000 5 N 5.441509 3.878647 5.595277 2.844490 0.000000 6 N 5.931745 5.179141 6.184664 3.081331 1.348549 7 N 7.626889 5.318739 5.639088 4.496311 2.190276 8 N 2.553697 5.260955 7.401642 2.757202 4.375472 9 N 9.342770 12.683333 13.135220 9.003733 10.161993 10 C 7.212065 5.837241 6.159345 4.060718 2.081057 11 C 6.590527 4.011697 5.246947 3.809295 1.344500 12 C 4.083903 3.009920 5.825514 2.419677 1.444856 13 C 4.031215 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842908 15 C 3.712541 3.806122 5.594981 2.957448 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262577 17 C 1.713029 6.334060 9.519525 4.972828 5.919995 18 C 2.540625 6.346888 8.769922 4.068076 5.337964 19 C 8.183118 11.567537 12.236237 7.969787 9.163199 20 C 3.979654 7.629977 9.466836 4.744395 6.048692 21 C 4.695207 8.722014 10.824417 6.068589 7.047211 22 C 6.069209 9.946458 11.619639 6.954566 7.955813 23 C 6.759193 10.210624 11.198244 6.756733 7.996764 24 C 6.292590 9.301285 9.892466 5.598783 7.132391 25 C 4.977816 7.982378 8.955967 4.460825 6.109295 26 C 5.260945 2.372442 3.624014 2.357488 3.010149 27 C 6.418412 3.621645 2.346607 2.648172 3.654682 28 C 7.588211 4.075509 1.343088 4.033246 4.670626 29 C 7.835508 3.614970 2.350925 4.945901 5.142837 30 C 6.922658 2.342237 3.607737 4.796067 4.704446 31 C 5.602346 1.352646 4.066185 3.684650 3.674673 32 H 7.999568 6.912352 6.800786 4.784153 3.123167 33 H 6.771550 3.403983 5.058954 4.300368 2.134888 34 H 4.096394 4.775264 5.736834 0.977344 3.241020 35 H 2.843640 2.286194 6.225283 3.355329 4.111041 36 H 2.447688 7.244722 10.599357 6.036573 6.843716 37 H 4.419060 8.734797 11.356422 6.572850 7.302157 38 H 6.765842 10.809750 12.669226 7.976870 8.806920 39 H 7.118191 9.739819 9.728998 5.785618 7.456749 40 H 4.922035 7.360987 7.944474 3.609829 5.607502 41 H 6.555247 4.510749 2.588713 2.249471 3.771664 42 H 8.869204 4.502709 2.595631 5.990264 6.111790 43 H 7.364435 2.554682 4.507690 5.765478 5.434412 44 H 4.146595 2.310726 6.150207 3.359381 2.072098 45 H 3.494400 3.840667 6.765620 2.719067 2.043568 46 H 4.204350 4.648684 5.471307 2.622580 5.177060 47 H 3.462172 4.386393 6.569944 3.940151 5.954600 48 H 4.608859 3.467869 4.877594 3.358347 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442881 6.431311 0.000000 9 N 9.176957 11.266767 7.627291 0.000000 10 C 1.320828 1.357194 5.736796 9.953853 0.000000 11 C 2.201424 1.321532 5.663407 11.336395 2.085638 12 C 2.431784 3.599852 3.369550 10.035356 3.470243 13 C 3.293509 4.409257 2.965305 10.001557 4.286435 14 C 4.606504 5.891240 2.475555 10.044203 5.724077 15 C 5.734170 6.925576 3.169134 10.357295 6.776943 16 C 4.711395 6.427230 1.304397 8.888105 5.982473 17 C 6.029906 8.036484 2.305430 7.756007 7.345654 18 C 5.242473 7.366266 1.377543 6.858406 6.548457 19 C 8.244454 10.391826 6.482176 1.162487 9.106192 20 C 5.631030 7.867935 2.461142 5.389728 6.855035 21 C 6.548302 8.799794 3.730693 4.829853 7.728859 22 C 7.271418 9.522176 4.875026 3.508347 8.344835 23 C 7.191078 9.402576 5.085691 2.591201 8.171531 24 C 6.364100 8.533989 4.248321 3.508869 7.346096 25 C 5.531491 7.727864 2.867754 4.830974 6.646688 26 C 4.017565 4.363369 4.421440 11.335011 4.647096 27 C 4.389678 4.473327 5.177429 11.500561 4.769588 28 C 5.473587 5.047020 6.526684 12.813684 5.614683 29 C 6.165266 5.500885 7.201883 13.904812 6.287127 30 C 5.906973 5.407483 6.683474 13.777985 6.194167 31 C 4.901903 4.858140 5.358667 12.559369 5.423561 32 H 2.100222 2.150303 6.357759 9.659389 1.081906 33 H 3.230202 2.148954 6.155949 12.279585 3.145742 34 H 3.254509 5.039122 1.905310 8.155650 4.395743 35 H 5.082982 6.123226 3.320565 10.940958 6.138245 36 H 6.899882 8.926148 3.349440 7.712873 8.199919 37 H 6.920558 9.125677 4.072037 5.633697 8.125398 38 H 8.104801 10.336372 5.833604 3.491000 9.146978 39 H 6.620262 8.677881 4.888206 3.492308 7.481737 40 H 5.115929 7.206761 2.520813 5.645304 6.207763 41 H 4.181385 4.545561 4.920042 10.691869 4.576074 42 H 7.112489 6.226184 8.275212 14.906222 7.111679 43 H 6.703885 6.076772 7.445128 14.691534 6.962920 44 H 3.259707 3.955397 4.079939 10.965004 4.116297 45 H 2.521042 4.186136 2.760496 9.208801 3.749574 46 H 5.635032 6.959959 2.985495 9.629232 6.663198 47 H 6.634276 7.914944 3.468623 10.540133 7.738840 48 H 6.076774 6.932286 4.175758 11.318391 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380058 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883336 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965567 2.518982 1.503247 2.479215 17 C 7.207030 4.782694 4.811565 3.912246 4.669242 18 C 6.669697 4.379744 4.263792 3.667442 4.342917 19 C 10.375060 8.959021 8.918548 8.913519 9.256425 20 C 7.386591 5.359569 5.275884 4.929713 5.473902 21 C 8.379778 6.405377 6.522728 6.142183 6.763154 22 C 9.259326 7.483824 7.588291 7.339739 7.878718 23 C 9.257279 7.670910 7.619832 7.537241 7.927620 24 C 8.368474 6.824736 6.587692 6.593358 6.867898 25 C 7.390785 5.626469 5.332559 5.231806 5.558163 26 C 3.299842 2.514513 1.523586 2.534754 2.994815 27 C 3.724548 3.582690 2.532715 3.619721 3.661286 28 C 4.385766 4.722856 3.806966 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121834 5.092992 30 C 4.351270 4.392920 3.848364 4.420313 4.634083 31 C 3.660248 3.108411 2.562013 3.123695 3.613547 32 H 3.130640 4.457050 5.211508 6.628396 7.627684 33 H 1.081162 2.855834 3.585855 4.860542 5.904537 34 H 4.398164 2.662019 1.921868 2.469772 3.061717 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125479 5.740508 5.870848 4.948534 5.668842 37 H 8.625454 6.561877 6.816765 6.309109 7.040279 38 H 10.098960 8.346823 8.551140 8.270991 8.856977 39 H 8.615703 7.279914 6.927894 7.069099 7.210616 40 H 6.837787 5.136434 4.613945 4.607230 4.787269 41 H 4.019434 3.824102 2.724671 3.859931 3.813251 42 H 5.519606 6.130019 5.434766 6.172652 6.057065 43 H 4.996354 5.073721 4.697679 5.095524 5.347244 44 H 2.718737 1.091196 2.188471 2.810002 4.220994 45 H 3.299558 1.091388 2.176342 2.732619 4.175843 46 H 6.069165 4.220269 2.783100 2.168432 1.092506 47 H 6.834497 4.706990 3.511145 2.170116 1.092910 48 H 5.863052 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719448 3.025698 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322709 5.203254 4.267217 1.428714 2.798528 24 C 5.541159 4.942220 3.762451 2.451143 2.423824 25 C 4.158087 3.762408 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749115 10.280741 6.755626 27 C 4.868212 7.229869 6.544556 10.511701 7.359633 28 C 6.122551 8.522671 7.897233 11.845926 8.739209 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869204 8.214725 7.958901 12.719312 9.088072 31 C 4.527934 6.853055 6.606900 11.479760 7.760383 32 H 6.768699 7.947563 7.061823 8.905569 7.158330 33 H 5.721196 7.616149 7.214119 11.288160 8.079312 34 H 2.422900 4.170341 3.155134 7.093132 3.768219 35 H 2.118887 4.261907 4.330378 9.796729 5.699576 36 H 3.489509 1.080635 2.215255 6.603776 2.939273 37 H 4.825926 2.737530 2.728300 4.581524 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183359 5.881624 4.632053 2.674491 3.407310 40 H 3.779865 4.033612 2.685885 4.591029 2.151809 41 H 4.884954 7.125616 6.264539 9.746002 6.892770 42 H 7.638021 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776846 8.662129 13.614713 9.866078 44 H 3.376581 5.133018 5.001297 9.872379 6.121702 45 H 2.554307 3.921052 3.532128 8.118783 4.475671 46 H 2.763849 4.791631 4.182423 8.565458 5.078064 47 H 2.689320 4.480380 4.393032 9.430277 5.579056 48 H 3.434345 5.703685 5.399190 10.233740 6.521344 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029850 9.069995 9.021706 7.912355 6.702392 27 C 8.693034 9.599569 9.351459 8.128492 7.044654 28 C 10.075791 10.982460 10.709933 9.465128 8.405899 29 C 10.838903 11.845222 11.698924 10.508765 9.368183 30 C 10.323011 11.429363 11.445989 10.350500 9.120791 31 C 8.969689 10.099960 10.178108 9.135054 7.873464 32 H 7.941614 8.390496 8.112811 7.341089 6.832629 33 H 9.098841 10.063528 10.119942 9.215105 8.157223 34 H 5.100705 5.995092 5.839872 4.722000 3.527767 35 H 6.800803 8.069980 8.397399 7.540825 6.166304 36 H 2.928278 4.248910 5.272156 5.287109 4.290831 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243789 9.035670 8.656315 7.381280 6.398769 42 H 11.916183 12.911448 12.736226 11.525485 10.406907 43 H 11.054675 12.213230 12.312803 11.263155 10.000805 44 H 7.088522 8.245612 8.554967 7.776879 6.541036 45 H 5.419310 6.517949 6.812225 6.091268 4.901683 46 H 6.433145 7.420157 7.299479 6.144449 4.914595 47 H 6.774075 7.930457 8.086522 7.124202 5.812733 48 H 7.825946 8.928220 8.927633 7.816054 6.534587 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616420 5.599626 6.417015 7.180014 7.193859 33 H 3.148710 3.672839 4.081449 4.071335 3.593899 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294803 8.306128 9.593836 10.024556 9.210672 37 H 8.335381 9.139812 10.509618 11.159123 10.518774 38 H 10.049416 10.624564 12.009673 12.843062 12.381096 39 H 8.133789 8.164805 9.447023 10.583113 10.566920 40 H 5.881151 6.106793 7.445565 8.456902 8.301526 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651434 4.732408 5.437928 5.220942 47 H 4.003989 4.723034 5.635119 5.956180 5.402027 48 H 2.662834 3.187476 3.923730 4.232047 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461396 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027109 4.973611 0.000000 35 H 2.829544 7.117576 4.765975 3.474296 0.000000 36 H 7.850980 8.752856 8.539057 5.212960 5.205184 37 H 9.142012 8.404816 9.278366 5.630761 6.814910 38 H 11.035619 9.150807 10.906241 7.019730 8.938905 39 H 9.428998 7.387211 9.488355 5.010021 8.078557 40 H 7.113632 6.460497 7.566526 2.739813 5.624303 41 H 3.368901 5.262056 4.237055 3.170741 4.520415 42 H 3.389606 7.959828 4.838306 6.929723 6.060564 43 H 2.135761 7.983212 4.096217 6.552579 4.572748 44 H 2.806688 5.154058 2.676419 3.641914 2.556705 45 H 4.104506 4.599345 3.786181 2.555168 3.024888 46 H 4.246020 7.406215 6.245692 2.639171 3.062187 47 H 4.424280 8.587440 6.821973 3.870535 2.512196 48 H 3.062407 7.870332 5.725510 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305417 0.000000 38 H 4.707901 2.456626 0.000000 39 H 6.301683 4.959124 4.305557 0.000000 40 H 4.763516 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801423 10.082433 7.315661 5.415771 42 H 11.087559 12.242249 13.914595 11.558305 9.475464 43 H 9.723632 11.167257 13.133741 11.531783 9.223263 44 H 6.023662 7.103585 9.054938 8.290269 6.096527 45 H 4.826174 5.525987 7.338632 6.660596 4.587197 46 H 5.803038 6.868177 8.444824 6.372277 4.036948 47 H 5.371089 6.958201 8.858600 7.544190 5.157710 48 H 6.700423 8.105695 9.917315 8.081527 5.697115 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477845 5.986480 4.529724 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490511 6.393069 6.056207 4.762103 4.404145 47 H 4.891496 6.870119 5.981903 4.903614 4.822735 48 H 3.550663 5.128922 4.541797 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560908797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000040 0.000006 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2202. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2202. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3128 1504. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 0.000000595 0.000000274 2 9 0.000000321 0.000001096 0.000000661 3 9 -0.000000363 0.000000458 -0.000000045 4 8 -0.000000068 0.000000007 -0.000000156 5 7 0.000000662 -0.000000157 0.000000419 6 7 0.000000731 -0.000000550 0.000000324 7 7 0.000000952 -0.000000500 0.000000525 8 7 -0.000000059 -0.000000070 0.000000092 9 7 -0.000000423 -0.000002064 -0.000001111 10 6 0.000000844 -0.000000733 0.000000280 11 6 0.000000809 -0.000000005 0.000000500 12 6 0.000000482 0.000000188 0.000000335 13 6 0.000000091 0.000000326 0.000000208 14 6 -0.000000151 0.000000620 0.000000082 15 6 -0.000000568 0.000000823 -0.000000045 16 6 -0.000000294 0.000000459 0.000000012 17 6 0.000000046 0.000000149 -0.000000068 18 6 -0.000000175 -0.000000114 -0.000000041 19 6 -0.000000326 -0.000001785 -0.000000917 20 6 -0.000000234 -0.000000523 -0.000000349 21 6 -0.000000111 -0.000000692 -0.000000504 22 6 -0.000000204 -0.000001079 -0.000000507 23 6 -0.000000372 -0.000001293 -0.000000775 24 6 -0.000000443 -0.000001149 -0.000000877 25 6 -0.000000505 -0.000000710 -0.000000535 26 6 -0.000000019 0.000000565 0.000000281 27 6 -0.000000045 0.000000364 -0.000000039 28 6 -0.000000239 0.000000669 0.000000070 29 6 -0.000000025 0.000000969 0.000000407 30 6 0.000000181 0.000001125 0.000000510 31 6 0.000000024 0.000001005 0.000000381 32 1 0.000000923 -0.000001080 0.000000215 33 1 0.000000847 0.000000234 0.000000699 34 1 -0.000000176 -0.000000169 -0.000000086 35 1 -0.000000030 0.000000927 0.000000341 36 1 0.000000022 0.000000172 -0.000000001 37 1 0.000000099 -0.000000557 -0.000000178 38 1 -0.000000032 -0.000001248 -0.000000510 39 1 -0.000000577 -0.000001317 -0.000000919 40 1 -0.000000479 -0.000000613 -0.000000575 41 1 -0.000000276 0.000000105 -0.000000127 42 1 -0.000000069 0.000001124 0.000000430 43 1 0.000000258 0.000001408 0.000000746 44 1 0.000000554 0.000000437 0.000000598 45 1 0.000000478 0.000000030 0.000000380 46 1 -0.000000690 0.000000541 -0.000000272 47 1 -0.000000715 0.000001002 -0.000000092 48 1 -0.000000599 0.000001015 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000038 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= 2.73D-12 DEPred=-6.63D-12 R=-4.12D-01 Trust test=-4.12D-01 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00293 0.00323 0.00411 0.00609 Eigenvalues --- 0.00810 0.00956 0.01142 0.01410 0.01637 Eigenvalues --- 0.01807 0.01926 0.02051 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02188 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02251 0.02262 0.02275 0.02297 0.02419 Eigenvalues --- 0.02497 0.02525 0.03253 0.04659 0.04688 Eigenvalues --- 0.04949 0.05148 0.05475 0.05556 0.05596 Eigenvalues --- 0.05819 0.05977 0.06755 0.06910 0.07301 Eigenvalues --- 0.07459 0.08565 0.08617 0.09838 0.12784 Eigenvalues --- 0.15122 0.15598 0.15777 0.15848 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16018 0.16083 0.16196 0.16889 0.18354 Eigenvalues --- 0.19033 0.19413 0.20900 0.22027 0.22125 Eigenvalues --- 0.22396 0.22964 0.23283 0.23393 0.24007 Eigenvalues --- 0.24342 0.24561 0.24816 0.24959 0.25007 Eigenvalues --- 0.25154 0.25305 0.25815 0.26116 0.26984 Eigenvalues --- 0.27825 0.29571 0.29844 0.30707 0.31505 Eigenvalues --- 0.32899 0.33716 0.34455 0.34507 0.34549 Eigenvalues --- 0.34662 0.34696 0.34819 0.35337 0.35420 Eigenvalues --- 0.35426 0.35468 0.35494 0.35496 0.35663 Eigenvalues --- 0.35794 0.35973 0.36054 0.36656 0.36995 Eigenvalues --- 0.40268 0.40440 0.41124 0.42024 0.42453 Eigenvalues --- 0.43011 0.44631 0.45516 0.46009 0.46728 Eigenvalues --- 0.46861 0.46968 0.47581 0.47765 0.48076 Eigenvalues --- 0.48295 0.49122 0.49422 0.51088 0.51791 Eigenvalues --- 0.52567 0.53998 0.54403 0.56552 0.59639 Eigenvalues --- 0.63387 0.68243 1.26528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.90564200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77110550D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -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 0.000099 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.115699D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964509 7.976725 6.695587 2 9 0 -1.994329 10.815306 2.800168 3 9 0 2.387430 9.359508 -0.035676 4 8 0 1.081005 8.426300 4.480070 5 7 0 1.111723 11.204382 5.090350 6 7 0 2.122929 10.931854 5.939923 7 7 0 2.690444 12.624071 4.552364 8 7 0 -0.489790 7.380846 6.490487 9 7 0 3.765630 4.212222 11.970157 10 6 0 3.042705 11.807977 5.577976 11 6 0 1.467070 12.210269 4.272059 12 6 0 -0.110322 10.433966 5.116352 13 6 0 -0.055213 9.193686 4.184460 14 6 0 -1.352951 8.342989 4.379181 15 6 0 -1.366354 7.119120 3.456250 16 6 0 -1.476129 7.894289 5.808603 17 6 0 -2.183980 7.277351 8.050621 18 6 0 -0.864733 7.031724 7.769220 19 6 0 2.980449 4.692264 11.259928 20 6 0 0.122831 6.437034 8.679353 21 6 0 -0.115409 6.360104 10.059236 22 6 0 0.815458 5.786438 10.908636 23 6 0 2.015160 5.281944 10.387163 24 6 0 2.268656 5.359972 9.011457 25 6 0 1.327997 5.933003 8.170794 26 6 0 0.069226 9.646553 2.735067 27 6 0 1.185623 9.289127 1.978591 28 6 0 1.300300 9.719496 0.666065 29 6 0 0.336649 10.505373 0.054538 30 6 0 -0.781838 10.868916 0.796905 31 6 0 -0.894625 10.438581 2.108518 32 1 0 4.000357 11.862998 6.078372 33 1 0 0.811850 12.606944 3.509008 34 1 0 0.897431 7.979321 5.329607 35 1 0 -2.211485 8.977552 4.142627 36 1 0 -2.733972 7.070019 8.957425 37 1 0 -1.029294 6.766742 10.479629 38 1 0 0.623728 5.733902 11.974879 39 1 0 3.197011 4.969322 8.608657 40 1 0 1.518822 5.987089 7.104856 41 1 0 1.958415 8.674983 2.423756 42 1 0 0.460288 10.822987 -0.974641 43 1 0 -1.568514 11.481860 0.371014 44 1 0 -0.941629 11.084344 4.839503 45 1 0 -0.251105 10.109693 6.148900 46 1 0 -0.485595 6.498866 3.638235 47 1 0 -2.260930 6.517505 3.635819 48 1 0 -1.365842 7.427492 2.407918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916612 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634308 4.241120 4.792660 0.000000 5 N 5.441527 3.878643 5.595278 2.844490 0.000000 6 N 5.931765 5.179137 6.184660 3.081327 1.348549 7 N 7.626907 5.318734 5.639087 4.496310 2.190275 8 N 2.553697 5.260951 7.401642 2.757200 4.375461 9 N 9.342770 12.683318 13.135221 9.003726 10.161952 10 C 7.212085 5.837237 6.159341 4.060715 2.081057 11 C 6.590544 4.011692 5.246950 3.809296 1.344500 12 C 4.083919 3.009919 5.825515 2.419677 1.444856 13 C 4.031222 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002832 5.874923 2.437470 3.842908 15 C 3.712531 3.806125 5.594978 2.957447 5.049804 16 C 1.734592 4.225110 7.157483 2.930353 4.262579 17 C 1.713029 6.334063 9.519526 4.972831 5.920003 18 C 2.540625 6.346886 8.769923 4.068076 5.337958 19 C 8.183118 11.567524 12.236238 7.969780 9.163160 20 C 3.979654 7.629971 9.466837 4.744392 6.048674 21 C 4.695207 8.721998 10.824412 6.068581 7.047178 22 C 6.069208 9.946440 11.619634 6.954556 7.955774 23 C 6.759192 10.210611 11.198245 6.756727 7.996730 24 C 6.292589 9.301281 9.892473 5.598782 7.132370 25 C 4.977815 7.982378 8.955975 4.460827 6.109283 26 C 5.260950 2.372442 3.624015 2.357488 3.010148 27 C 6.418415 3.621645 2.346607 2.648172 3.654683 28 C 7.588213 4.075509 1.343088 4.033246 4.670626 29 C 7.835511 3.614970 2.350925 4.945901 5.142835 30 C 6.922663 2.342237 3.607737 4.796067 4.704443 31 C 5.602352 1.352646 4.066185 3.684650 3.674671 32 H 7.999589 6.912347 6.800778 4.784149 3.123167 33 H 6.771565 3.403978 5.058961 4.300371 2.134888 34 H 4.096400 4.775265 5.736835 0.977345 3.241015 35 H 2.843642 2.286196 6.225281 3.355329 4.111041 36 H 2.447688 7.244726 10.599358 6.036577 6.843727 37 H 4.419060 8.734774 11.356411 6.572838 7.302118 38 H 6.765843 10.809728 12.669218 7.976858 8.806874 39 H 7.118190 9.739819 9.729010 5.785620 7.456733 40 H 4.922033 7.360995 7.944488 3.609839 5.607505 41 H 6.555248 4.510749 2.588713 2.249471 3.771667 42 H 8.869207 4.502709 2.595631 5.990264 6.111787 43 H 7.364441 2.554682 4.507690 5.765478 5.434408 44 H 4.146611 2.310724 6.150209 3.359381 2.072098 45 H 3.494421 3.840667 6.765621 2.719067 2.043568 46 H 4.204341 4.648687 5.471304 2.622579 5.177059 47 H 3.462156 4.386397 6.569940 3.940151 5.954600 48 H 4.608850 3.467873 4.877590 3.358347 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442869 6.431300 0.000000 9 N 9.176908 11.266716 7.627291 0.000000 10 C 1.320828 1.357194 5.736785 9.953798 0.000000 11 C 2.201424 1.321532 5.663396 11.336351 2.085638 12 C 2.431784 3.599852 3.369538 10.035325 3.470243 13 C 3.293506 4.409255 2.965300 10.001545 4.286433 14 C 4.606504 5.891239 2.475556 10.044204 5.724076 15 C 5.734167 6.925573 3.169142 10.357314 6.776940 16 C 4.711397 6.427231 1.304398 8.888105 5.982475 17 C 6.029917 8.036493 2.305430 7.756006 7.345664 18 C 5.242467 7.366260 1.377543 6.858406 6.548451 19 C 8.244409 10.391779 6.482176 1.162487 9.106143 20 C 5.631010 7.867916 2.461142 5.389728 6.855016 21 C 6.548267 8.799758 3.730690 4.829853 7.728823 22 C 7.271375 9.522132 4.875023 3.508347 8.344789 23 C 7.191039 9.402537 5.085690 2.591201 8.171489 24 C 6.364073 8.533965 4.248323 3.508870 7.346068 25 C 5.531474 7.727851 2.867757 4.830974 6.646672 26 C 4.017561 4.363367 4.421438 11.335001 4.647092 27 C 4.389675 4.473326 5.177428 11.500557 4.769584 28 C 5.473583 5.047017 6.526684 12.813681 5.614677 29 C 6.165261 5.500879 7.201882 13.904806 6.287120 30 C 5.906968 5.407476 6.683473 13.777976 6.194160 31 C 4.901899 4.858135 5.358665 12.559357 5.423555 32 H 2.100222 2.150303 6.357747 9.659327 1.081906 33 H 3.230202 2.148954 6.155939 12.279545 3.145742 34 H 3.254501 5.039117 1.905309 8.155643 4.395736 35 H 5.082982 6.123225 3.320565 10.940955 6.138244 36 H 6.899897 8.926161 3.349440 7.712871 8.199935 37 H 6.920520 9.125635 4.072031 5.633697 8.125358 38 H 8.104752 10.336318 5.833601 3.491000 9.146924 39 H 6.620240 8.677862 4.888209 3.492308 7.481713 40 H 5.115928 7.206764 2.520820 5.645304 6.207763 41 H 4.181383 4.545562 4.920041 10.691868 4.576073 42 H 7.112484 6.226178 8.275211 14.906217 7.111671 43 H 6.703880 6.076764 7.445127 14.691523 6.962912 44 H 3.259708 3.955397 4.079928 10.964971 4.116298 45 H 2.521043 4.186136 2.760482 9.208766 3.749575 46 H 5.635028 6.959956 2.985506 9.629257 6.663194 47 H 6.634274 7.914942 3.468634 10.540159 7.738838 48 H 6.076771 6.932283 4.175765 11.318409 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380059 1.552339 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883336 3.914302 2.559923 1.532918 0.000000 16 C 5.445280 2.965569 2.518982 1.503247 2.479215 17 C 7.207037 4.782699 4.811568 3.912246 4.669240 18 C 6.669690 4.379737 4.263790 3.667443 4.342922 19 C 10.375020 8.958992 8.918536 8.913519 9.256442 20 C 7.386573 5.359553 5.275878 4.929713 5.473913 21 C 8.379744 6.405348 6.522715 6.142180 6.763165 22 C 9.259286 7.483792 7.588277 7.339737 7.878732 23 C 9.257245 7.670883 7.619822 7.537241 7.927636 24 C 8.368453 6.824720 6.587688 6.593361 6.867914 25 C 7.390774 5.626459 5.332558 5.231810 5.558177 26 C 3.299841 2.514513 1.523586 2.534754 2.994815 27 C 3.724550 3.582691 2.532715 3.619720 3.661284 28 C 4.385767 4.722856 3.806967 4.766732 4.653829 29 C 4.687430 5.082011 4.350900 5.121834 5.092992 30 C 4.351266 4.392919 3.848365 4.420314 4.634085 31 C 3.660244 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211505 6.628395 7.627680 33 H 1.081162 2.855834 3.585857 4.860543 5.904538 34 H 4.398160 2.662015 1.921867 2.469774 3.061722 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125490 5.740516 5.870852 4.948534 5.668838 37 H 8.625413 6.561843 6.816747 6.309102 7.040287 38 H 10.098911 8.346785 8.551122 8.270986 8.856992 39 H 8.615688 7.279902 6.927895 7.069105 7.210633 40 H 6.837791 5.136436 4.613953 4.607239 4.787282 41 H 4.019439 3.824104 2.724671 3.859929 3.813246 42 H 5.519603 6.130019 5.434767 6.172652 6.057066 43 H 4.996348 5.073720 4.697679 5.095526 5.347247 44 H 2.718737 1.091196 2.188471 2.810002 4.220994 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069164 4.220269 2.783099 2.168432 1.092506 47 H 6.834497 4.706990 3.511144 2.170116 1.092910 48 H 5.863051 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025700 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942218 3.762451 2.451143 2.423824 25 C 4.158090 3.762405 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749114 10.280733 6.755622 27 C 4.868213 7.229870 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573674 8.983932 8.545517 12.897390 9.538581 30 C 5.869205 8.214727 7.958900 12.719304 9.088069 31 C 4.527935 6.853058 6.606899 11.479750 7.760378 32 H 6.768702 7.947575 7.061818 8.905513 7.158310 33 H 5.721197 7.616154 7.214112 11.288124 8.079295 34 H 2.422903 4.170345 3.155134 7.093125 3.768216 35 H 2.118887 4.261908 4.330377 9.796726 5.699574 36 H 3.489508 1.080635 2.215255 6.603775 2.939271 37 H 4.825920 2.737535 2.728298 4.581524 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183362 5.881621 4.632053 2.674491 3.407309 40 H 3.779870 4.033608 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746001 6.892770 42 H 7.638022 10.050823 9.622082 13.914800 10.608961 43 H 6.515103 8.776848 8.662128 13.614702 9.866074 44 H 3.376581 5.133022 5.001288 9.872348 6.121684 45 H 2.554310 3.921060 3.532119 8.118749 4.475650 46 H 2.763849 4.791629 4.182430 8.565482 5.078078 47 H 2.689320 4.480376 4.393039 9.430302 5.579071 48 H 3.434345 5.703683 5.399195 10.233758 6.521354 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029838 9.069983 9.021699 7.912355 6.702394 27 C 8.693026 9.599561 9.351456 8.128495 7.044659 28 C 10.075783 10.982453 10.709931 9.465133 8.405905 29 C 10.838893 11.845212 11.698920 10.508768 9.368188 30 C 10.322999 11.429350 11.445982 10.350500 9.120794 31 C 8.969675 10.099946 10.178100 9.135053 7.873466 32 H 7.941578 8.390448 8.112765 7.341058 6.832611 33 H 9.098809 10.063489 10.119911 9.215088 8.157214 34 H 5.100697 5.995084 5.839866 4.721999 3.527768 35 H 6.800796 8.069973 8.397396 7.540826 6.166306 36 H 2.928282 4.248912 5.272154 5.287104 4.290826 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243784 9.035665 8.656314 7.381284 6.398775 42 H 11.916174 12.911439 12.736222 11.525489 10.406913 43 H 11.054662 12.213216 12.312794 11.263155 10.000807 44 H 7.088491 8.245577 8.554939 7.776862 6.541026 45 H 5.419277 6.517912 6.812194 6.091247 4.901669 46 H 6.433160 7.420177 7.299500 6.144469 4.914612 47 H 6.774092 7.930479 8.086544 7.124221 5.812748 48 H 7.825955 8.928233 8.927648 7.816070 6.534601 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616414 5.599620 6.417007 7.180005 7.193851 33 H 3.148712 3.672845 4.081454 4.071336 3.593896 34 H 3.193310 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039861 4.996958 5.053681 4.100610 36 H 7.294806 8.306130 9.593838 10.024558 9.210675 37 H 8.335365 9.139799 10.509605 11.159107 10.518755 38 H 10.049400 10.624553 12.009662 12.843047 12.381078 39 H 8.133793 8.164813 9.447032 10.583122 10.566925 40 H 5.881162 6.106805 7.445579 8.456914 8.301537 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991595 4.930177 4.986491 4.051487 45 H 3.459966 4.486535 5.711444 6.135410 5.431570 46 H 3.321366 3.651430 4.732406 5.437928 5.220943 47 H 4.003988 4.723031 5.635117 5.956180 5.402029 48 H 2.662833 3.187473 3.923728 4.232047 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461389 0.000000 33 H 3.094386 4.161930 0.000000 34 H 4.431122 5.027101 4.973610 0.000000 35 H 2.829545 7.117575 4.765974 3.474298 0.000000 36 H 7.850983 8.752873 8.539066 5.212963 5.205185 37 H 9.141993 8.404777 9.278326 5.630750 6.814899 38 H 11.035600 9.150751 10.906194 7.019719 8.938896 39 H 9.429002 7.387183 9.488344 5.010023 8.078561 40 H 7.113642 6.460495 7.566533 2.739822 5.624310 41 H 3.368901 5.262052 4.237063 3.170741 4.520413 42 H 3.389606 7.959818 4.838306 6.929724 6.060564 43 H 2.135761 7.983203 4.096212 6.552580 4.572749 44 H 2.806688 5.154059 2.676419 3.641911 2.556705 45 H 4.104506 4.599346 3.786181 2.555164 3.024890 46 H 4.246021 7.406210 6.245692 2.639176 3.062187 47 H 4.424282 8.587437 6.821974 3.870539 2.512196 48 H 3.062409 7.870327 5.725510 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305430 0.000000 38 H 4.707907 2.456627 0.000000 39 H 6.301676 4.959124 4.305557 0.000000 40 H 4.763508 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801413 10.082425 7.315670 5.415783 42 H 11.087561 12.242233 13.914581 11.558314 9.475478 43 H 9.723635 11.167237 13.133721 11.531788 9.223274 44 H 6.023669 7.103548 9.054897 8.290257 6.096529 45 H 4.826185 5.525949 7.338591 6.660579 4.587195 46 H 5.803034 6.868190 8.444845 6.372298 4.036963 47 H 5.371083 6.958217 8.858623 7.544210 5.157721 48 H 6.700419 8.105700 9.917327 8.081546 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477847 5.986481 4.529724 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490505 6.393069 6.056209 4.762103 4.404145 47 H 4.891491 6.870120 5.981907 4.903614 4.822736 48 H 3.550657 5.128922 4.541801 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9566428083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000039 -0.000006 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1607 128. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 724. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000008 0.000000650 0.000000225 2 9 0.000000320 0.000001070 0.000000647 3 9 -0.000000319 0.000000464 -0.000000089 4 8 -0.000000162 -0.000000047 -0.000000094 5 7 0.000000672 -0.000000073 0.000000374 6 7 0.000000621 -0.000000542 0.000000246 7 7 0.000000971 -0.000000404 0.000000457 8 7 -0.000000360 0.000000144 -0.000000336 9 7 -0.000000505 -0.000002045 -0.000001190 10 6 0.000000871 -0.000000740 0.000000333 11 6 0.000000812 -0.000000134 0.000000585 12 6 0.000000449 0.000000137 0.000000422 13 6 0.000000016 0.000000380 0.000000106 14 6 -0.000000186 0.000000590 0.000000182 15 6 -0.000000562 0.000000794 -0.000000102 16 6 0.000000100 0.000000371 0.000000131 17 6 -0.000000161 0.000000242 0.000000117 18 6 -0.000000107 -0.000000129 -0.000000229 19 6 -0.000000340 -0.000001758 -0.000000905 20 6 -0.000000170 -0.000000543 -0.000000343 21 6 -0.000000063 -0.000000735 -0.000000247 22 6 -0.000000125 -0.000001132 -0.000000566 23 6 -0.000000379 -0.000001309 -0.000000786 24 6 -0.000000455 -0.000001124 -0.000000736 25 6 -0.000000317 -0.000000764 -0.000000592 26 6 0.000000043 0.000000551 0.000000190 27 6 -0.000000266 0.000000456 0.000000137 28 6 -0.000000168 0.000000576 0.000000191 29 6 -0.000000044 0.000000983 0.000000299 30 6 0.000000077 0.000001143 0.000000563 31 6 0.000000267 0.000000845 0.000000571 32 1 0.000000933 -0.000001039 0.000000242 33 1 0.000000880 0.000000222 0.000000702 34 1 -0.000000152 -0.000000089 -0.000000170 35 1 -0.000000007 0.000000879 0.000000351 36 1 -0.000000048 0.000000140 0.000000106 37 1 0.000000028 -0.000000563 -0.000000172 38 1 -0.000000059 -0.000001271 -0.000000552 39 1 -0.000000598 -0.000001307 -0.000000939 40 1 -0.000000488 -0.000000598 -0.000000581 41 1 -0.000000274 0.000000155 -0.000000155 42 1 -0.000000066 0.000001139 0.000000381 43 1 0.000000225 0.000001421 0.000000714 44 1 0.000000645 0.000000448 0.000000592 45 1 0.000000479 0.000000031 0.000000327 46 1 -0.000000735 0.000000548 -0.000000294 47 1 -0.000000701 0.000000997 -0.000000104 48 1 -0.000000597 0.000000971 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000036 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 100 DE= -1.50D-11 DEPred=-6.12D-12 R= 2.45D+00 Trust test= 2.45D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00296 0.00323 0.00413 0.00609 Eigenvalues --- 0.00802 0.00960 0.01136 0.01411 0.01637 Eigenvalues --- 0.01807 0.01926 0.02047 0.02079 0.02080 Eigenvalues --- 0.02139 0.02151 0.02181 0.02188 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02251 0.02262 0.02275 0.02298 0.02421 Eigenvalues --- 0.02498 0.02521 0.03255 0.04664 0.04688 Eigenvalues --- 0.04941 0.05149 0.05475 0.05556 0.05596 Eigenvalues --- 0.05799 0.05973 0.06756 0.06916 0.07300 Eigenvalues --- 0.07461 0.08560 0.08614 0.09844 0.12785 Eigenvalues --- 0.15132 0.15605 0.15771 0.15843 0.15961 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16018 0.16083 0.16198 0.16883 0.18332 Eigenvalues --- 0.19037 0.19403 0.20944 0.22027 0.22135 Eigenvalues --- 0.22394 0.22964 0.23286 0.23394 0.24008 Eigenvalues --- 0.24345 0.24550 0.24817 0.24956 0.25007 Eigenvalues --- 0.25154 0.25312 0.25814 0.26111 0.26986 Eigenvalues --- 0.27826 0.29572 0.29848 0.30715 0.31515 Eigenvalues --- 0.32928 0.33716 0.34454 0.34506 0.34553 Eigenvalues --- 0.34656 0.34693 0.34819 0.35337 0.35420 Eigenvalues --- 0.35427 0.35470 0.35493 0.35495 0.35662 Eigenvalues --- 0.35795 0.35973 0.36046 0.36659 0.36991 Eigenvalues --- 0.40286 0.40434 0.41133 0.42027 0.42455 Eigenvalues --- 0.43034 0.44573 0.45519 0.46043 0.46722 Eigenvalues --- 0.46874 0.46978 0.47582 0.47757 0.48076 Eigenvalues --- 0.48301 0.49147 0.49376 0.51073 0.51777 Eigenvalues --- 0.52559 0.53994 0.54400 0.56555 0.59646 Eigenvalues --- 0.63471 0.68240 1.26556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.94839968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73526326D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 -0.00000 0.00000 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0.01503 -0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000022 0.000004 NO Predicted change in Energy=-7.532193D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976760 6.695603 2 9 0 -1.994333 10.815296 2.800158 3 9 0 2.387434 9.359497 -0.035674 4 8 0 1.081008 8.426313 4.480077 5 7 0 1.111720 11.204397 5.090341 6 7 0 2.122922 10.931881 5.939922 7 7 0 2.690440 12.624085 4.552349 8 7 0 -0.489787 7.380852 6.490494 9 7 0 3.765618 4.212173 11.970145 10 6 0 3.042698 11.808003 5.577971 11 6 0 1.467068 12.210277 4.272041 12 6 0 -0.110324 10.433980 5.116345 13 6 0 -0.055212 9.193693 4.184461 14 6 0 -1.352947 8.342995 4.379188 15 6 0 -1.366348 7.119120 3.456264 16 6 0 -1.476123 7.894304 5.808613 17 6 0 -2.183971 7.277381 8.050636 18 6 0 -0.864728 7.031737 7.769229 19 6 0 2.980440 4.692226 11.259920 20 6 0 0.122833 6.437035 8.679358 21 6 0 -0.115419 6.360072 10.059238 22 6 0 0.815445 5.786394 10.908633 23 6 0 2.015155 5.281920 10.387159 24 6 0 2.268663 5.359979 9.011457 25 6 0 1.328006 5.933022 8.170798 26 6 0 0.069227 9.646552 2.735065 27 6 0 1.185627 9.289126 1.978593 28 6 0 1.300302 9.719485 0.666064 29 6 0 0.336648 10.505353 0.054531 30 6 0 -0.781841 10.868897 0.796894 31 6 0 -0.894627 10.438572 2.108511 32 1 0 4.000346 11.863032 6.078372 33 1 0 0.811851 12.606943 3.508983 34 1 0 0.897434 7.979334 5.329614 35 1 0 -2.211483 8.977555 4.142630 36 1 0 -2.733962 7.070058 8.957443 37 1 0 -1.029311 6.766692 10.479632 38 1 0 0.623706 5.733832 11.974872 39 1 0 3.197023 4.969345 8.608656 40 1 0 1.518840 5.987132 7.104863 41 1 0 1.958421 8.674988 2.423763 42 1 0 0.460286 10.822961 -0.974651 43 1 0 -1.568520 11.481835 0.370999 44 1 0 -0.941632 11.084355 4.839491 45 1 0 -0.251108 10.109713 6.148895 46 1 0 -0.485588 6.498869 3.638253 47 1 0 -2.260923 6.517505 3.635837 48 1 0 -1.365836 7.427485 2.407930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710065 5.418595 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441513 3.878647 5.595278 2.844490 0.000000 6 N 5.931748 5.179141 6.184667 3.081331 1.348549 7 N 7.626893 5.318739 5.639087 4.496308 2.190275 8 N 2.553697 5.260955 7.401642 2.757202 4.375471 9 N 9.342771 12.683333 13.135221 9.003734 10.161992 10 C 7.212068 5.837242 6.159347 4.060717 2.081057 11 C 6.590531 4.011697 5.246945 3.809293 1.344500 12 C 4.083906 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712539 3.806122 5.594980 2.957448 5.049804 16 C 1.734592 4.225108 7.157482 2.930352 4.262577 17 C 1.713029 6.334061 9.519525 4.972829 5.919998 18 C 2.540625 6.346889 8.769922 4.068077 5.337966 19 C 8.183119 11.567537 12.236237 7.969787 9.163198 20 C 3.979654 7.629978 9.466836 4.744395 6.048693 21 C 4.695207 8.722017 10.824420 6.068593 7.047219 22 C 6.069208 9.946461 11.619642 6.954569 7.955819 23 C 6.759193 10.210624 11.198244 6.756734 7.996763 24 C 6.292590 9.301283 9.892464 5.598780 7.132384 25 C 4.977816 7.982375 8.955965 4.460821 6.109287 26 C 5.260946 2.372442 3.624014 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648172 3.654682 28 C 7.588211 4.075509 1.343088 4.033247 4.670626 29 C 7.835508 3.614970 2.350925 4.945901 5.142838 30 C 6.922659 2.342237 3.607737 4.796067 4.704446 31 C 5.602347 1.352646 4.066185 3.684650 3.674673 32 H 7.999571 6.912352 6.800789 4.784153 3.123167 33 H 6.771555 3.403983 5.058948 4.300365 2.134888 34 H 4.096395 4.775264 5.736834 0.977344 3.241019 35 H 2.843640 2.286194 6.225283 3.355329 4.111041 36 H 2.447687 7.244723 10.599357 6.036574 6.843720 37 H 4.419060 8.734803 11.356427 6.572857 7.302170 38 H 6.765842 10.809755 12.669231 7.976875 8.806930 39 H 7.118192 9.739814 9.728993 5.785612 7.456736 40 H 4.922036 7.360982 7.944468 3.609821 5.607487 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990265 6.111790 43 H 7.364436 2.554682 4.507690 5.765478 5.434413 44 H 4.146599 2.310725 6.150207 3.359381 2.072098 45 H 3.494404 3.840667 6.765621 2.719067 2.043568 46 H 4.204349 4.648684 5.471306 2.622580 5.177060 47 H 3.462168 4.386393 6.569942 3.940151 5.954600 48 H 4.608857 3.467869 4.877593 3.358348 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431310 0.000000 9 N 9.176955 11.266764 7.627292 0.000000 10 C 1.320828 1.357194 5.736795 9.953850 0.000000 11 C 2.201424 1.321532 5.663406 11.336393 2.085638 12 C 2.431784 3.599852 3.369549 10.035356 3.470243 13 C 3.293509 4.409255 2.965305 10.001557 4.286435 14 C 4.606505 5.891239 2.475556 10.044203 5.724077 15 C 5.734170 6.925574 3.169135 10.357296 6.776943 16 C 4.711395 6.427229 1.304397 8.888105 5.982473 17 C 6.029909 8.036488 2.305430 7.756007 7.345657 18 C 5.242474 7.366267 1.377543 6.858406 6.548458 19 C 8.244453 10.391823 6.482176 1.162487 9.106190 20 C 5.631031 7.867935 2.461142 5.389728 6.855036 21 C 6.548310 8.799803 3.730694 4.829853 7.728868 22 C 7.271425 9.522183 4.875026 3.508347 8.344842 23 C 7.191077 9.402575 5.085691 2.591201 8.171530 24 C 6.364091 8.533978 4.248321 3.508870 7.346085 25 C 5.531481 7.727854 2.867753 4.830974 6.646677 26 C 4.017566 4.363368 4.421440 11.335011 4.647097 27 C 4.389680 4.473325 5.177429 11.500561 4.769589 28 C 5.473590 5.047019 6.526684 12.813685 5.614684 29 C 6.165268 5.500884 7.201883 13.904812 6.287129 30 C 5.906975 5.407482 6.683474 13.777986 6.194168 31 C 4.901904 4.858139 5.358667 12.559369 5.423561 32 H 2.100222 2.150303 6.357757 9.659385 1.081906 33 H 3.230202 2.148954 6.155948 12.279583 3.145742 34 H 3.254509 5.039119 1.905310 8.155651 4.395741 35 H 5.082982 6.123226 3.320565 10.940958 6.138245 36 H 6.899886 8.926153 3.349440 7.712873 8.199924 37 H 6.920573 9.125693 4.072039 5.633696 8.125414 38 H 8.104812 10.336384 5.833605 3.491000 9.146990 39 H 6.620247 8.677863 4.888205 3.492308 7.481719 40 H 5.115911 7.206742 2.520812 5.645304 6.207744 41 H 4.181387 4.545559 4.920042 10.691870 4.576076 42 H 7.112491 6.226184 8.275212 14.906222 7.111681 43 H 6.703886 6.076772 7.445128 14.691535 6.962921 44 H 3.259707 3.955397 4.079939 10.965004 4.116297 45 H 2.521041 4.186136 2.760496 9.208801 3.749574 46 H 5.635033 6.959957 2.985497 9.629234 6.663198 47 H 6.634276 7.914943 3.468624 10.540134 7.738840 48 H 6.076775 6.932284 4.175759 11.318393 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380057 1.552339 0.000000 14 C 4.787467 2.541600 1.563881 0.000000 15 C 5.883335 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965568 2.518982 1.503247 2.479215 17 C 7.207034 4.782697 4.811567 3.912246 4.669241 18 C 6.669698 4.379745 4.263793 3.667442 4.342917 19 C 10.375058 8.959021 8.918548 8.913519 9.256426 20 C 7.386592 5.359570 5.275885 4.929713 5.473903 21 C 8.379786 6.405383 6.522732 6.142184 6.763153 22 C 9.259333 7.483829 7.588295 7.339740 7.878717 23 C 9.257278 7.670910 7.619832 7.537241 7.927621 24 C 8.368465 6.824731 6.587689 6.593357 6.867900 25 C 7.390776 5.626464 5.332556 5.231805 5.558166 26 C 3.299840 2.514513 1.523586 2.534754 2.994815 27 C 3.724546 3.582690 2.532715 3.619720 3.661286 28 C 4.385764 4.722856 3.806966 4.766733 4.653830 29 C 4.687431 5.082012 4.350900 5.121834 5.092991 30 C 4.351269 4.392920 3.848364 4.420313 4.634083 31 C 3.660247 3.108411 2.562013 3.123695 3.613547 32 H 3.130640 4.457050 5.211508 6.628396 7.627684 33 H 1.081162 2.855834 3.585853 4.860541 5.904535 34 H 4.398161 2.662019 1.921868 2.469772 3.061718 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125484 5.740511 5.870850 4.948534 5.668840 37 H 8.625469 6.561888 6.816771 6.309111 7.040277 38 H 10.098971 8.346831 8.551144 8.270992 8.856976 39 H 8.615688 7.279905 6.927889 7.069098 7.210620 40 H 6.837770 5.136423 4.613938 4.607229 4.787274 41 H 4.019432 3.824102 2.724671 3.859930 3.813250 42 H 5.519604 6.130019 5.434766 6.172652 6.057065 43 H 4.996354 5.073721 4.697679 5.095524 5.347243 44 H 2.718738 1.091196 2.188471 2.810002 4.220994 45 H 3.299558 1.091388 2.176342 2.732619 4.175844 46 H 6.069163 4.220270 2.783100 2.168432 1.092506 47 H 6.834496 4.706990 3.511145 2.170116 1.092910 48 H 5.863051 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749116 10.280741 6.755626 27 C 4.868212 7.229869 6.544557 10.511701 7.359633 28 C 6.122551 8.522671 7.897233 11.845926 8.739210 29 C 6.573673 8.983931 8.545518 12.897396 9.538583 30 C 5.869204 8.214726 7.958902 12.719313 9.088073 31 C 4.527934 6.853056 6.606901 11.479761 7.760383 32 H 6.768699 7.947566 7.061823 8.905566 7.158330 33 H 5.721196 7.616153 7.214120 11.288159 8.079312 34 H 2.422900 4.170342 3.155135 7.093132 3.768220 35 H 2.118887 4.261907 4.330378 9.796729 5.699576 36 H 3.489508 1.080635 2.215256 6.603777 2.939273 37 H 4.825927 2.737529 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033613 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746003 6.892771 42 H 7.638021 10.050822 9.622082 13.914805 10.608963 43 H 6.515102 8.776846 8.662130 13.614713 9.866078 44 H 3.376581 5.133021 5.001299 9.872378 6.121703 45 H 2.554308 3.921056 3.532130 8.118783 4.475672 46 H 2.763849 4.791629 4.182423 8.565460 5.078065 47 H 2.689320 4.480377 4.393031 9.430279 5.579056 48 H 3.434345 5.703684 5.399190 10.233742 6.521345 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029853 9.069998 9.021706 7.912352 6.702389 27 C 8.693037 9.599572 9.351460 8.128489 7.044651 28 C 10.075794 10.982464 10.709934 9.465126 8.405897 29 C 10.838906 11.845225 11.698925 10.508762 9.368180 30 C 10.323014 11.429366 11.445989 10.350497 9.120788 31 C 8.969692 10.099963 10.178109 9.135052 7.873462 32 H 7.941623 8.390503 8.112809 7.341077 6.832617 33 H 9.098849 10.063534 10.119941 9.215096 8.157215 34 H 5.100708 5.995095 5.839872 4.721998 3.527763 35 H 6.800804 8.069980 8.397399 7.540824 6.166303 36 H 2.928276 4.248909 5.272157 5.287111 4.290833 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243793 9.035673 8.656316 7.381277 6.398766 42 H 11.916186 12.911451 12.736226 11.525482 10.406905 43 H 11.054679 12.213233 12.312803 11.263152 10.000802 44 H 7.088528 8.245616 8.554967 7.776874 6.541031 45 H 5.419317 6.517954 6.812225 6.091262 4.901677 46 H 6.433144 7.420157 7.299480 6.144452 4.914598 47 H 6.774072 7.930455 8.086523 7.124205 5.812736 48 H 7.825946 8.928220 8.927634 7.816056 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616421 5.599627 6.417017 7.180016 7.193860 33 H 3.148707 3.672835 4.081444 4.071331 3.593896 34 H 3.193309 3.609425 4.993908 5.875521 5.631614 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335388 9.139818 10.509624 11.159129 10.518780 38 H 10.049421 10.624569 12.009678 12.843067 12.381100 39 H 8.133784 8.164800 9.447018 10.583109 10.566915 40 H 5.881145 6.106787 7.445560 8.456896 8.301520 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991593 4.930175 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321366 3.651432 4.732407 5.437927 5.220941 47 H 4.003989 4.723034 5.635118 5.956179 5.402027 48 H 2.662834 3.187476 3.923730 4.232046 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461396 0.000000 33 H 3.094386 4.161930 0.000000 34 H 4.431121 5.027108 4.973608 0.000000 35 H 2.829544 7.117576 4.765975 3.474296 0.000000 36 H 7.850981 8.752860 8.539063 5.212961 5.205184 37 H 9.142018 8.404833 9.278380 5.630767 6.814912 38 H 11.035624 9.150820 10.906252 7.019734 8.938906 39 H 9.428994 7.387191 9.488341 5.010017 8.078556 40 H 7.113626 6.460477 7.566511 2.739805 5.624301 41 H 3.368901 5.262058 4.237051 3.170741 4.520414 42 H 3.389606 7.959830 4.838301 6.929723 6.060564 43 H 2.135761 7.983213 4.096215 6.552579 4.572748 44 H 2.806688 5.154058 2.676421 3.641914 2.556705 45 H 4.104506 4.599344 3.786182 2.555168 3.024888 46 H 4.246019 7.406215 6.245688 2.639172 3.062187 47 H 4.424280 8.587440 6.821971 3.870535 2.512196 48 H 3.062407 7.870333 5.725507 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305412 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301685 4.959124 4.305557 0.000000 40 H 4.763518 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801429 10.082438 7.315656 5.415764 42 H 11.087559 12.242254 13.914600 11.558301 9.475459 43 H 9.723633 11.167263 13.133745 11.531778 9.223258 44 H 6.023666 7.103596 9.054946 8.290260 6.096517 45 H 4.826179 5.525999 7.338640 6.660587 4.587185 46 H 5.803036 6.868175 8.444823 6.372282 4.036954 47 H 5.371086 6.958196 8.858597 7.544196 5.157717 48 H 6.700421 8.105694 9.917315 8.081531 5.697119 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490509 6.393068 6.056206 4.762103 4.404145 47 H 4.891495 6.870118 5.981903 4.903614 4.822735 48 H 3.550662 5.128921 4.541797 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560755046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000044 0.000004 0.000000 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3278 3016. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3143 1517. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 0.000000603 0.000000257 2 9 0.000000321 0.000001097 0.000000653 3 9 -0.000000353 0.000000462 -0.000000057 4 8 -0.000000090 0.000000011 -0.000000158 5 7 0.000000656 -0.000000199 0.000000431 6 7 0.000000685 -0.000000506 0.000000250 7 7 0.000001002 -0.000000438 0.000000503 8 7 -0.000000139 -0.000000020 -0.000000047 9 7 -0.000000387 -0.000002087 -0.000001080 10 6 0.000000851 -0.000000770 0.000000314 11 6 0.000000786 -0.000000068 0.000000593 12 6 0.000000499 0.000000179 0.000000343 13 6 0.000000071 0.000000371 0.000000168 14 6 -0.000000152 0.000000642 0.000000126 15 6 -0.000000564 0.000000810 -0.000000039 16 6 -0.000000206 0.000000383 0.000000051 17 6 -0.000000033 0.000000161 -0.000000042 18 6 -0.000000163 -0.000000094 -0.000000076 19 6 -0.000000594 -0.000001623 -0.000001155 20 6 -0.000000218 -0.000000523 -0.000000343 21 6 -0.000000108 -0.000000710 -0.000000384 22 6 0.000000005 -0.000001160 -0.000000579 23 6 -0.000000278 -0.000001353 -0.000000674 24 6 -0.000000481 -0.000001174 -0.000000667 25 6 -0.000000396 -0.000000763 -0.000000558 26 6 -0.000000008 0.000000565 0.000000264 27 6 -0.000000093 0.000000378 -0.000000004 28 6 -0.000000223 0.000000644 0.000000101 29 6 -0.000000024 0.000000983 0.000000382 30 6 0.000000155 0.000001127 0.000000526 31 6 0.000000070 0.000000970 0.000000413 32 1 0.000000933 -0.000001068 0.000000209 33 1 0.000000834 0.000000250 0.000000676 34 1 -0.000000156 -0.000000179 -0.000000074 35 1 -0.000000024 0.000000916 0.000000339 36 1 0.000000018 0.000000170 0.000000029 37 1 0.000000078 -0.000000529 -0.000000187 38 1 -0.000000049 -0.000001223 -0.000000546 39 1 -0.000000620 -0.000001308 -0.000000937 40 1 -0.000000503 -0.000000611 -0.000000597 41 1 -0.000000274 0.000000112 -0.000000135 42 1 -0.000000066 0.000001127 0.000000421 43 1 0.000000252 0.000001411 0.000000742 44 1 0.000000567 0.000000438 0.000000589 45 1 0.000000485 0.000000040 0.000000363 46 1 -0.000000702 0.000000545 -0.000000278 47 1 -0.000000716 0.000000999 -0.000000095 48 1 -0.000000599 0.000001014 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000036 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 101 DE= 1.82D-11 DEPred=-7.53D-12 R=-2.41D+00 Trust test=-2.41D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 1 Eigenvalues --- 0.00178 0.00292 0.00323 0.00408 0.00606 Eigenvalues --- 0.00810 0.00958 0.01144 0.01408 0.01638 Eigenvalues --- 0.01807 0.01927 0.02051 0.02072 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02188 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02251 0.02262 0.02275 0.02298 0.02418 Eigenvalues --- 0.02497 0.02528 0.03259 0.04660 0.04688 Eigenvalues --- 0.04960 0.05145 0.05473 0.05554 0.05596 Eigenvalues --- 0.05825 0.05981 0.06752 0.06911 0.07301 Eigenvalues --- 0.07457 0.08570 0.08619 0.09845 0.12783 Eigenvalues --- 0.15104 0.15604 0.15771 0.15849 0.15963 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16018 0.16084 0.16197 0.16885 0.18374 Eigenvalues --- 0.19032 0.19412 0.20860 0.22029 0.22162 Eigenvalues --- 0.22405 0.22962 0.23283 0.23393 0.24000 Eigenvalues --- 0.24365 0.24560 0.24821 0.24955 0.25008 Eigenvalues --- 0.25162 0.25303 0.25816 0.26090 0.26981 Eigenvalues --- 0.27821 0.29573 0.29840 0.30708 0.31510 Eigenvalues --- 0.32914 0.33707 0.34461 0.34508 0.34557 Eigenvalues --- 0.34680 0.34738 0.34848 0.35337 0.35420 Eigenvalues --- 0.35427 0.35470 0.35494 0.35496 0.35662 Eigenvalues --- 0.35794 0.35973 0.36055 0.36710 0.37022 Eigenvalues --- 0.40249 0.40463 0.41092 0.42022 0.42456 Eigenvalues --- 0.43021 0.44600 0.45516 0.46076 0.46745 Eigenvalues --- 0.46840 0.46972 0.47579 0.47763 0.48073 Eigenvalues --- 0.48277 0.49129 0.49429 0.51084 0.51728 Eigenvalues --- 0.52558 0.53989 0.54397 0.56531 0.59653 Eigenvalues --- 0.63426 0.68453 1.26538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.64435465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77795030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 -0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 -0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 -0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 -0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 -0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07520 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 -0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 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D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.212275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964507 7.976728 6.695587 2 9 0 -1.994330 10.815303 2.800167 3 9 0 2.387435 9.359512 -0.035674 4 8 0 1.081006 8.426300 4.480070 5 7 0 1.111720 11.204383 5.090350 6 7 0 2.122927 10.931856 5.939921 7 7 0 2.690436 12.624079 4.552368 8 7 0 -0.489790 7.380843 6.490486 9 7 0 3.765627 4.212216 11.970156 10 6 0 3.042701 11.807983 5.577976 11 6 0 1.467063 12.210275 4.272062 12 6 0 -0.110324 10.433965 5.116352 13 6 0 -0.055213 9.193685 4.184460 14 6 0 -1.352949 8.342987 4.379180 15 6 0 -1.366351 7.119117 3.456249 16 6 0 -1.476128 7.894288 5.808602 17 6 0 -2.183978 7.277354 8.050622 18 6 0 -0.864731 7.031724 7.769219 19 6 0 2.980447 4.692259 11.259927 20 6 0 0.122832 6.437033 8.679352 21 6 0 -0.115402 6.360117 10.059238 22 6 0 0.815464 5.786450 10.908637 23 6 0 2.015159 5.281941 10.387162 24 6 0 2.268649 5.359955 9.011455 25 6 0 1.327991 5.932988 8.170791 26 6 0 0.069227 9.646553 2.735067 27 6 0 1.185626 9.289129 1.978592 28 6 0 1.300303 9.719498 0.666067 29 6 0 0.336652 10.505374 0.054539 30 6 0 -0.781837 10.868915 0.796904 31 6 0 -0.894624 10.438580 2.108518 32 1 0 4.000353 11.863005 6.078371 33 1 0 0.811840 12.606950 3.509014 34 1 0 0.897432 7.979321 5.329607 35 1 0 -2.211484 8.977549 4.142625 36 1 0 -2.733969 7.070023 8.957426 37 1 0 -1.029281 6.766768 10.479631 38 1 0 0.623740 5.733925 11.974881 39 1 0 3.196998 4.969293 8.608652 40 1 0 1.518811 5.987063 7.104852 41 1 0 1.958418 8.674985 2.423758 42 1 0 0.460291 10.822988 -0.974640 43 1 0 -1.568513 11.481858 0.371013 44 1 0 -0.941632 11.084342 4.839503 45 1 0 -0.251107 10.109692 6.148900 46 1 0 -0.485591 6.498865 3.638235 47 1 0 -2.260927 6.517502 3.635817 48 1 0 -1.365837 7.427489 2.407917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634307 4.241120 4.792659 0.000000 5 N 5.441523 3.878643 5.595277 2.844491 0.000000 6 N 5.931762 5.179136 6.184656 3.081326 1.348549 7 N 7.626903 5.318732 5.639090 4.496314 2.190276 8 N 2.553697 5.260951 7.401642 2.757200 4.375462 9 N 9.342769 12.683318 13.135220 9.003726 10.161956 10 C 7.212081 5.837235 6.159338 4.060717 2.081057 11 C 6.590539 4.011691 5.246954 3.809300 1.344500 12 C 4.083915 3.009919 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002832 5.874924 2.437470 3.842909 15 C 3.712534 3.806125 5.594980 2.957447 5.049804 16 C 1.734592 4.225109 7.157483 2.930353 4.262578 17 C 1.713029 6.334061 9.519526 4.972830 5.919999 18 C 2.540625 6.346885 8.769922 4.068075 5.337956 19 C 8.183117 11.567524 12.236237 7.969780 9.163164 20 C 3.979654 7.629970 9.466836 4.744392 6.048674 21 C 4.695208 8.721993 10.824408 6.068576 7.047168 22 C 6.069209 9.946437 11.619630 6.954552 7.955767 23 C 6.759192 10.210612 11.198244 6.756727 7.996733 24 C 6.292588 9.301285 9.892477 5.598787 7.132383 25 C 4.977814 7.982382 8.955979 4.460833 6.109296 26 C 5.260948 2.372442 3.624015 2.357488 3.010147 27 C 6.418414 3.621645 2.346607 2.648171 3.654682 28 C 7.588212 4.075509 1.343088 4.033246 4.670625 29 C 7.835510 3.614970 2.350925 4.945901 5.142834 30 C 6.922662 2.342237 3.607737 4.796067 4.704442 31 C 5.602351 1.352646 4.066185 3.684650 3.674670 32 H 7.999586 6.912346 6.800774 4.784150 3.123167 33 H 6.771559 3.403976 5.058969 4.300376 2.134888 34 H 4.096399 4.775265 5.736834 0.977345 3.241017 35 H 2.843642 2.286196 6.225282 3.355329 4.111041 36 H 2.447688 7.244725 10.599358 6.036575 6.843722 37 H 4.419061 8.734766 11.356404 6.572830 7.302100 38 H 6.765843 10.809722 12.669212 7.976852 8.806861 39 H 7.118189 9.739826 9.729018 5.785629 7.456754 40 H 4.922032 7.361003 7.944496 3.609852 5.607528 41 H 6.555248 4.510749 2.588713 2.249470 3.771666 42 H 8.869206 4.502709 2.595631 5.990264 6.111786 43 H 7.364439 2.554682 4.507690 5.765478 5.434407 44 H 4.146606 2.310724 6.150209 3.359381 2.072098 45 H 3.494416 3.840668 6.765620 2.719066 2.043568 46 H 4.204343 4.648687 5.471306 2.622579 5.177060 47 H 3.462160 4.386397 6.569941 3.940151 5.954600 48 H 4.608853 3.467873 4.877591 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442871 6.431303 0.000000 9 N 9.176914 11.266723 7.627290 0.000000 10 C 1.320828 1.357194 5.736788 9.953806 0.000000 11 C 2.201424 1.321532 5.663399 11.336357 2.085638 12 C 2.431784 3.599852 3.369539 10.035327 3.470243 13 C 3.293505 4.409257 2.965301 10.001546 4.286433 14 C 4.606504 5.891240 2.475556 10.044203 5.724076 15 C 5.734167 6.925576 3.169141 10.357311 6.776941 16 C 4.711397 6.427232 1.304398 8.888104 5.982475 17 C 6.029915 8.036489 2.305430 7.756006 7.345662 18 C 5.242467 7.366260 1.377543 6.858405 6.548452 19 C 8.244414 10.391786 6.482175 1.162487 9.106149 20 C 5.631011 7.867918 2.461142 5.389727 6.855018 21 C 6.548258 8.799748 3.730689 4.829853 7.728814 22 C 7.271368 9.522124 4.875022 3.508347 8.344782 23 C 7.191043 9.402543 5.085690 2.591201 8.171495 24 C 6.364089 8.533983 4.248324 3.508869 7.346087 25 C 5.531490 7.727868 2.867758 4.830973 6.646690 26 C 4.017559 4.363368 4.421438 11.335002 4.647091 27 C 4.389671 4.473329 5.177428 11.500556 4.769583 28 C 5.473579 5.047019 6.526683 12.813681 5.614675 29 C 6.165257 5.500880 7.201882 13.904806 6.287118 30 C 5.906966 5.407475 6.683472 13.777976 6.194157 31 C 4.901897 4.858134 5.358665 12.559358 5.423554 32 H 2.100222 2.150303 6.357751 9.659337 1.081906 33 H 3.230202 2.148954 6.155941 12.279550 3.145742 34 H 3.254502 5.039121 1.905309 8.155643 4.395739 35 H 5.082982 6.123226 3.320565 10.940955 6.138245 36 H 6.899894 8.926156 3.349440 7.712870 8.199931 37 H 6.920501 9.125614 4.072029 5.633697 8.125337 38 H 8.104738 10.336303 5.833600 3.490999 9.146909 39 H 6.620264 8.677891 4.888211 3.492308 7.481743 40 H 5.115954 7.206793 2.520822 5.645304 6.207793 41 H 4.181379 4.545566 4.920041 10.691868 4.576072 42 H 7.112480 6.226178 8.275211 14.906217 7.111669 43 H 6.703878 6.076763 7.445127 14.691523 6.962910 44 H 3.259708 3.955396 4.079928 10.964972 4.116298 45 H 2.521044 4.186136 2.760483 9.208767 3.749575 46 H 5.635028 6.959960 2.985505 9.629254 6.663196 47 H 6.634274 7.914944 3.468633 10.540157 7.738839 48 H 6.076769 6.932285 4.175764 11.318407 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552339 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445280 2.965568 2.518982 1.503247 2.479215 17 C 7.207032 4.782695 4.811566 3.912246 4.669242 18 C 6.669689 4.379735 4.263789 3.667442 4.342923 19 C 10.375025 8.958993 8.918537 8.913518 9.256440 20 C 7.386574 5.359552 5.275878 4.929713 5.473913 21 C 8.379734 6.405340 6.522710 6.142178 6.763167 22 C 9.259278 7.483786 7.588273 7.339735 7.878732 23 C 9.257249 7.670884 7.619822 7.537241 7.927634 24 C 8.368468 6.824728 6.587693 6.593362 6.867910 25 C 7.390789 5.626468 5.332564 5.231811 5.558173 26 C 3.299844 2.514513 1.523586 2.534754 2.994815 27 C 3.724554 3.582691 2.532715 3.619720 3.661285 28 C 4.385770 4.722856 3.806967 4.766733 4.653830 29 C 4.687432 5.082011 4.350900 5.121835 5.092993 30 C 4.351266 4.392919 3.848365 4.420314 4.634085 31 C 3.660245 3.108410 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211505 6.628395 7.627680 33 H 1.081162 2.855834 3.585860 4.860544 5.904542 34 H 4.398164 2.662016 1.921868 2.469774 3.061721 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125484 5.740512 5.870850 4.948534 5.668840 37 H 8.625393 6.561828 6.816738 6.309099 7.040289 38 H 10.098897 8.346775 8.551116 8.270985 8.856993 39 H 8.615712 7.279916 6.927903 7.069106 7.210628 40 H 6.837816 5.136453 4.613964 4.607241 4.787276 41 H 4.019444 3.824103 2.724671 3.859929 3.813247 42 H 5.519605 6.130018 5.434767 6.172652 6.057067 43 H 4.996348 5.073720 4.697679 5.095525 5.347247 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834499 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695922 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715869 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541161 4.942217 3.762451 2.451143 2.423824 25 C 4.158090 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749113 10.280733 6.755621 27 C 4.868213 7.229870 6.544555 10.511697 7.359631 28 C 6.122551 8.522672 7.897232 11.845923 8.739208 29 C 6.573674 8.983932 8.545517 12.897390 9.538581 30 C 5.869204 8.214726 7.958899 12.719304 9.088068 31 C 4.527935 6.853056 6.606898 11.479750 7.760378 32 H 6.768703 7.947573 7.061819 8.905522 7.158312 33 H 5.721197 7.616149 7.214110 11.288128 8.079295 34 H 2.422902 4.170344 3.155134 7.093125 3.768216 35 H 2.118887 4.261908 4.330376 9.796726 5.699574 36 H 3.489509 1.080635 2.215255 6.603773 2.939271 37 H 4.825918 2.737537 2.728298 4.581524 2.162659 38 H 6.862916 5.066090 4.646227 2.674003 3.406726 39 H 6.183363 5.881619 4.632053 2.674490 3.407309 40 H 3.779871 4.033605 2.685884 4.591029 2.151809 41 H 4.884953 7.125617 6.264538 9.746001 6.892769 42 H 7.638022 10.050823 9.622081 13.914800 10.608961 43 H 6.515103 8.776847 8.662127 13.614702 9.866073 44 H 3.376579 5.133017 5.001286 9.872349 6.121683 45 H 2.554309 3.921055 3.532117 8.118750 4.475650 46 H 2.763849 4.791630 4.182430 8.565479 5.078077 47 H 2.689320 4.480379 4.393040 9.430300 5.579071 48 H 3.434345 5.703685 5.399195 10.233756 6.521353 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029834 9.069979 9.021698 7.912359 6.702399 27 C 8.693021 9.599557 9.351456 8.128499 7.044663 28 C 10.075779 10.982449 10.709931 9.465137 8.405909 29 C 10.838889 11.845208 11.698920 10.508772 9.368192 30 C 10.322994 11.429347 11.445982 10.350504 9.120798 31 C 8.969671 10.099942 10.178100 9.135057 7.873470 32 H 7.941568 8.390441 8.112772 7.341078 6.832631 33 H 9.098799 10.063482 10.119914 9.215101 8.157227 34 H 5.100692 5.995080 5.839866 4.722003 3.527774 35 H 6.800795 8.069972 8.397396 7.540827 6.166308 36 H 2.928284 4.248913 5.272153 5.287102 4.290823 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243779 9.035661 8.656314 7.381288 6.398780 42 H 11.916170 12.911435 12.736222 11.525493 10.406917 43 H 11.054658 12.213212 12.312794 11.263158 10.000811 44 H 7.088483 8.245571 8.554939 7.776869 6.541033 45 H 5.419268 6.517906 6.812195 6.091255 4.901678 46 H 6.433162 7.420177 7.299498 6.144465 4.914607 47 H 6.774096 7.930481 8.086543 7.124216 5.812742 48 H 7.825956 8.928233 8.927646 7.816067 6.534598 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616413 5.599617 6.417004 7.180002 7.193848 33 H 3.148718 3.672853 4.081462 4.071342 3.593900 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039861 4.996959 5.053681 4.100610 36 H 7.294805 8.306129 9.593837 10.024558 9.210674 37 H 8.335356 9.139791 10.509597 11.159099 10.518747 38 H 10.049394 10.624547 12.009655 12.843041 12.381072 39 H 8.133801 8.164820 9.447040 10.583129 10.566933 40 H 5.881171 6.106815 7.445587 8.456923 8.301545 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991595 4.930177 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135410 5.431570 46 H 3.321367 3.651432 4.732408 5.437929 5.220944 47 H 4.003989 4.723032 5.635118 5.956181 5.402029 48 H 2.662833 3.187474 3.923729 4.232048 3.844454 31 32 33 34 35 31 C 0.000000 32 H 6.461387 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431122 5.027103 4.973615 0.000000 35 H 2.829545 7.117576 4.765974 3.474298 0.000000 36 H 7.850982 8.752870 8.539059 5.212962 5.205185 37 H 9.141984 8.404756 9.278306 5.630742 6.814896 38 H 11.035594 9.150736 10.906180 7.019714 8.938894 39 H 9.429009 7.387216 9.488366 5.010030 8.078563 40 H 7.113650 6.460527 7.566556 2.739835 5.624312 41 H 3.368901 5.262050 4.237071 3.170741 4.520413 42 H 3.389606 7.959814 4.838312 6.929723 6.060564 43 H 2.135761 7.983200 4.096213 6.552580 4.572749 44 H 2.806688 5.154059 2.676416 3.641911 2.556705 45 H 4.104506 4.599347 3.786179 2.555164 3.024891 46 H 4.246022 7.406211 6.245698 2.639175 3.062187 47 H 4.424282 8.587438 6.821976 3.870539 2.512196 48 H 3.062409 7.870326 5.725514 3.736734 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305436 0.000000 38 H 4.707909 2.456627 0.000000 39 H 6.301673 4.959124 4.305556 0.000000 40 H 4.763504 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801405 10.082419 7.315678 5.415794 42 H 11.087560 12.242225 13.914575 11.558322 9.475485 43 H 9.723634 11.167229 13.133715 11.531795 9.223281 44 H 6.023664 7.103533 9.054887 8.290269 6.096543 45 H 4.826180 5.525932 7.338580 6.660593 4.587212 46 H 5.803036 6.868193 8.444846 6.372292 4.036954 47 H 5.371087 6.958224 8.858628 7.544202 5.157711 48 H 6.700421 8.105702 9.917328 8.081542 5.697124 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986481 4.529724 0.000000 45 H 4.562572 7.194421 6.082958 1.772368 0.000000 46 H 3.490507 6.393071 6.056210 4.762103 4.404145 47 H 4.891492 6.870120 5.981907 4.903613 4.822736 48 H 3.550658 5.128923 4.541801 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9566099325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000052 -0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3498. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1349 734. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 0.000000629 0.000000246 2 9 0.000000345 0.000001058 0.000000633 3 9 -0.000000312 0.000000456 -0.000000091 4 8 -0.000000124 -0.000000056 -0.000000112 5 7 0.000000651 -0.000000036 0.000000355 6 7 0.000000666 -0.000000556 0.000000330 7 7 0.000000953 -0.000000446 0.000000464 8 7 -0.000000252 0.000000104 -0.000000260 9 7 -0.000000494 -0.000002048 -0.000001181 10 6 0.000000860 -0.000000728 0.000000296 11 6 0.000000823 -0.000000114 0.000000547 12 6 0.000000458 0.000000123 0.000000397 13 6 0.000000024 0.000000385 0.000000130 14 6 -0.000000198 0.000000521 0.000000170 15 6 -0.000000573 0.000000831 -0.000000098 16 6 -0.000000059 0.000000462 0.000000107 17 6 -0.000000117 0.000000256 0.000000065 18 6 -0.000000116 -0.000000168 -0.000000130 19 6 -0.000000265 -0.000001799 -0.000000838 20 6 -0.000000190 -0.000000532 -0.000000398 21 6 -0.000000089 -0.000000713 -0.000000297 22 6 -0.000000228 -0.000001095 -0.000000539 23 6 -0.000000349 -0.000001328 -0.000000789 24 6 -0.000000441 -0.000001105 -0.000000822 25 6 -0.000000370 -0.000000732 -0.000000596 26 6 0.000000045 0.000000546 0.000000190 27 6 -0.000000222 0.000000434 0.000000110 28 6 -0.000000203 0.000000606 0.000000175 29 6 -0.000000032 0.000000971 0.000000310 30 6 0.000000087 0.000001138 0.000000581 31 6 0.000000186 0.000000900 0.000000539 32 1 0.000000921 -0.000001050 0.000000240 33 1 0.000000884 0.000000226 0.000000709 34 1 -0.000000173 -0.000000095 -0.000000145 35 1 -0.000000000 0.000000890 0.000000350 36 1 -0.000000051 0.000000139 0.000000083 37 1 0.000000039 -0.000000584 -0.000000172 38 1 -0.000000068 -0.000001278 -0.000000532 39 1 -0.000000581 -0.000001306 -0.000000945 40 1 -0.000000474 -0.000000598 -0.000000571 41 1 -0.000000280 0.000000149 -0.000000147 42 1 -0.000000070 0.000001138 0.000000387 43 1 0.000000231 0.000001418 0.000000714 44 1 0.000000636 0.000000448 0.000000607 45 1 0.000000478 0.000000030 0.000000340 46 1 -0.000000718 0.000000544 -0.000000289 47 1 -0.000000696 0.000000998 -0.000000107 48 1 -0.000000597 0.000000968 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000034 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 102 DE= -2.91D-11 DEPred=-1.21D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00173 0.00298 0.00324 0.00411 0.00612 Eigenvalues --- 0.00803 0.00959 0.01135 0.01410 0.01637 Eigenvalues --- 0.01807 0.01926 0.02048 0.02072 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02188 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02251 0.02262 0.02275 0.02298 0.02419 Eigenvalues --- 0.02498 0.02524 0.03262 0.04665 0.04687 Eigenvalues --- 0.04939 0.05143 0.05473 0.05555 0.05595 Eigenvalues --- 0.05794 0.05972 0.06754 0.06916 0.07293 Eigenvalues --- 0.07460 0.08556 0.08619 0.09841 0.12786 Eigenvalues --- 0.15131 0.15606 0.15757 0.15844 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16018 0.16083 0.16198 0.16894 0.18335 Eigenvalues --- 0.19037 0.19407 0.20901 0.22025 0.22120 Eigenvalues --- 0.22381 0.22962 0.23289 0.23394 0.23999 Eigenvalues --- 0.24368 0.24549 0.24824 0.24955 0.25008 Eigenvalues --- 0.25164 0.25304 0.25819 0.26092 0.26988 Eigenvalues --- 0.27830 0.29574 0.29844 0.30718 0.31516 Eigenvalues --- 0.32955 0.33704 0.34459 0.34507 0.34558 Eigenvalues --- 0.34669 0.34712 0.34836 0.35337 0.35420 Eigenvalues --- 0.35426 0.35471 0.35494 0.35495 0.35663 Eigenvalues --- 0.35797 0.35973 0.36058 0.36662 0.37026 Eigenvalues --- 0.40206 0.40451 0.41110 0.42014 0.42455 Eigenvalues --- 0.43034 0.44558 0.45519 0.46043 0.46734 Eigenvalues --- 0.46848 0.46976 0.47585 0.47755 0.48073 Eigenvalues --- 0.48281 0.49167 0.49375 0.51079 0.51649 Eigenvalues --- 0.52552 0.53985 0.54396 0.56540 0.59651 Eigenvalues --- 0.63450 0.68421 1.26534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.83993834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72857105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 -0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 -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 0.000189 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.398793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976757 6.695602 2 9 0 -1.994332 10.815299 2.800159 3 9 0 2.387432 9.359496 -0.035675 4 8 0 1.081008 8.426312 4.480076 5 7 0 1.111721 11.204396 5.090341 6 7 0 2.122923 10.931878 5.939923 7 7 0 2.690444 12.624080 4.552349 8 7 0 -0.489788 7.380853 6.490494 9 7 0 3.765620 4.212180 11.970146 10 6 0 3.042700 11.807998 5.577971 11 6 0 1.467072 12.210274 4.272040 12 6 0 -0.110323 10.433979 5.116346 13 6 0 -0.055212 9.193693 4.184461 14 6 0 -1.352948 8.342996 4.379188 15 6 0 -1.366350 7.119121 3.456263 16 6 0 -1.476124 7.894304 5.808613 17 6 0 -2.183972 7.277377 8.050635 18 6 0 -0.864728 7.031736 7.769228 19 6 0 2.980441 4.692231 11.259921 20 6 0 0.122832 6.437035 8.679358 21 6 0 -0.115422 6.360067 10.059237 22 6 0 0.815442 5.786391 10.908632 23 6 0 2.015156 5.281923 10.387159 24 6 0 2.268666 5.359987 9.011459 25 6 0 1.328009 5.933029 8.170799 26 6 0 0.069226 9.646552 2.735065 27 6 0 1.185625 9.289125 1.978592 28 6 0 1.300300 9.719485 0.666063 29 6 0 0.336647 10.505354 0.054531 30 6 0 -0.781842 10.868899 0.796895 31 6 0 -0.894627 10.438573 2.108512 32 1 0 4.000349 11.863026 6.078373 33 1 0 0.811856 12.606940 3.508981 34 1 0 0.897433 7.979334 5.329613 35 1 0 -2.211483 8.977556 4.142631 36 1 0 -2.733964 7.070053 8.957441 37 1 0 -1.029316 6.766683 10.479630 38 1 0 0.623701 5.733825 11.974871 39 1 0 3.197029 4.969357 8.608658 40 1 0 1.518845 5.987141 7.104865 41 1 0 1.958419 8.674986 2.423761 42 1 0 0.460285 10.822962 -0.974650 43 1 0 -1.568520 11.481838 0.371001 44 1 0 -0.941631 11.084355 4.839492 45 1 0 -0.251107 10.109712 6.148895 46 1 0 -0.485590 6.498870 3.638251 47 1 0 -2.260925 6.517506 3.635837 48 1 0 -1.365839 7.427486 2.407929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916606 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441516 3.878647 5.595278 2.844489 0.000000 6 N 5.931750 5.179141 6.184669 3.081332 1.348549 7 N 7.626896 5.318740 5.639086 4.496306 2.190275 8 N 2.553697 5.260954 7.401642 2.757202 4.375470 9 N 9.342771 12.683331 13.135221 9.003733 10.161987 10 C 7.212071 5.837242 6.159348 4.060716 2.081057 11 C 6.590535 4.011697 5.246943 3.809290 1.344500 12 C 4.083909 3.009920 5.825514 2.419677 1.444857 13 C 4.031217 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712537 3.806122 5.594979 2.957448 5.049804 16 C 1.734592 4.225109 7.157482 2.930352 4.262577 17 C 1.713029 6.334062 9.519525 4.972829 5.920001 18 C 2.540625 6.346889 8.769922 4.068077 5.337966 19 C 8.183119 11.567536 12.236237 7.969786 9.163193 20 C 3.979654 7.629978 9.466836 4.744395 6.048692 21 C 4.695207 8.722018 10.824422 6.068595 7.047221 22 C 6.069208 9.946461 11.619643 6.954570 7.955820 23 C 6.759193 10.210623 11.198244 6.756733 7.996759 24 C 6.292590 9.301281 9.892462 5.598777 7.132376 25 C 4.977817 7.982374 8.955963 4.460819 6.109281 26 C 5.260946 2.372442 3.624015 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648172 3.654683 28 C 7.588211 4.075509 1.343088 4.033247 4.670627 29 C 7.835509 3.614970 2.350925 4.945901 5.142838 30 C 6.922660 2.342237 3.607737 4.796067 4.704446 31 C 5.602348 1.352646 4.066185 3.684650 3.674673 32 H 7.999573 6.912353 6.800791 4.784152 3.123167 33 H 6.771558 3.403983 5.058945 4.300362 2.134888 34 H 4.096395 4.775264 5.736834 0.977344 3.241017 35 H 2.843640 2.286194 6.225283 3.355329 4.111041 36 H 2.447687 7.244724 10.599357 6.036575 6.843723 37 H 4.419059 8.734805 11.356430 6.572860 7.302176 38 H 6.765842 10.809756 12.669233 7.976877 8.806933 39 H 7.118192 9.739811 9.728991 5.785609 7.456726 40 H 4.922036 7.360979 7.944466 3.609816 5.607477 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595632 5.990265 6.111790 43 H 7.364437 2.554682 4.507690 5.765478 5.434413 44 H 4.146602 2.310725 6.150208 3.359381 2.072098 45 H 3.494408 3.840667 6.765621 2.719067 2.043568 46 H 4.204347 4.648684 5.471305 2.622580 5.177059 47 H 3.462165 4.386394 6.569942 3.940151 5.954600 48 H 4.608855 3.467870 4.877592 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442878 6.431307 0.000000 9 N 9.176949 11.266756 7.627292 0.000000 10 C 1.320828 1.357194 5.736792 9.953842 0.000000 11 C 2.201424 1.321532 5.663404 11.336387 2.085638 12 C 2.431783 3.599852 3.369548 10.035353 3.470243 13 C 3.293510 4.409255 2.965305 10.001556 4.286435 14 C 4.606505 5.891239 2.475556 10.044204 5.724076 15 C 5.734170 6.925573 3.169136 10.357298 6.776942 16 C 4.711395 6.427229 1.304398 8.888105 5.982472 17 C 6.029911 8.036490 2.305430 7.756008 7.345659 18 C 5.242473 7.366267 1.377543 6.858406 6.548457 19 C 8.244447 10.391816 6.482176 1.162487 9.106183 20 C 5.631029 7.867933 2.461142 5.389728 6.855033 21 C 6.548312 8.799805 3.730694 4.829853 7.728870 22 C 7.271425 9.522183 4.875027 3.508347 8.344842 23 C 7.191072 9.402569 5.085691 2.591201 8.171524 24 C 6.364082 8.533968 4.248321 3.508869 7.346075 25 C 5.531473 7.727845 2.867753 4.830974 6.646668 26 C 4.017567 4.363368 4.421440 11.335010 4.647097 27 C 4.389682 4.473324 5.177429 11.500561 4.769589 28 C 5.473591 5.047018 6.526684 12.813684 5.614685 29 C 6.165269 5.500884 7.201883 13.904812 6.287130 30 C 5.906976 5.407482 6.683474 13.777985 6.194168 31 C 4.901905 4.858139 5.358667 12.559368 5.423562 32 H 2.100222 2.150303 6.357755 9.659376 1.081906 33 H 3.230202 2.148954 6.155946 12.279578 3.145742 34 H 3.254508 5.039117 1.905310 8.155650 4.395740 35 H 5.082982 6.123226 3.320565 10.940958 6.138245 36 H 6.899888 8.926156 3.349440 7.712874 8.199926 37 H 6.920579 9.125700 4.072039 5.633696 8.125420 38 H 8.104815 10.336387 5.833606 3.491000 9.146992 39 H 6.620234 8.677849 4.888205 3.492309 7.481704 40 H 5.115899 7.206729 2.520811 5.645303 6.207730 41 H 4.181389 4.545557 4.920042 10.691870 4.576076 42 H 7.112493 6.226183 8.275212 14.906222 7.111682 43 H 6.703887 6.076772 7.445128 14.691533 6.962921 44 H 3.259706 3.955398 4.079939 10.965001 4.116297 45 H 2.521041 4.186136 2.760494 9.208797 3.749573 46 H 5.635033 6.959955 2.985498 9.629237 6.663197 47 H 6.634276 7.914942 3.468625 10.540137 7.738840 48 H 6.076775 6.932283 4.175760 11.318395 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380056 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883333 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965569 2.518982 1.503247 2.479215 17 C 7.207036 4.782699 4.811567 3.912245 4.669240 18 C 6.669698 4.379746 4.263793 3.667442 4.342917 19 C 10.375053 8.959018 8.918547 8.913519 9.256428 20 C 7.386590 5.359569 5.275885 4.929713 5.473904 21 C 8.379788 6.405385 6.522733 6.142185 6.763154 22 C 9.259333 7.483830 7.588295 7.339740 7.878718 23 C 9.257274 7.670908 7.619832 7.537241 7.927623 24 C 8.368457 6.824726 6.587687 6.593357 6.867903 25 C 7.390769 5.626459 5.332553 5.231805 5.558168 26 C 3.299839 2.514513 1.523586 2.534754 2.994815 27 C 3.724544 3.582690 2.532715 3.619720 3.661285 28 C 4.385762 4.722856 3.806967 4.766733 4.653830 29 C 4.687429 5.082012 4.350900 5.121834 5.092991 30 C 4.351268 4.392920 3.848364 4.420313 4.634083 31 C 3.660246 3.108411 2.562013 3.123695 3.613547 32 H 3.130640 4.457050 5.211508 6.628396 7.627684 33 H 1.081162 2.855834 3.585851 4.860540 5.904533 34 H 4.398159 2.662018 1.921868 2.469772 3.061719 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125487 5.740514 5.870851 4.948534 5.668838 37 H 8.625475 6.561893 6.816774 6.309112 7.040276 38 H 10.098974 8.346833 8.551146 8.270993 8.856977 39 H 8.615676 7.279898 6.927886 7.069097 7.210623 40 H 6.837759 5.136415 4.613934 4.607229 4.787277 41 H 4.019430 3.824103 2.724671 3.859930 3.813249 42 H 5.519603 6.130019 5.434766 6.172652 6.057064 43 H 4.996353 5.073721 4.697679 5.095524 5.347244 44 H 2.718739 1.091196 2.188471 2.810003 4.220994 45 H 3.299558 1.091388 2.176342 2.732619 4.175844 46 H 6.069161 4.220269 2.783100 2.168432 1.092506 47 H 6.834495 4.706990 3.511144 2.170116 1.092910 48 H 5.863049 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749116 10.280740 6.755626 27 C 4.868212 7.229870 6.544557 10.511701 7.359633 28 C 6.122551 8.522672 7.897233 11.845926 8.739210 29 C 6.573673 8.983932 8.545518 12.897395 9.538584 30 C 5.869204 8.214726 7.958902 12.719312 9.088073 31 C 4.527934 6.853057 6.606901 11.479760 7.760383 32 H 6.768699 7.947567 7.061822 8.905557 7.158327 33 H 5.721197 7.616156 7.214120 11.288154 8.079311 34 H 2.422900 4.170343 3.155135 7.093131 3.768220 35 H 2.118887 4.261907 4.330378 9.796729 5.699576 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746003 6.892771 42 H 7.638021 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776847 8.662130 13.614712 9.866079 44 H 3.376582 5.133024 5.001299 9.872376 6.121702 45 H 2.554309 3.921059 3.532131 8.118780 4.475671 46 H 2.763849 4.791628 4.182423 8.565463 5.078066 47 H 2.689319 4.480375 4.393031 9.430281 5.579057 48 H 3.434345 5.703683 5.399190 10.233744 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029855 9.069999 9.021706 7.912350 6.702387 27 C 8.693039 9.599573 9.351459 8.128488 7.044649 28 C 10.075796 10.982465 10.709934 9.465124 8.405895 29 C 10.838907 11.845226 11.698925 10.508761 9.368179 30 C 10.323016 11.429367 11.445989 10.350496 9.120786 31 C 8.969693 10.099963 10.178108 9.135050 7.873460 32 H 7.941625 8.390503 8.112802 7.341065 6.832607 33 H 9.098852 10.063535 10.119937 9.215089 8.157208 34 H 5.100710 5.995096 5.839872 4.721996 3.527761 35 H 6.800805 8.069981 8.397399 7.540824 6.166303 36 H 2.928276 4.248909 5.272157 5.287111 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243795 9.035674 8.656316 7.381275 6.398765 42 H 11.916188 12.911452 12.736226 11.525481 10.406904 43 H 11.054680 12.213234 12.312803 11.263151 10.000801 44 H 7.088530 8.245617 8.554965 7.776870 6.541027 45 H 5.419319 6.517955 6.812223 6.091257 4.901672 46 H 6.433144 7.420158 7.299483 6.144456 4.914601 47 H 6.774071 7.930455 8.086525 7.124209 5.812740 48 H 7.825946 8.928221 8.927636 7.816059 6.534592 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616421 5.599629 6.417019 7.180018 7.193861 33 H 3.148704 3.672831 4.081440 4.071328 3.593893 34 H 3.193309 3.609425 4.993909 5.875521 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335390 9.139821 10.509626 11.159132 10.518782 38 H 10.049422 10.624571 12.009680 12.843068 12.381102 39 H 8.133781 8.164797 9.447015 10.583106 10.566912 40 H 5.881142 6.106783 7.445557 8.456893 8.301518 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486535 5.711444 6.135411 5.431570 46 H 3.321366 3.651431 4.732406 5.437926 5.220941 47 H 4.003988 4.723033 5.635117 5.956179 5.402027 48 H 2.662833 3.187475 3.923729 4.232046 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461397 0.000000 33 H 3.094384 4.161930 0.000000 34 H 4.431121 5.027106 4.973606 0.000000 35 H 2.829545 7.117576 4.765975 3.474296 0.000000 36 H 7.850982 8.752862 8.539066 5.212962 5.205184 37 H 9.142021 8.404839 9.278387 5.630769 6.814913 38 H 11.035625 9.150822 10.906255 7.019736 8.938906 39 H 9.428991 7.387174 9.488330 5.010013 8.078555 40 H 7.113623 6.460462 7.566501 2.739800 5.624300 41 H 3.368901 5.262059 4.237047 3.170741 4.520414 42 H 3.389606 7.959832 4.838299 6.929723 6.060564 43 H 2.135762 7.983213 4.096214 6.552579 4.572748 44 H 2.806688 5.154058 2.676422 3.641914 2.556706 45 H 4.104506 4.599344 3.786183 2.555167 3.024888 46 H 4.246019 7.406215 6.245686 2.639172 3.062187 47 H 4.424281 8.587440 6.821970 3.870536 2.512196 48 H 3.062407 7.870333 5.725505 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305411 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305557 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801432 10.082440 7.315653 5.415761 42 H 11.087560 12.242257 13.914601 11.558298 9.475456 43 H 9.723634 11.167266 13.133746 11.531776 9.223255 44 H 6.023668 7.103601 9.054947 8.290254 6.096511 45 H 4.826182 5.526004 7.338642 6.660580 4.587178 46 H 5.803035 6.868175 8.444824 6.372286 4.036958 47 H 5.371084 6.958194 8.858596 7.544201 5.157723 48 H 6.700420 8.105693 9.917315 8.081534 5.697122 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490508 6.393068 6.056206 4.762104 4.404145 47 H 4.891494 6.870118 5.981904 4.903615 4.822735 48 H 3.550661 5.128921 4.541797 4.411932 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561462994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000052 -0.000000 0.000006 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3587 1031. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3428. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1279 220. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000123 0.000000606 0.000000314 2 9 0.000000299 0.000001095 0.000000674 3 9 -0.000000404 0.000000481 -0.000000014 4 8 -0.000000047 0.000000025 -0.000000247 5 7 0.000000636 -0.000000269 0.000000461 6 7 0.000000720 -0.000000496 0.000000270 7 7 0.000000998 -0.000000455 0.000000527 8 7 -0.000000029 -0.000000147 0.000000197 9 7 -0.000000433 -0.000002062 -0.000001124 10 6 0.000000798 -0.000000775 0.000000271 11 6 0.000000858 0.000000002 0.000000591 12 6 0.000000540 0.000000163 0.000000334 13 6 0.000000097 0.000000378 0.000000252 14 6 -0.000000094 0.000000650 0.000000027 15 6 -0.000000572 0.000000784 -0.000000048 16 6 -0.000000290 0.000000411 -0.000000001 17 6 0.000000142 0.000000146 -0.000000101 18 6 -0.000000235 -0.000000096 -0.000000032 19 6 -0.000000271 -0.000001823 -0.000000855 20 6 -0.000000266 -0.000000482 -0.000000358 21 6 -0.000000097 -0.000000680 -0.000000580 22 6 -0.000000197 -0.000001060 -0.000000518 23 6 -0.000000412 -0.000001275 -0.000000790 24 6 -0.000000472 -0.000001153 -0.000000921 25 6 -0.000000518 -0.000000722 -0.000000496 26 6 -0.000000044 0.000000551 0.000000328 27 6 0.000000035 0.000000345 -0.000000101 28 6 -0.000000233 0.000000667 0.000000042 29 6 -0.000000038 0.000000970 0.000000442 30 6 0.000000237 0.000001099 0.000000460 31 6 -0.000000037 0.000001062 0.000000336 32 1 0.000000926 -0.000001062 0.000000210 33 1 0.000000806 0.000000257 0.000000652 34 1 -0.000000209 -0.000000201 -0.000000010 35 1 -0.000000056 0.000000951 0.000000333 36 1 0.000000049 0.000000187 -0.000000019 37 1 0.000000108 -0.000000535 -0.000000171 38 1 -0.000000017 -0.000001241 -0.000000498 39 1 -0.000000583 -0.000001340 -0.000000913 40 1 -0.000000489 -0.000000628 -0.000000581 41 1 -0.000000268 0.000000109 -0.000000110 42 1 -0.000000069 0.000001118 0.000000445 43 1 0.000000255 0.000001397 0.000000760 44 1 0.000000539 0.000000457 0.000000548 45 1 0.000000472 0.000000017 0.000000397 46 1 -0.000000683 0.000000542 -0.000000266 47 1 -0.000000731 0.000001000 -0.000000084 48 1 -0.000000597 0.000001033 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000059 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 103 DE= 5.41D-11 DEPred=-1.40D-11 R=-3.87D+00 Trust test=-3.87D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00177 0.00291 0.00323 0.00407 0.00600 Eigenvalues --- 0.00809 0.00960 0.01146 0.01409 0.01636 Eigenvalues --- 0.01807 0.01927 0.02052 0.02079 0.02080 Eigenvalues --- 0.02139 0.02151 0.02181 0.02188 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02253 0.02262 0.02275 0.02298 0.02419 Eigenvalues --- 0.02498 0.02531 0.03244 0.04661 0.04687 Eigenvalues --- 0.04966 0.05151 0.05479 0.05553 0.05596 Eigenvalues --- 0.05824 0.05991 0.06752 0.06919 0.07298 Eigenvalues --- 0.07455 0.08579 0.08619 0.09841 0.12781 Eigenvalues --- 0.15093 0.15597 0.15779 0.15858 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16084 0.16198 0.16885 0.18418 Eigenvalues --- 0.19035 0.19397 0.20885 0.22030 0.22180 Eigenvalues --- 0.22424 0.22966 0.23286 0.23395 0.23999 Eigenvalues --- 0.24374 0.24575 0.24824 0.24959 0.25008 Eigenvalues --- 0.25169 0.25289 0.25819 0.26125 0.26978 Eigenvalues --- 0.27827 0.29575 0.29833 0.30698 0.31500 Eigenvalues --- 0.32942 0.33721 0.34455 0.34508 0.34546 Eigenvalues --- 0.34656 0.34717 0.34805 0.35337 0.35420 Eigenvalues --- 0.35427 0.35469 0.35494 0.35497 0.35665 Eigenvalues --- 0.35796 0.35974 0.36089 0.36601 0.37031 Eigenvalues --- 0.40209 0.40481 0.41153 0.42032 0.42452 Eigenvalues --- 0.43003 0.44658 0.45514 0.45995 0.46737 Eigenvalues --- 0.46859 0.46969 0.47582 0.47775 0.48072 Eigenvalues --- 0.48276 0.49194 0.49469 0.51078 0.51750 Eigenvalues --- 0.52541 0.53999 0.54398 0.56534 0.59634 Eigenvalues --- 0.63385 0.68258 1.26557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.26511260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76918997D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 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R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 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0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.167830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976736 6.695589 2 9 0 -1.994331 10.815298 2.800163 3 9 0 2.387440 9.359516 -0.035671 4 8 0 1.081008 8.426303 4.480072 5 7 0 1.111715 11.204388 5.090349 6 7 0 2.122924 10.931862 5.939919 7 7 0 2.690425 12.624092 4.552370 8 7 0 -0.489788 7.380841 6.490486 9 7 0 3.765623 4.212200 11.970152 10 6 0 3.042694 11.807994 5.577976 11 6 0 1.467053 12.210283 4.272064 12 6 0 -0.110326 10.433966 5.116351 13 6 0 -0.055212 9.193685 4.184460 14 6 0 -1.352947 8.342985 4.379180 15 6 0 -1.366345 7.119114 3.456250 16 6 0 -1.476126 7.894288 5.808602 17 6 0 -2.183974 7.277362 8.050625 18 6 0 -0.864729 7.031727 7.769220 19 6 0 2.980443 4.692247 11.259924 20 6 0 0.122833 6.437033 8.679353 21 6 0 -0.115394 6.360130 10.059240 22 6 0 0.815470 5.786459 10.908639 23 6 0 2.015157 5.281933 10.387160 24 6 0 2.268640 5.359934 9.011451 25 6 0 1.327983 5.932971 8.170788 26 6 0 0.069229 9.646553 2.735067 27 6 0 1.185629 9.289131 1.978594 28 6 0 1.300307 9.719499 0.666068 29 6 0 0.336654 10.505372 0.054538 30 6 0 -0.781836 10.868911 0.796902 31 6 0 -0.894624 10.438577 2.108516 32 1 0 4.000346 11.863019 6.078371 33 1 0 0.811829 12.606957 3.509016 34 1 0 0.897434 7.979322 5.329608 35 1 0 -2.211483 8.977545 4.142623 36 1 0 -2.733965 7.070035 8.957431 37 1 0 -1.029266 6.766795 10.479635 38 1 0 0.623752 5.733944 11.974884 39 1 0 3.196983 4.969259 8.608646 40 1 0 1.518798 5.987037 7.104848 41 1 0 1.958423 8.674990 2.423761 42 1 0 0.460294 10.822986 -0.974641 43 1 0 -1.568514 11.481852 0.371010 44 1 0 -0.941636 11.084341 4.839501 45 1 0 -0.251109 10.109693 6.148899 46 1 0 -0.485585 6.498863 3.638239 47 1 0 -2.260921 6.517498 3.635818 48 1 0 -1.365830 7.427485 2.407918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916606 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441515 3.878642 5.595276 2.844492 0.000000 6 N 5.931756 5.179136 6.184652 3.081326 1.348549 7 N 7.626894 5.318731 5.639093 4.496318 2.190276 8 N 2.553697 5.260953 7.401643 2.757201 4.375466 9 N 9.342769 12.683323 13.135222 9.003728 10.161969 10 C 7.212074 5.837234 6.159337 4.060719 2.081057 11 C 6.590530 4.011690 5.246957 3.809304 1.344501 12 C 4.083907 3.009919 5.825514 2.419677 1.444856 13 C 4.031217 2.882029 4.878889 1.402590 2.495051 14 C 2.845524 3.002831 5.874924 2.437470 3.842908 15 C 3.712539 3.806125 5.594981 2.957447 5.049804 16 C 1.734592 4.225109 7.157483 2.930353 4.262578 17 C 1.713029 6.334059 9.519526 4.972828 5.919994 18 C 2.540625 6.346884 8.769922 4.068075 5.337957 19 C 8.183117 11.567528 12.236238 7.969782 9.163175 20 C 3.979654 7.629971 9.466836 4.744392 6.048678 21 C 4.695208 8.721990 10.824404 6.068572 7.047163 22 C 6.069209 9.946436 11.619627 6.954549 7.955765 23 C 6.759191 10.210614 11.198245 6.756729 7.996742 24 C 6.292587 9.301291 9.892481 5.598793 7.132402 25 C 4.977813 7.982387 8.955983 4.460839 6.109313 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033247 4.670624 29 C 7.835509 3.614970 2.350925 4.945901 5.142833 30 C 6.922660 2.342237 3.607737 4.796067 4.704441 31 C 5.602348 1.352646 4.066185 3.684650 3.674669 32 H 7.999579 6.912345 6.800772 4.784152 3.123167 33 H 6.771549 3.403976 5.058976 4.300381 2.134888 34 H 4.096397 4.775265 5.736834 0.977345 3.241020 35 H 2.843641 2.286195 6.225282 3.355329 4.111040 36 H 2.447689 7.244722 10.599358 6.036573 6.843715 37 H 4.419061 8.734759 11.356397 6.572822 7.302084 38 H 6.765844 10.809719 12.669207 7.976847 8.806854 39 H 7.118188 9.739835 9.729025 5.785640 7.456781 40 H 4.922030 7.361011 7.944505 3.609865 5.607555 41 H 6.555248 4.510750 2.588713 2.249471 3.771666 42 H 8.869205 4.502709 2.595631 5.990264 6.111785 43 H 7.364437 2.554682 4.507690 5.765478 5.434407 44 H 4.146597 2.310724 6.150209 3.359381 2.072097 45 H 3.494407 3.840668 6.765620 2.719066 2.043569 46 H 4.204347 4.648688 5.471309 2.622580 5.177060 47 H 3.462167 4.386396 6.569943 3.940151 5.954600 48 H 4.608857 3.467874 4.877593 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442875 6.431308 0.000000 9 N 9.176929 11.266742 7.627290 0.000000 10 C 1.320828 1.357194 5.736793 9.953826 0.000000 11 C 2.201424 1.321532 5.663403 11.336372 2.085638 12 C 2.431784 3.599852 3.369542 10.035335 3.470243 13 C 3.293505 4.409259 2.965302 10.001549 4.286434 14 C 4.606503 5.891241 2.475556 10.044203 5.724077 15 C 5.734166 6.925579 3.169138 10.357306 6.776942 16 C 4.711397 6.427232 1.304398 8.888104 5.982476 17 C 6.029910 8.036484 2.305430 7.756005 7.345657 18 C 5.242468 7.366261 1.377543 6.858405 6.548453 19 C 8.244428 10.391803 6.482175 1.162487 9.106167 20 C 5.631017 7.867923 2.461142 5.389728 6.855024 21 C 6.548252 8.799742 3.730688 4.829853 7.728808 22 C 7.271367 9.522123 4.875021 3.508347 8.344782 23 C 7.191055 9.402556 5.085690 2.591201 8.171509 24 C 6.364112 8.534008 4.248324 3.508869 7.346114 25 C 5.531512 7.727891 2.867759 4.830974 6.646714 26 C 4.017557 4.363370 4.421439 11.335005 4.647091 27 C 4.389668 4.473332 5.177429 11.500559 4.769582 28 C 5.473576 5.047022 6.526684 12.813683 5.614674 29 C 6.165255 5.500882 7.201883 13.904809 6.287117 30 C 5.906964 5.407476 6.683473 13.777979 6.194156 31 C 4.901896 4.858135 5.358666 12.559361 5.423553 32 H 2.100222 2.150303 6.357756 9.659360 1.081906 33 H 3.230202 2.148954 6.155945 12.279563 3.145742 34 H 3.254505 5.039127 1.905309 8.155645 4.395743 35 H 5.082982 6.123225 3.320565 10.940956 6.138245 36 H 6.899888 8.926148 3.349439 7.712869 8.199924 37 H 6.920485 9.125596 4.072027 5.633698 8.125319 38 H 8.104732 10.336295 5.833599 3.491000 9.146901 39 H 6.620298 8.677928 4.888212 3.492308 7.481782 40 H 5.115987 7.206827 2.520823 5.645304 6.207829 41 H 4.181376 4.545570 4.920042 10.691869 4.576072 42 H 7.112477 6.226180 8.275212 14.906219 7.111667 43 H 6.703876 6.076762 7.445127 14.691527 6.962909 44 H 3.259709 3.955395 4.079930 10.964981 4.116298 45 H 2.521045 4.186135 2.760486 9.208776 3.749576 46 H 5.635028 6.959964 2.985501 9.629246 6.663198 47 H 6.634274 7.914946 3.468630 10.540150 7.738840 48 H 6.076768 6.932287 4.175762 11.318401 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380063 1.552339 0.000000 14 C 4.787470 2.541600 1.563881 0.000000 15 C 5.883340 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207026 4.782690 4.811564 3.912246 4.669244 18 C 6.669689 4.379734 4.263788 3.667442 4.342922 19 C 10.375038 8.959001 8.918540 8.913518 9.256435 20 C 7.386578 5.359554 5.275878 4.929713 5.473910 21 C 8.379728 6.405335 6.522706 6.142177 6.763166 22 C 9.259277 7.483784 7.588271 7.339734 7.878730 23 C 9.257260 7.670890 7.619824 7.537240 7.927629 24 C 8.368489 6.824741 6.587699 6.593362 6.867903 25 C 7.390808 5.626480 5.332570 5.231812 5.558167 26 C 3.299846 2.514513 1.523586 2.534754 2.994816 27 C 3.724558 3.582690 2.532715 3.619720 3.661286 28 C 4.385774 4.722856 3.806967 4.766733 4.653832 29 C 4.687434 5.082011 4.350900 5.121835 5.092994 30 C 4.351268 4.392919 3.848365 4.420314 4.634086 31 C 3.660246 3.108411 2.562013 3.123696 3.613550 32 H 3.130640 4.457050 5.211505 6.628396 7.627681 33 H 1.081162 2.855834 3.585862 4.860545 5.904545 34 H 4.398169 2.662017 1.921868 2.469773 3.061719 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125476 5.740506 5.870848 4.948535 5.668843 37 H 8.625376 6.561815 6.816730 6.309097 7.040291 38 H 10.098889 8.346769 8.551112 8.270983 8.856992 39 H 8.615743 7.279934 6.927912 7.069107 7.210619 40 H 6.837846 5.136472 4.613975 4.607242 4.787266 41 H 4.019448 3.824103 2.724671 3.859930 3.813249 42 H 5.519607 6.130018 5.434767 6.172652 6.057068 43 H 4.996348 5.073720 4.697679 5.095525 5.347247 44 H 2.718734 1.091196 2.188471 2.810000 4.220993 45 H 3.299556 1.091388 2.176342 2.732620 4.175844 46 H 6.069172 4.220269 2.783100 2.168432 1.092506 47 H 6.834500 4.706990 3.511145 2.170116 1.092910 48 H 5.863056 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594644 2.534326 1.468768 4.227241 0.000000 21 C 4.719444 3.025702 2.501346 3.715870 1.402410 22 C 5.975343 4.403147 3.772229 2.451083 2.423367 23 C 6.322708 5.203252 4.267216 1.428715 2.798527 24 C 5.541160 4.942215 3.762450 2.451143 2.423824 25 C 4.158090 3.762402 2.485259 3.716555 1.401822 26 C 3.860722 6.240604 5.749113 10.280735 6.755622 27 C 4.868213 7.229869 6.544555 10.511699 7.359631 28 C 6.122551 8.522671 7.897232 11.845924 8.739209 29 C 6.573674 8.983931 8.545517 12.897392 9.538581 30 C 5.869204 8.214725 7.958899 12.719307 9.088069 31 C 4.527935 6.853055 6.606898 11.479753 7.760378 32 H 6.768703 7.947568 7.061821 8.905542 7.158320 33 H 5.721196 7.616142 7.214110 11.288140 8.079298 34 H 2.422901 4.170342 3.155133 7.093127 3.768216 35 H 2.118887 4.261907 4.330377 9.796727 5.699574 36 H 3.489509 1.080635 2.215254 6.603773 2.939270 37 H 4.825917 2.737539 2.728298 4.581525 2.162658 38 H 6.862915 5.066091 4.646227 2.674004 3.406726 39 H 6.183363 5.881617 4.632053 2.674491 3.407309 40 H 3.779871 4.033603 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264538 9.746002 6.892770 42 H 7.638022 10.050822 9.622081 13.914801 10.608961 43 H 6.515103 8.776845 8.662127 13.614705 9.866074 44 H 3.376577 5.133011 5.001285 9.872356 6.121685 45 H 2.554308 3.921049 3.532116 8.118758 4.475652 46 H 2.763849 4.791632 4.182428 8.565472 5.078073 47 H 2.689320 4.480383 4.393040 9.430293 5.579068 48 H 3.434345 5.703687 5.399194 10.233750 6.521351 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427540 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029830 9.069977 9.021700 7.912364 6.702404 27 C 8.693018 9.599554 9.351457 8.128504 7.044668 28 C 10.075776 10.982447 10.709932 9.465141 8.405914 29 C 10.838885 11.845206 11.698921 10.508776 9.368196 30 C 10.322991 11.429345 11.445984 10.350509 9.120802 31 C 8.969668 10.099940 10.178102 9.135063 7.873476 32 H 7.941563 8.390441 8.112789 7.341109 6.832657 33 H 9.098792 10.063480 10.119923 9.215120 8.157244 34 H 5.100689 5.995078 5.839867 4.722009 3.527780 35 H 6.800794 8.069972 8.397397 7.540829 6.166309 36 H 2.928286 4.248914 5.272152 5.287099 4.290821 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243776 9.035658 8.656315 7.381294 6.398785 42 H 11.916166 12.911432 12.736223 11.525497 10.406921 43 H 11.054655 12.213210 12.312796 11.263163 10.000816 44 H 7.088478 8.245569 8.554945 7.776881 6.541044 45 H 5.419263 6.517904 6.812201 6.091269 4.901691 46 H 6.433160 7.420174 7.299491 6.144455 4.914598 47 H 6.774097 7.930481 8.086537 7.124206 5.812733 48 H 7.825955 8.928231 8.927641 7.816060 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616412 5.599616 6.417002 7.180000 7.193847 33 H 3.148722 3.672859 4.081468 4.071348 3.593903 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039861 4.996959 5.053681 4.100610 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335349 9.139784 10.509590 11.159092 10.518740 38 H 10.049390 10.624542 12.009651 12.843037 12.381068 39 H 8.133809 8.164829 9.447048 10.583137 10.566941 40 H 5.881181 6.106825 7.445596 8.456931 8.301553 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164107 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135410 5.431570 46 H 3.321368 3.651435 4.732410 5.437931 5.220946 47 H 4.003989 4.723034 5.635119 5.956181 5.402030 48 H 2.662834 3.187475 3.923730 4.232049 3.844455 31 32 33 34 35 31 C 0.000000 32 H 6.461386 0.000000 33 H 3.094391 4.161931 0.000000 34 H 4.431122 5.027108 4.973619 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850980 8.752863 8.539050 5.212960 5.205185 37 H 9.141978 8.404738 9.278290 5.630735 6.814894 38 H 11.035591 9.150728 10.906173 7.019710 8.938894 39 H 9.429018 7.387260 9.488394 5.010040 8.078565 40 H 7.113659 6.460565 7.566582 2.739849 5.624314 41 H 3.368901 5.262049 4.237078 3.170741 4.520414 42 H 3.389606 7.959812 4.838317 6.929723 6.060564 43 H 2.135761 7.983198 4.096215 6.552580 4.572748 44 H 2.806688 5.154059 2.676414 3.641912 2.556704 45 H 4.104506 4.599347 3.786178 2.555165 3.024891 46 H 4.246023 7.406213 6.245702 2.639172 3.062188 47 H 4.424283 8.587439 6.821978 3.870537 2.512196 48 H 3.062410 7.870327 5.725518 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305441 0.000000 38 H 4.707911 2.456627 0.000000 39 H 6.301670 4.959124 4.305557 0.000000 40 H 4.763501 4.299982 4.958066 2.472567 0.000000 41 H 8.202635 8.801398 10.082414 7.315687 5.415805 42 H 11.087559 12.242219 13.914570 11.558329 9.475493 43 H 9.723632 11.167222 13.133711 11.531803 9.223289 44 H 6.023657 7.103520 9.054882 8.290286 6.096560 45 H 4.826173 5.525918 7.338574 6.660612 4.587233 46 H 5.803038 6.868194 8.444844 6.372279 4.036941 47 H 5.371092 6.958229 8.858630 7.544188 5.157696 48 H 6.700424 8.105703 9.917327 8.081533 5.697115 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477847 5.986481 4.529724 0.000000 45 H 4.562572 7.194421 6.082958 1.772368 0.000000 46 H 3.490510 6.393073 6.056211 4.762102 4.404144 47 H 4.891494 6.870121 5.981906 4.903612 4.822736 48 H 3.550659 5.128924 4.541802 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564122127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000054 0.000004 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2594. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3250 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2449 1405. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000133 0.000000594 0.000000252 2 9 0.000000388 0.000001047 0.000000600 3 9 -0.000000253 0.000000438 -0.000000140 4 8 -0.000000131 -0.000000055 -0.000000113 5 7 0.000000602 0.000000023 0.000000326 6 7 0.000000651 -0.000000533 0.000000381 7 7 0.000000974 -0.000000450 0.000000438 8 7 -0.000000343 0.000000204 -0.000000502 9 7 -0.000000523 -0.000002029 -0.000001205 10 6 0.000000889 -0.000000737 0.000000287 11 6 0.000000774 -0.000000166 0.000000565 12 6 0.000000478 0.000000102 0.000000369 13 6 0.000000015 0.000000457 0.000000043 14 6 -0.000000256 0.000000450 0.000000220 15 6 -0.000000569 0.000000868 -0.000000077 16 6 -0.000000017 0.000000453 0.000000157 17 6 -0.000000297 0.000000293 0.000000087 18 6 -0.000000053 -0.000000156 -0.000000171 19 6 -0.000000323 -0.000001757 -0.000000897 20 6 -0.000000129 -0.000000572 -0.000000372 21 6 -0.000000081 -0.000000740 -0.000000217 22 6 -0.000000136 -0.000001146 -0.000000551 23 6 -0.000000358 -0.000001328 -0.000000755 24 6 -0.000000438 -0.000001108 -0.000000730 25 6 -0.000000330 -0.000000738 -0.000000627 26 6 0.000000089 0.000000548 0.000000124 27 6 -0.000000327 0.000000456 0.000000197 28 6 -0.000000231 0.000000594 0.000000241 29 6 0.000000006 0.000000978 0.000000256 30 6 0.000000027 0.000001153 0.000000646 31 6 0.000000237 0.000000830 0.000000613 32 1 0.000000927 -0.000001056 0.000000240 33 1 0.000000903 0.000000229 0.000000740 34 1 -0.000000128 -0.000000127 -0.000000116 35 1 0.000000029 0.000000866 0.000000366 36 1 -0.000000086 0.000000124 0.000000132 37 1 0.000000021 -0.000000589 -0.000000168 38 1 -0.000000073 -0.000001279 -0.000000556 39 1 -0.000000591 -0.000001290 -0.000000943 40 1 -0.000000470 -0.000000591 -0.000000571 41 1 -0.000000300 0.000000156 -0.000000158 42 1 -0.000000069 0.000001146 0.000000362 43 1 0.000000221 0.000001434 0.000000694 44 1 0.000000663 0.000000435 0.000000650 45 1 0.000000498 0.000000069 0.000000315 46 1 -0.000000733 0.000000554 -0.000000299 47 1 -0.000000684 0.000000992 -0.000000121 48 1 -0.000000597 0.000000954 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000607 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 0.000000059 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 104 DE= -4.55D-13 DEPred=-2.17D-11 R= 2.10D-02 Trust test= 2.10D-02 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 Eigenvalues --- 0.00172 0.00299 0.00323 0.00412 0.00614 Eigenvalues --- 0.00808 0.00958 0.01134 0.01415 0.01637 Eigenvalues --- 0.01807 0.01926 0.02049 0.02071 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02188 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02252 0.02262 0.02275 0.02298 0.02420 Eigenvalues --- 0.02499 0.02528 0.03241 0.04664 0.04689 Eigenvalues --- 0.04926 0.05148 0.05480 0.05556 0.05595 Eigenvalues --- 0.05793 0.05971 0.06753 0.06917 0.07284 Eigenvalues --- 0.07458 0.08553 0.08616 0.09844 0.12789 Eigenvalues --- 0.15137 0.15600 0.15770 0.15854 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16018 0.16083 0.16203 0.16906 0.18352 Eigenvalues --- 0.19010 0.19383 0.20904 0.22026 0.22099 Eigenvalues --- 0.22385 0.22968 0.23288 0.23394 0.24011 Eigenvalues --- 0.24364 0.24554 0.24826 0.24956 0.25008 Eigenvalues --- 0.25164 0.25294 0.25823 0.26110 0.27005 Eigenvalues --- 0.27831 0.29584 0.29854 0.30713 0.31520 Eigenvalues --- 0.32992 0.33743 0.34450 0.34507 0.34550 Eigenvalues --- 0.34648 0.34688 0.34802 0.35337 0.35420 Eigenvalues --- 0.35426 0.35474 0.35494 0.35495 0.35663 Eigenvalues --- 0.35797 0.35976 0.36062 0.36612 0.37035 Eigenvalues --- 0.40237 0.40483 0.41148 0.42032 0.42454 Eigenvalues --- 0.43046 0.44577 0.45521 0.46021 0.46737 Eigenvalues --- 0.46892 0.46983 0.47591 0.47751 0.48072 Eigenvalues --- 0.48284 0.49196 0.49392 0.51065 0.51694 Eigenvalues --- 0.52546 0.53987 0.54392 0.56556 0.59641 Eigenvalues --- 0.63498 0.68020 1.26566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-6.02387348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71831252D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 -0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 -0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 -0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11755 D3 0.00668 0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 -0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 -3.13400 0.00000 0.00000 -0.00000 -0.00000 -3.13400 D12 -3.10857 0.00000 0.00000 0.00000 0.00000 -3.10857 D13 0.04390 0.00000 0.00000 0.00000 0.00000 0.04390 D14 -1.56028 -0.00000 0.00000 -0.00001 -0.00001 -1.56030 D15 2.57735 -0.00000 0.00000 -0.00002 -0.00002 2.57733 D16 0.53726 -0.00000 0.00000 -0.00002 -0.00002 0.53724 D17 1.54142 -0.00000 0.00000 -0.00002 -0.00002 1.54140 D18 -0.60414 -0.00000 0.00000 -0.00002 -0.00002 -0.60416 D19 -2.64423 -0.00000 0.00000 -0.00002 -0.00002 -2.64425 D20 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D23 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D24 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D25 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13275 D26 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01365 -0.00000 0.00000 -0.00000 -0.00000 0.01365 D29 3.14150 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0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.665677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976756 6.695602 2 9 0 -1.994332 10.815300 2.800160 3 9 0 2.387430 9.359494 -0.035676 4 8 0 1.081007 8.426312 4.480076 5 7 0 1.111723 11.204394 5.090341 6 7 0 2.122923 10.931877 5.939925 7 7 0 2.690449 12.624076 4.552348 8 7 0 -0.489788 7.380854 6.490494 9 7 0 3.765622 4.212184 11.970147 10 6 0 3.042702 11.807996 5.577973 11 6 0 1.467076 12.210270 4.272039 12 6 0 -0.110323 10.433980 5.116346 13 6 0 -0.055213 9.193694 4.184461 14 6 0 -1.352949 8.342996 4.379188 15 6 0 -1.366352 7.119122 3.456263 16 6 0 -1.476125 7.894304 5.808613 17 6 0 -2.183973 7.277376 8.050634 18 6 0 -0.864729 7.031736 7.769228 19 6 0 2.980443 4.692234 11.259921 20 6 0 0.122832 6.437035 8.679358 21 6 0 -0.115425 6.360062 10.059236 22 6 0 0.815440 5.786386 10.908632 23 6 0 2.015157 5.281925 10.387160 24 6 0 2.268669 5.359995 9.011460 25 6 0 1.328012 5.933035 8.170800 26 6 0 0.069226 9.646552 2.735065 27 6 0 1.185624 9.289124 1.978592 28 6 0 1.300299 9.719484 0.666063 29 6 0 0.336646 10.505354 0.054531 30 6 0 -0.781842 10.868899 0.796895 31 6 0 -0.894627 10.438574 2.108512 32 1 0 4.000350 11.863023 6.078376 33 1 0 0.811862 12.606935 3.508978 34 1 0 0.897433 7.979333 5.329613 35 1 0 -2.211484 8.977557 4.142632 36 1 0 -2.733965 7.070052 8.957440 37 1 0 -1.029322 6.766672 10.479629 38 1 0 0.623697 5.733816 11.974870 39 1 0 3.197035 4.969370 8.608659 40 1 0 1.518850 5.987152 7.104866 41 1 0 1.958417 8.674984 2.423761 42 1 0 0.460284 10.822961 -0.974650 43 1 0 -1.568519 11.481839 0.371001 44 1 0 -0.941630 11.084357 4.839492 45 1 0 -0.251107 10.109713 6.148895 46 1 0 -0.485592 6.498871 3.638251 47 1 0 -2.260927 6.517508 3.635837 48 1 0 -1.365841 7.427488 2.407929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916608 0.000000 3 F 8.710064 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441517 3.878647 5.595278 2.844488 0.000000 6 N 5.931750 5.179141 6.184672 3.081332 1.348549 7 N 7.626898 5.318741 5.639085 4.496304 2.190275 8 N 2.553697 5.260955 7.401642 2.757202 4.375469 9 N 9.342771 12.683331 13.135220 9.003732 10.161984 10 C 7.212071 5.837243 6.159350 4.060716 2.081057 11 C 6.590537 4.011698 5.246940 3.809288 1.344500 12 C 4.083911 3.009919 5.825514 2.419677 1.444857 13 C 4.031218 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712536 3.806122 5.594979 2.957449 5.049804 16 C 1.734592 4.225109 7.157482 2.930352 4.262577 17 C 1.713029 6.334063 9.519525 4.972830 5.920002 18 C 2.540625 6.346890 8.769922 4.068077 5.337966 19 C 8.183119 11.567536 12.236237 7.969786 9.163190 20 C 3.979654 7.629978 9.466836 4.744395 6.048691 21 C 4.695207 8.722020 10.824423 6.068597 7.047224 22 C 6.069208 9.946463 11.619644 6.954571 7.955822 23 C 6.759193 10.210622 11.198243 6.756733 7.996757 24 C 6.292591 9.301279 9.892460 5.598775 7.132370 25 C 4.977817 7.982372 8.955961 4.460817 6.109275 26 C 5.260947 2.372442 3.624014 2.357488 3.010149 27 C 6.418413 3.621644 2.346607 2.648171 3.654683 28 C 7.588211 4.075509 1.343088 4.033246 4.670627 29 C 7.835509 3.614970 2.350925 4.945901 5.142838 30 C 6.922661 2.342237 3.607737 4.796067 4.704447 31 C 5.602349 1.352646 4.066185 3.684650 3.674674 32 H 7.999574 6.912354 6.800794 4.784152 3.123167 33 H 6.771562 3.403984 5.058939 4.300359 2.134888 34 H 4.096396 4.775264 5.736833 0.977344 3.241017 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244725 10.599357 6.036575 6.843724 37 H 4.419059 8.734809 11.356432 6.572863 7.302183 38 H 6.765841 10.809758 12.669235 7.976879 8.806937 39 H 7.118193 9.739808 9.728987 5.785605 7.456716 40 H 4.922037 7.360976 7.944461 3.609810 5.607466 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595632 5.990264 6.111791 43 H 7.364438 2.554682 4.507690 5.765478 5.434413 44 H 4.146605 2.310726 6.150208 3.359381 2.072098 45 H 3.494409 3.840666 6.765621 2.719067 2.043568 46 H 4.204346 4.648684 5.471303 2.622581 5.177059 47 H 3.462164 4.386394 6.569941 3.940152 5.954600 48 H 4.608854 3.467869 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442877 6.431306 0.000000 9 N 9.176945 11.266751 7.627292 0.000000 10 C 1.320828 1.357194 5.736791 9.953836 0.000000 11 C 2.201424 1.321532 5.663403 11.336383 2.085638 12 C 2.431783 3.599852 3.369548 10.035352 3.470243 13 C 3.293510 4.409254 2.965304 10.001556 4.286435 14 C 4.606505 5.891238 2.475556 10.044204 5.724076 15 C 5.734171 6.925572 3.169136 10.357300 6.776942 16 C 4.711394 6.427229 1.304398 8.888106 5.982472 17 C 6.029911 8.036491 2.305430 7.756008 7.345659 18 C 5.242472 7.366266 1.377543 6.858406 6.548456 19 C 8.244443 10.391811 6.482176 1.162487 9.106177 20 C 5.631027 7.867931 2.461142 5.389729 6.855031 21 C 6.548314 8.799807 3.730695 4.829853 7.728872 22 C 7.271426 9.522185 4.875027 3.508347 8.344843 23 C 7.191069 9.402565 5.085691 2.591201 8.171519 24 C 6.364074 8.533959 4.248320 3.508870 7.346065 25 C 5.531465 7.727836 2.867752 4.830974 6.646659 26 C 4.017569 4.363367 4.421440 11.335009 4.647098 27 C 4.389684 4.473323 5.177428 11.500560 4.769591 28 C 5.473594 5.047017 6.526683 12.813683 5.614687 29 C 6.165271 5.500884 7.201883 13.904811 6.287132 30 C 5.906977 5.407483 6.683474 13.777984 6.194170 31 C 4.901906 4.858140 5.358667 12.559367 5.423563 32 H 2.100222 2.150303 6.357753 9.659369 1.081906 33 H 3.230202 2.148954 6.155945 12.279574 3.145742 34 H 3.254508 5.039115 1.905310 8.155650 4.395738 35 H 5.082982 6.123227 3.320565 10.940958 6.138245 36 H 6.899888 8.926157 3.349440 7.712875 8.199926 37 H 6.920585 9.125707 4.072041 5.633696 8.125427 38 H 8.104818 10.336391 5.833606 3.491000 9.146996 39 H 6.620223 8.677834 4.888204 3.492309 7.481690 40 H 5.115887 7.206715 2.520810 5.645304 6.207717 41 H 4.181392 4.545556 4.920041 10.691869 4.576078 42 H 7.112495 6.226183 8.275212 14.906221 7.111684 43 H 6.703888 6.076773 7.445128 14.691533 6.962923 44 H 3.259706 3.955399 4.079939 10.964999 4.116298 45 H 2.521039 4.186136 2.760495 9.208796 3.749573 46 H 5.635033 6.959953 2.985499 9.629239 6.663196 47 H 6.634276 7.914941 3.468626 10.540139 7.738840 48 H 6.076776 6.932282 4.175760 11.318396 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563880 0.000000 15 C 5.883332 3.914303 2.559923 1.532918 0.000000 16 C 5.445278 2.965569 2.518982 1.503247 2.479215 17 C 7.207038 4.782700 4.811568 3.912245 4.669239 18 C 6.669698 4.379746 4.263793 3.667442 4.342917 19 C 10.375049 8.959017 8.918546 8.913519 9.256429 20 C 7.386589 5.359569 5.275885 4.929713 5.473904 21 C 8.379791 6.405388 6.522735 6.142185 6.763153 22 C 9.259335 7.483832 7.588297 7.339741 7.878718 23 C 9.257271 7.670907 7.619831 7.537242 7.927624 24 C 8.368449 6.824723 6.587685 6.593357 6.867905 25 C 7.390762 5.626455 5.332551 5.231805 5.558170 26 C 3.299837 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582691 2.532715 3.619720 3.661284 28 C 4.385760 4.722856 3.806967 4.766732 4.653829 29 C 4.687428 5.082012 4.350900 5.121834 5.092991 30 C 4.351268 4.392920 3.848364 4.420313 4.634082 31 C 3.660246 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628396 7.627684 33 H 1.081162 2.855835 3.585849 4.860540 5.904531 34 H 4.398157 2.662018 1.921868 2.469772 3.061719 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125490 5.740515 5.870851 4.948534 5.668838 37 H 8.625483 6.561899 6.816778 6.309113 7.040275 38 H 10.098978 8.346836 8.551148 8.270993 8.856976 39 H 8.615664 7.279892 6.927882 7.069097 7.210625 40 H 6.837748 5.136409 4.613930 4.607228 4.787280 41 H 4.019427 3.824103 2.724671 3.859929 3.813248 42 H 5.519602 6.130019 5.434766 6.172652 6.057064 43 H 4.996354 5.073721 4.697679 5.095524 5.347244 44 H 2.718741 1.091196 2.188472 2.810003 4.220995 45 H 3.299559 1.091388 2.176342 2.732619 4.175844 46 H 6.069159 4.220270 2.783100 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975348 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762452 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749116 10.280740 6.755626 27 C 4.868212 7.229869 6.544556 10.511700 7.359633 28 C 6.122551 8.522672 7.897233 11.845925 8.739210 29 C 6.573673 8.983932 8.545518 12.897394 9.538583 30 C 5.869204 8.214727 7.958902 12.719311 9.088073 31 C 4.527935 6.853058 6.606902 11.479759 7.760383 32 H 6.768698 7.947566 7.061821 8.905550 7.158324 33 H 5.721197 7.616159 7.214121 11.288151 8.079311 34 H 2.422900 4.170343 3.155135 7.093131 3.768220 35 H 2.118887 4.261907 4.330378 9.796729 5.699576 36 H 3.489508 1.080635 2.215256 6.603778 2.939274 37 H 4.825928 2.737527 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646228 2.674004 3.406726 39 H 6.183358 5.881626 4.632054 2.674491 3.407310 40 H 3.779864 4.033615 2.685885 4.591029 2.151809 41 H 4.884952 7.125616 6.264538 9.746002 6.892770 42 H 7.638021 10.050823 9.622082 13.914803 10.608963 43 H 6.515103 8.776848 8.662131 13.614711 9.866079 44 H 3.376583 5.133025 5.001300 9.872375 6.121703 45 H 2.554309 3.921060 3.532131 8.118779 4.475671 46 H 2.763849 4.791628 4.182423 8.565465 5.078067 47 H 2.689319 4.480374 4.393031 9.430283 5.579057 48 H 3.434345 5.703682 5.399190 10.233746 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402047 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029856 9.070000 9.021705 7.912348 6.702385 27 C 8.693040 9.599574 9.351459 8.128485 7.044647 28 C 10.075797 10.982466 10.709933 9.465122 8.405893 29 C 10.838909 11.845227 11.698924 10.508759 9.368176 30 C 10.323017 11.429368 11.445988 10.350494 9.120784 31 C 8.969695 10.099965 10.178108 9.135048 7.873458 32 H 7.941626 8.390503 8.112796 7.341054 6.832597 33 H 9.098855 10.063537 10.119935 9.215082 8.157202 34 H 5.100711 5.995097 5.839872 4.721993 3.527759 35 H 6.800805 8.069981 8.397399 7.540823 6.166302 36 H 2.928275 4.248908 5.272158 5.287113 4.290835 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243796 9.035675 8.656315 7.381273 6.398762 42 H 11.916189 12.911453 12.736226 11.525479 10.406901 43 H 11.054682 12.213235 12.312802 11.263149 10.000799 44 H 7.088533 8.245619 8.554964 7.776866 6.541024 45 H 5.419322 6.517957 6.812222 6.091253 4.901668 46 H 6.433144 7.420159 7.299484 6.144458 4.914604 47 H 6.774070 7.930455 8.086527 7.124212 5.812743 48 H 7.825946 8.928222 8.927637 7.816061 6.534593 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616423 5.599631 6.417021 7.180020 7.193864 33 H 3.148701 3.672826 4.081435 4.071324 3.593891 34 H 3.193309 3.609425 4.993908 5.875521 5.631614 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335394 9.139824 10.509629 11.159135 10.518786 38 H 10.049425 10.624573 12.009682 12.843070 12.381104 39 H 8.133777 8.164793 9.447011 10.583102 10.566909 40 H 5.881137 6.106779 7.445552 8.456890 8.301514 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486535 5.711444 6.135411 5.431570 46 H 3.321365 3.651430 4.732405 5.437925 5.220940 47 H 4.003988 4.723032 5.635117 5.956178 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461399 0.000000 33 H 3.094382 4.161931 0.000000 34 H 4.431121 5.027105 4.973604 0.000000 35 H 2.829545 7.117576 4.765975 3.474296 0.000000 36 H 7.850982 8.752861 8.539069 5.212962 5.205184 37 H 9.142024 8.404845 9.278395 5.630772 6.814914 38 H 11.035628 9.150825 10.906260 7.019738 8.938907 39 H 9.428987 7.387158 9.488319 5.010010 8.078554 40 H 7.113620 6.460447 7.566490 2.739794 5.624299 41 H 3.368901 5.262061 4.237042 3.170740 4.520414 42 H 3.389606 7.959835 4.838295 6.929722 6.060564 43 H 2.135762 7.983216 4.096213 6.552579 4.572749 44 H 2.806688 5.154058 2.676424 3.641914 2.556706 45 H 4.104506 4.599343 3.786184 2.555168 3.024888 46 H 4.246019 7.406214 6.245683 2.639173 3.062187 47 H 4.424281 8.587440 6.821969 3.870536 2.512196 48 H 3.062406 7.870334 5.725502 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305408 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301688 4.959123 4.305557 0.000000 40 H 4.763521 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801435 10.082442 7.315649 5.415755 42 H 11.087560 12.242260 13.914603 11.558294 9.475453 43 H 9.723634 11.167269 13.133749 11.531772 9.223252 44 H 6.023670 7.103607 9.054951 8.290249 6.096505 45 H 4.826183 5.526011 7.338647 6.660574 4.587170 46 H 5.803034 6.868174 8.444824 6.372289 4.036962 47 H 5.371083 6.958191 8.858595 7.544206 5.157728 48 H 6.700419 8.105693 9.917315 8.081536 5.697124 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393067 6.056206 4.762104 4.404146 47 H 4.891493 6.870118 5.981904 4.903615 4.822735 48 H 3.550660 5.128920 4.541797 4.411932 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561973269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000056 -0.000005 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 799. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3107 1528. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3371. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 0.000000632 0.000000214 2 9 0.000000316 0.000001087 0.000000654 3 9 -0.000000378 0.000000481 -0.000000046 4 8 -0.000000097 0.000000026 -0.000000265 5 7 0.000000671 -0.000000173 0.000000374 6 7 0.000000707 -0.000000505 0.000000310 7 7 0.000000934 -0.000000418 0.000000445 8 7 -0.000000226 -0.000000018 0.000000040 9 7 -0.000000428 -0.000002068 -0.000001121 10 6 0.000000811 -0.000000832 0.000000312 11 6 0.000000839 -0.000000032 0.000000658 12 6 0.000000541 0.000000078 0.000000347 13 6 0.000000092 0.000000427 0.000000190 14 6 -0.000000123 0.000000639 0.000000145 15 6 -0.000000556 0.000000784 -0.000000051 16 6 -0.000000153 0.000000376 0.000000014 17 6 0.000000094 0.000000183 -0.000000071 18 6 -0.000000143 -0.000000175 0.000000009 19 6 -0.000000403 -0.000001746 -0.000000972 20 6 -0.000000254 -0.000000482 -0.000000351 21 6 -0.000000077 -0.000000702 -0.000000490 22 6 -0.000000038 -0.000001127 -0.000000587 23 6 -0.000000411 -0.000001279 -0.000000767 24 6 -0.000000514 -0.000001151 -0.000000779 25 6 -0.000000412 -0.000000774 -0.000000483 26 6 -0.000000017 0.000000550 0.000000296 27 6 -0.000000051 0.000000378 -0.000000037 28 6 -0.000000204 0.000000619 0.000000115 29 6 -0.000000043 0.000000995 0.000000372 30 6 0.000000173 0.000001117 0.000000499 31 6 0.000000034 0.000001008 0.000000417 32 1 0.000000936 -0.000001048 0.000000218 33 1 0.000000835 0.000000247 0.000000670 34 1 -0.000000210 -0.000000187 0.000000009 35 1 -0.000000029 0.000000930 0.000000329 36 1 0.000000038 0.000000162 0.000000043 37 1 0.000000064 -0.000000524 -0.000000181 38 1 -0.000000034 -0.000001247 -0.000000534 39 1 -0.000000610 -0.000001315 -0.000000912 40 1 -0.000000504 -0.000000609 -0.000000606 41 1 -0.000000264 0.000000126 -0.000000134 42 1 -0.000000065 0.000001120 0.000000429 43 1 0.000000250 0.000001400 0.000000748 44 1 0.000000567 0.000000460 0.000000537 45 1 0.000000470 0.000000037 0.000000390 46 1 -0.000000704 0.000000545 -0.000000282 47 1 -0.000000730 0.000000989 -0.000000094 48 1 -0.000000597 0.000001017 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000606 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 0.000000041 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 105 DE= -1.09D-11 DEPred=-2.67D-11 R= 4.09D-01 Trust test= 4.09D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 Eigenvalues --- 0.00177 0.00294 0.00323 0.00409 0.00603 Eigenvalues --- 0.00811 0.00959 0.01141 0.01410 0.01636 Eigenvalues --- 0.01807 0.01926 0.02050 0.02070 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02188 0.02194 Eigenvalues --- 0.02202 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02253 0.02262 0.02275 0.02297 0.02421 Eigenvalues --- 0.02498 0.02529 0.03239 0.04663 0.04689 Eigenvalues --- 0.04945 0.05152 0.05481 0.05555 0.05597 Eigenvalues --- 0.05816 0.05982 0.06749 0.06917 0.07290 Eigenvalues --- 0.07452 0.08575 0.08619 0.09847 0.12787 Eigenvalues --- 0.15116 0.15598 0.15783 0.15860 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16018 0.16083 0.16201 0.16895 0.18407 Eigenvalues --- 0.19015 0.19395 0.20923 0.22031 0.22157 Eigenvalues --- 0.22422 0.22970 0.23288 0.23397 0.24007 Eigenvalues --- 0.24369 0.24565 0.24826 0.24956 0.25011 Eigenvalues --- 0.25169 0.25290 0.25821 0.26137 0.26990 Eigenvalues --- 0.27831 0.29580 0.29838 0.30692 0.31507 Eigenvalues --- 0.32979 0.33743 0.34442 0.34506 0.34539 Eigenvalues --- 0.34642 0.34692 0.34799 0.35338 0.35420 Eigenvalues --- 0.35427 0.35473 0.35494 0.35496 0.35665 Eigenvalues --- 0.35797 0.35977 0.36078 0.36599 0.37031 Eigenvalues --- 0.40240 0.40457 0.41150 0.42028 0.42453 Eigenvalues --- 0.43015 0.44631 0.45516 0.46050 0.46742 Eigenvalues --- 0.46891 0.46972 0.47588 0.47764 0.48071 Eigenvalues --- 0.48286 0.49226 0.49424 0.51021 0.51773 Eigenvalues --- 0.52540 0.53986 0.54386 0.56536 0.59632 Eigenvalues --- 0.63461 0.67878 1.26588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.75863640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76993565D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91704 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 0.000025 0.000004 NO Predicted change in Energy=-1.143089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976745 6.695595 2 9 0 -1.994332 10.815297 2.800162 3 9 0 2.387438 9.359509 -0.035672 4 8 0 1.081008 8.426306 4.480074 5 7 0 1.111717 11.204391 5.090346 6 7 0 2.122924 10.931869 5.939920 7 7 0 2.690431 12.624089 4.552361 8 7 0 -0.489788 7.380845 6.490489 9 7 0 3.765621 4.212190 11.970150 10 6 0 3.042696 11.807997 5.577973 11 6 0 1.467059 12.210280 4.272055 12 6 0 -0.110325 10.433971 5.116349 13 6 0 -0.055212 9.193688 4.184461 14 6 0 -1.352947 8.342989 4.379183 15 6 0 -1.366347 7.119117 3.456255 16 6 0 -1.476125 7.894294 5.808606 17 6 0 -2.183973 7.277370 8.050629 18 6 0 -0.864729 7.031731 7.769224 19 6 0 2.980442 4.692239 11.259923 20 6 0 0.122833 6.437034 8.679355 21 6 0 -0.115405 6.360106 10.059239 22 6 0 0.815460 5.786432 10.908636 23 6 0 2.015156 5.281928 10.387160 24 6 0 2.268650 5.359953 9.011454 25 6 0 1.327993 5.932993 8.170793 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289129 1.978593 28 6 0 1.300305 9.719494 0.666066 29 6 0 0.336652 10.505365 0.054536 30 6 0 -0.781839 10.868905 0.796899 31 6 0 -0.894625 10.438575 2.108514 32 1 0 4.000347 11.863023 6.078370 33 1 0 0.811837 12.606952 3.509004 34 1 0 0.897434 7.979327 5.329610 35 1 0 -2.211482 8.977549 4.142626 36 1 0 -2.733964 7.070044 8.957435 37 1 0 -1.029285 6.766752 10.479634 38 1 0 0.623732 5.733898 11.974879 39 1 0 3.197000 4.969295 8.608651 40 1 0 1.518816 5.987076 7.104854 41 1 0 1.958422 8.674989 2.423761 42 1 0 0.460290 10.822976 -0.974644 43 1 0 -1.568516 11.481845 0.371006 44 1 0 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6.334059 9.519526 4.972828 5.919995 18 C 2.540625 6.346886 8.769923 4.068076 5.337960 19 C 8.183118 11.567531 12.236238 7.969784 9.163183 20 C 3.979654 7.629973 9.466837 4.744393 6.048683 21 C 4.695208 8.722001 10.824411 6.068581 7.047185 22 C 6.069209 9.946445 11.619634 6.954557 7.955787 23 C 6.759192 10.210617 11.198245 6.756731 7.996750 24 C 6.292588 9.301287 9.892474 5.598787 7.132393 25 C 4.977815 7.982382 8.955976 4.460832 6.109302 26 C 5.260946 2.372442 3.624015 2.357488 3.010148 27 C 6.418413 3.621645 2.346607 2.648172 3.654682 28 C 7.588211 4.075509 1.343088 4.033247 4.670625 29 C 7.835508 3.614969 2.350925 4.945901 5.142835 30 C 6.922659 2.342237 3.607737 4.796067 4.704444 31 C 5.602348 1.352646 4.066185 3.684650 3.674671 32 H 7.999577 6.912348 6.800777 4.784152 3.123167 33 H 6.771551 3.403978 5.058965 4.300375 2.134888 34 H 4.096396 4.775264 5.736835 0.977345 3.241019 35 H 2.843641 2.286194 6.225282 3.355329 4.111041 36 H 2.447688 7.244722 10.599358 6.036574 6.843717 37 H 4.419060 8.734777 11.356410 6.572836 7.302119 38 H 6.765843 10.809733 12.669217 7.976859 8.806885 39 H 7.118190 9.739826 9.729013 5.785628 7.456761 40 H 4.922032 7.360999 7.944490 3.609846 5.607526 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990265 6.111787 43 H 7.364436 2.554682 4.507690 5.765478 5.434409 44 H 4.146597 2.310725 6.150208 3.359381 2.072097 45 H 3.494406 3.840668 6.765620 2.719067 2.043569 46 H 4.204348 4.648686 5.471308 2.622580 5.177060 47 H 3.462168 4.386395 6.569943 3.940151 5.954600 48 H 4.608857 3.467872 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442877 6.431309 0.000000 9 N 9.176939 11.266750 7.627291 0.000000 10 C 1.320828 1.357194 5.736793 9.953835 0.000000 11 C 2.201424 1.321532 5.663404 11.336379 2.085638 12 C 2.431784 3.599852 3.369544 10.035343 3.470243 13 C 3.293506 4.409258 2.965303 10.001552 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925577 3.169137 10.357302 6.776942 16 C 4.711397 6.427231 1.304398 8.888105 5.982475 17 C 6.029910 8.036485 2.305430 7.756006 7.345657 18 C 5.242471 7.366263 1.377543 6.858405 6.548455 19 C 8.244437 10.391810 6.482176 1.162487 9.106176 20 C 5.631022 7.867928 2.461142 5.389728 6.855028 21 C 6.548276 8.799767 3.730690 4.829853 7.728833 22 C 7.271391 9.522148 4.875023 3.508347 8.344806 23 C 7.191063 9.402563 5.085690 2.591201 8.171517 24 C 6.364102 8.533995 4.248323 3.508869 7.346101 25 C 5.531498 7.727875 2.867757 4.830974 6.646698 26 C 4.017561 4.363369 4.421439 11.335007 4.647093 27 C 4.389673 4.473329 5.177429 11.500560 4.769584 28 C 5.473581 5.047020 6.526684 12.813684 5.614677 29 C 6.165260 5.500882 7.201883 13.904810 6.287121 30 C 5.906968 5.407478 6.683473 13.777981 6.194160 31 C 4.901899 4.858136 5.358666 12.559364 5.423556 32 H 2.100222 2.150303 6.357757 9.659369 1.081906 33 H 3.230202 2.148954 6.155946 12.279570 3.145742 34 H 3.254506 5.039124 1.905309 8.155647 4.395742 35 H 5.082982 6.123226 3.320565 10.940957 6.138245 36 H 6.899887 8.926150 3.349440 7.712871 8.199924 37 H 6.920521 9.125636 4.072032 5.633697 8.125359 38 H 8.104765 10.336331 5.833601 3.491000 9.146938 39 H 6.620275 8.677900 4.888209 3.492308 7.481755 40 H 5.115954 7.206791 2.520819 5.645304 6.207793 41 H 4.181380 4.545565 4.920042 10.691870 4.576072 42 H 7.112483 6.226181 8.275212 14.906220 7.111672 43 H 6.703880 6.076766 7.445127 14.691530 6.962913 44 H 3.259708 3.955396 4.079933 10.964989 4.116297 45 H 2.521044 4.186136 2.760489 9.208785 3.749575 46 H 5.635029 6.959961 2.985500 9.629242 6.663197 47 H 6.634275 7.914945 3.468628 10.540144 7.738840 48 H 6.076771 6.932286 4.175761 11.318398 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207029 4.782693 4.811565 3.912246 4.669243 18 C 6.669693 4.379738 4.263790 3.667442 4.342920 19 C 10.375045 8.959008 8.918543 8.913519 9.256432 20 C 7.386583 5.359560 5.275881 4.929713 5.473907 21 C 8.379751 6.405354 6.522717 6.142180 6.763161 22 C 9.259299 7.483802 7.588281 7.339737 7.878725 23 C 9.257266 7.670897 7.619827 7.537241 7.927626 24 C 8.368478 6.824736 6.587695 6.593360 6.867902 25 C 7.390794 5.626472 5.332564 5.231809 5.558167 26 C 3.299844 2.514513 1.523586 2.534754 2.994816 27 C 3.724553 3.582690 2.532715 3.619720 3.661286 28 C 4.385770 4.722856 3.806967 4.766733 4.653831 29 C 4.687433 5.082011 4.350900 5.121834 5.092993 30 C 4.351268 4.392920 3.848365 4.420314 4.634085 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585859 4.860543 5.904541 34 H 4.398166 2.662018 1.921868 2.469772 3.061719 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125479 5.740508 5.870849 4.948534 5.668842 37 H 8.625414 6.561845 6.816747 6.309103 7.040285 38 H 10.098922 8.346794 8.551125 8.270987 8.856986 39 H 8.615719 7.279921 6.927903 7.069103 7.210620 40 H 6.837814 5.136451 4.613959 4.607237 4.787270 41 H 4.019442 3.824103 2.724671 3.859930 3.813249 42 H 5.519606 6.130019 5.434767 6.172652 6.057066 43 H 4.996351 5.073721 4.697679 5.095524 5.347246 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732619 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762405 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280737 6.755624 27 C 4.868213 7.229869 6.544556 10.511700 7.359632 28 C 6.122551 8.522671 7.897233 11.845925 8.739209 29 C 6.573673 8.983931 8.545517 12.897394 9.538582 30 C 5.869204 8.214725 7.958900 12.719309 9.088070 31 C 4.527934 6.853055 6.606899 11.479756 7.760380 32 H 6.768702 7.947568 7.061822 8.905551 7.158324 33 H 5.721196 7.616146 7.214114 11.288147 8.079303 34 H 2.422901 4.170342 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825921 2.737535 2.728299 4.581524 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183361 5.881620 4.632053 2.674491 3.407309 40 H 3.779869 4.033607 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746003 6.892770 42 H 7.638022 10.050822 9.622081 13.914803 10.608962 43 H 6.515102 8.776845 8.662128 13.614708 9.866075 44 H 3.376579 5.133015 5.001290 9.872364 6.121691 45 H 2.554308 3.921052 3.532122 8.118767 4.475659 46 H 2.763849 4.791631 4.182426 8.565468 5.078070 47 H 2.689320 4.480381 4.393036 9.430288 5.579063 48 H 3.434345 5.703685 5.399193 10.233747 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029840 9.069986 9.021702 7.912359 6.702398 27 C 8.693026 9.599562 9.351458 8.128498 7.044661 28 C 10.075783 10.982454 10.709933 9.465135 8.405907 29 C 10.838894 11.845214 11.698923 10.508771 9.368190 30 C 10.323000 11.429353 11.445986 10.350504 9.120796 31 C 8.969677 10.099949 10.178104 9.135058 7.873470 32 H 7.941588 8.390467 8.112796 7.341095 6.832640 33 H 9.098815 10.063501 10.119930 9.215109 8.157231 34 H 5.100697 5.995085 5.839869 4.722004 3.527773 35 H 6.800798 8.069975 8.397398 7.540827 6.166307 36 H 2.928282 4.248912 5.272154 5.287104 4.290826 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243783 9.035664 8.656316 7.381287 6.398778 42 H 11.916175 12.911440 12.736225 11.525491 10.406915 43 H 11.054664 12.213219 12.312799 11.263159 10.000810 44 H 7.088498 8.245588 8.554953 7.776877 6.541038 45 H 5.419284 6.517923 6.812210 6.091265 4.901684 46 H 6.433154 7.420168 7.299487 6.144455 4.914599 47 H 6.774087 7.930470 8.086532 7.124206 5.812735 48 H 7.825951 8.928227 8.927639 7.816059 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616415 5.599620 6.417007 7.180006 7.193852 33 H 3.148716 3.672850 4.081459 4.071341 3.593900 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335365 9.139798 10.509604 11.159107 10.518756 38 H 10.049402 10.624553 12.009662 12.843049 12.381081 39 H 8.133799 8.164817 9.447036 10.583126 10.566930 40 H 5.881166 6.106809 7.445581 8.456917 8.301540 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651434 4.732409 5.437930 5.220944 47 H 4.003989 4.723034 5.635119 5.956181 5.402028 48 H 2.662834 3.187475 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461390 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027108 4.973615 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850980 8.752862 8.539055 5.212961 5.205185 37 H 9.141994 8.404778 9.278326 5.630748 6.814901 38 H 11.035604 9.150766 10.906205 7.019720 8.938899 39 H 9.429008 7.387230 9.488371 5.010030 8.078561 40 H 7.113645 6.460528 7.566552 2.739830 5.624309 41 H 3.368901 5.262051 4.237067 3.170741 4.520414 42 H 3.389606 7.959818 4.838311 6.929723 6.060564 43 H 2.135761 7.983204 4.096215 6.552580 4.572748 44 H 2.806688 5.154059 2.676416 3.641913 2.556704 45 H 4.104506 4.599346 3.786180 2.555166 3.024890 46 H 4.246021 7.406213 6.245697 2.639172 3.062187 47 H 4.424282 8.587439 6.821975 3.870536 2.512196 48 H 3.062408 7.870329 5.725514 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305429 0.000000 38 H 4.707906 2.456627 0.000000 39 H 6.301676 4.959124 4.305556 0.000000 40 H 4.763508 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801411 10.082424 7.315675 5.415788 42 H 11.087559 12.242233 13.914582 11.558318 9.475479 43 H 9.723632 11.167239 13.133725 11.531793 9.223276 44 H 6.023660 7.103551 9.054907 8.290274 6.096541 45 H 4.826175 5.525951 7.338600 6.660600 4.587212 46 H 5.803038 6.868187 8.444836 6.372281 4.036947 47 H 5.371090 6.958216 8.858616 7.544192 5.157706 48 H 6.700423 8.105699 9.917322 8.081533 5.697117 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529724 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762103 4.404145 47 H 4.891494 6.870120 5.981905 4.903613 4.822736 48 H 3.550660 5.128923 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563087129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000035 0.000004 -0.000009 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3128 1504. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 0.000000597 0.000000302 2 9 0.000000325 0.000001078 0.000000641 3 9 -0.000000309 0.000000450 -0.000000089 4 8 -0.000000107 -0.000000054 -0.000000080 5 7 0.000000607 -0.000000122 0.000000418 6 7 0.000000657 -0.000000521 0.000000272 7 7 0.000001038 -0.000000455 0.000000521 8 7 -0.000000194 0.000000084 -0.000000326 9 7 -0.000000490 -0.000002043 -0.000001175 10 6 0.000000872 -0.000000697 0.000000288 11 6 0.000000799 -0.000000130 0.000000537 12 6 0.000000457 0.000000194 0.000000386 13 6 0.000000032 0.000000366 0.000000125 14 6 -0.000000208 0.000000550 0.000000141 15 6 -0.000000571 0.000000836 -0.000000080 16 6 -0.000000047 0.000000424 0.000000157 17 6 -0.000000230 0.000000228 0.000000076 18 6 -0.000000154 -0.000000074 -0.000000218 19 6 -0.000000365 -0.000001741 -0.000000937 20 6 -0.000000156 -0.000000571 -0.000000348 21 6 -0.000000121 -0.000000719 -0.000000259 22 6 -0.000000166 -0.000001129 -0.000000537 23 6 -0.000000292 -0.000001358 -0.000000714 24 6 -0.000000424 -0.000001126 -0.000000752 25 6 -0.000000369 -0.000000722 -0.000000653 26 6 0.000000043 0.000000554 0.000000181 27 6 -0.000000230 0.000000427 0.000000109 28 6 -0.000000225 0.000000627 0.000000161 29 6 -0.000000016 0.000000965 0.000000332 30 6 0.000000101 0.000001138 0.000000574 31 6 0.000000205 0.000000880 0.000000514 32 1 0.000000915 -0.000001063 0.000000225 33 1 0.000000861 0.000000238 0.000000690 34 1 -0.000000136 -0.000000113 -0.000000167 35 1 -0.000000011 0.000000890 0.000000352 36 1 -0.000000038 0.000000152 0.000000058 37 1 0.000000059 -0.000000579 -0.000000180 38 1 -0.000000067 -0.000001264 -0.000000536 39 1 -0.000000582 -0.000001303 -0.000000951 40 1 -0.000000481 -0.000000594 -0.000000564 41 1 -0.000000283 0.000000135 -0.000000143 42 1 -0.000000070 0.000001137 0.000000391 43 1 0.000000232 0.000001424 0.000000716 44 1 0.000000621 0.000000439 0.000000627 45 1 0.000000488 0.000000037 0.000000329 46 1 -0.000000716 0.000000548 -0.000000285 47 1 -0.000000694 0.000001002 -0.000000104 48 1 -0.000000598 0.000000977 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000033 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 106 DE= -4.18D-11 DEPred=-1.14D-11 R= 3.66D+00 Trust test= 3.66D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 Eigenvalues --- 0.00174 0.00298 0.00323 0.00412 0.00613 Eigenvalues --- 0.00807 0.00958 0.01137 0.01413 0.01637 Eigenvalues --- 0.01807 0.01926 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02188 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02253 0.02262 0.02275 0.02298 0.02420 Eigenvalues --- 0.02499 0.02527 0.03238 0.04663 0.04689 Eigenvalues --- 0.04917 0.05150 0.05475 0.05556 0.05596 Eigenvalues --- 0.05800 0.05971 0.06751 0.06916 0.07288 Eigenvalues --- 0.07451 0.08562 0.08604 0.09844 0.12791 Eigenvalues --- 0.15135 0.15600 0.15776 0.15852 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16018 0.16083 0.16196 0.16904 0.18358 Eigenvalues --- 0.18997 0.19383 0.20937 0.22029 0.22104 Eigenvalues --- 0.22400 0.22967 0.23288 0.23394 0.24007 Eigenvalues --- 0.24359 0.24553 0.24827 0.24957 0.25008 Eigenvalues --- 0.25169 0.25290 0.25819 0.26115 0.27011 Eigenvalues --- 0.27838 0.29585 0.29856 0.30710 0.31514 Eigenvalues --- 0.32999 0.33745 0.34438 0.34506 0.34537 Eigenvalues --- 0.34629 0.34694 0.34797 0.35338 0.35420 Eigenvalues --- 0.35427 0.35472 0.35494 0.35496 0.35665 Eigenvalues --- 0.35796 0.35977 0.36073 0.36602 0.37027 Eigenvalues --- 0.40255 0.40418 0.41140 0.42025 0.42454 Eigenvalues --- 0.43034 0.44609 0.45519 0.46021 0.46736 Eigenvalues --- 0.46894 0.46978 0.47590 0.47743 0.48073 Eigenvalues --- 0.48295 0.49201 0.49410 0.50996 0.51681 Eigenvalues --- 0.52542 0.53987 0.54376 0.56552 0.59638 Eigenvalues --- 0.63514 0.67841 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.17294257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74068554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.968378D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976752 6.695600 2 9 0 -1.994332 10.815301 2.800160 3 9 0 2.387430 9.359495 -0.035676 4 8 0 1.081006 8.426310 4.480075 5 7 0 1.111723 11.204393 5.090342 6 7 0 2.122923 10.931874 5.939926 7 7 0 2.690449 12.624074 4.552350 8 7 0 -0.489789 7.380853 6.490493 9 7 0 3.765623 4.212188 11.970147 10 6 0 3.042703 11.807992 5.577974 11 6 0 1.467077 12.210270 4.272041 12 6 0 -0.110323 10.433979 5.116346 13 6 0 -0.055213 9.193693 4.184461 14 6 0 -1.352949 8.342996 4.379188 15 6 0 -1.366353 7.119122 3.456262 16 6 0 -1.476125 7.894303 5.808612 17 6 0 -2.183974 7.277373 8.050633 18 6 0 -0.864730 7.031735 7.769227 19 6 0 2.980444 4.692238 11.259921 20 6 0 0.122832 6.437035 8.679357 21 6 0 -0.115423 6.360065 10.059236 22 6 0 0.815442 5.786390 10.908632 23 6 0 2.015157 5.281927 10.387160 24 6 0 2.268669 5.359994 9.011459 25 6 0 1.328011 5.933034 8.170799 26 6 0 0.069226 9.646552 2.735065 27 6 0 1.185624 9.289124 1.978592 28 6 0 1.300299 9.719485 0.666063 29 6 0 0.336647 10.505356 0.054531 30 6 0 -0.781842 10.868901 0.796896 31 6 0 -0.894627 10.438575 2.108512 32 1 0 4.000351 11.863019 6.078376 33 1 0 0.811862 12.606936 3.508981 34 1 0 0.897432 7.979332 5.329612 35 1 0 -2.211484 8.977557 4.142632 36 1 0 -2.733966 7.070049 8.957439 37 1 0 -1.029320 6.766677 10.479629 38 1 0 0.623699 5.733823 11.974871 39 1 0 3.197033 4.969368 8.608659 40 1 0 1.518848 5.987149 7.104865 41 1 0 1.958417 8.674984 2.423761 42 1 0 0.460284 10.822963 -0.974650 43 1 0 -1.568519 11.481841 0.371002 44 1 0 -0.941630 11.084356 4.839493 45 1 0 -0.251108 10.109711 6.148896 46 1 0 -0.485593 6.498870 3.638249 47 1 0 -2.260928 6.517508 3.635835 48 1 0 -1.365842 7.427489 2.407928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441518 3.878648 5.595278 2.844488 0.000000 6 N 5.931752 5.179142 6.184671 3.081331 1.348549 7 N 7.626899 5.318741 5.639085 4.496304 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375468 9 N 9.342771 12.683330 13.135219 9.003731 10.161980 10 C 7.212072 5.837243 6.159349 4.060715 2.081057 11 C 6.590538 4.011698 5.246941 3.809288 1.344500 12 C 4.083912 3.009920 5.825514 2.419677 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712536 3.806122 5.594979 2.957449 5.049803 16 C 1.734592 4.225109 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972830 5.920002 18 C 2.540625 6.346889 8.769922 4.068077 5.337964 19 C 8.183119 11.567535 12.236236 7.969785 9.163186 20 C 3.979654 7.629977 9.466836 4.744395 6.048688 21 C 4.695207 8.722018 10.824421 6.068595 7.047219 22 C 6.069208 9.946461 11.619643 6.954570 7.955817 23 C 6.759193 10.210621 11.198243 6.756732 7.996753 24 C 6.292591 9.301279 9.892460 5.598775 7.132368 25 C 4.977817 7.982372 8.955961 4.460817 6.109274 26 C 5.260947 2.372442 3.624014 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648171 3.654683 28 C 7.588211 4.075509 1.343088 4.033246 4.670627 29 C 7.835509 3.614970 2.350925 4.945901 5.142839 30 C 6.922661 2.342237 3.607737 4.796067 4.704447 31 C 5.602350 1.352646 4.066185 3.684650 3.674674 32 H 7.999575 6.912354 6.800792 4.784151 3.123167 33 H 6.771563 3.403984 5.058941 4.300360 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241016 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244726 10.599357 6.036575 6.843724 37 H 4.419059 8.734807 11.356431 6.572861 7.302177 38 H 6.765842 10.809756 12.669233 7.976877 8.806931 39 H 7.118193 9.739808 9.728988 5.785605 7.456716 40 H 4.922037 7.360977 7.944463 3.609812 5.607468 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990264 6.111791 43 H 7.364439 2.554682 4.507690 5.765478 5.434414 44 H 4.146607 2.310725 6.150208 3.359381 2.072098 45 H 3.494410 3.840666 6.765621 2.719067 2.043568 46 H 4.204345 4.648684 5.471303 2.622581 5.177058 47 H 3.462163 4.386394 6.569941 3.940152 5.954600 48 H 4.608854 3.467869 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442875 6.431305 0.000000 9 N 9.176940 11.266745 7.627292 0.000000 10 C 1.320828 1.357194 5.736789 9.953830 0.000000 11 C 2.201424 1.321532 5.663402 11.336378 2.085638 12 C 2.431783 3.599852 3.369547 10.035349 3.470243 13 C 3.293510 4.409254 2.965304 10.001554 4.286435 14 C 4.606504 5.891238 2.475556 10.044204 5.724076 15 C 5.734170 6.925572 3.169137 10.357301 6.776942 16 C 4.711394 6.427229 1.304398 8.888105 5.982472 17 C 6.029911 8.036491 2.305430 7.756008 7.345658 18 C 5.242471 7.366264 1.377543 6.858406 6.548454 19 C 8.244438 10.391806 6.482176 1.162487 9.106172 20 C 5.631024 7.867928 2.461142 5.389728 6.855028 21 C 6.548309 8.799802 3.730694 4.829853 7.728867 22 C 7.271420 9.522179 4.875027 3.508347 8.344836 23 C 7.191064 9.402560 5.085691 2.591201 8.171514 24 C 6.364072 8.533956 4.248321 3.508870 7.346062 25 C 5.531464 7.727835 2.867753 4.830974 6.646657 26 C 4.017568 4.363367 4.421440 11.335008 4.647098 27 C 4.389684 4.473323 5.177428 11.500559 4.769590 28 C 5.473593 5.047017 6.526683 12.813682 5.614686 29 C 6.165271 5.500884 7.201883 13.904810 6.287131 30 C 5.906977 5.407483 6.683474 13.777983 6.194170 31 C 4.901906 4.858140 5.358667 12.559366 5.423563 32 H 2.100222 2.150303 6.357751 9.659362 1.081906 33 H 3.230202 2.148954 6.155944 12.279570 3.145742 34 H 3.254507 5.039114 1.905309 8.155648 4.395737 35 H 5.082982 6.123227 3.320565 10.940958 6.138245 36 H 6.899888 8.926157 3.349440 7.712874 8.199926 37 H 6.920579 9.125701 4.072040 5.633696 8.125420 38 H 8.104811 10.336383 5.833606 3.491000 9.146988 39 H 6.620221 8.677833 4.888205 3.492309 7.481688 40 H 5.115887 7.206716 2.520811 5.645303 6.207717 41 H 4.181391 4.545556 4.920041 10.691868 4.576077 42 H 7.112495 6.226184 8.275211 14.906220 7.111684 43 H 6.703888 6.076774 7.445128 14.691532 6.962923 44 H 3.259706 3.955399 4.079938 10.964997 4.116298 45 H 2.521040 4.186136 2.760493 9.208793 3.749573 46 H 5.635033 6.959953 2.985500 9.629241 6.663196 47 H 6.634276 7.914941 3.468627 10.540141 7.738839 48 H 6.076776 6.932282 4.175761 11.318398 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965569 2.518982 1.503247 2.479215 17 C 7.207038 4.782700 4.811568 3.912245 4.669239 18 C 6.669697 4.379746 4.263793 3.667442 4.342918 19 C 10.375045 8.959014 8.918545 8.913519 9.256431 20 C 7.386587 5.359568 5.275884 4.929713 5.473905 21 C 8.379787 6.405385 6.522733 6.142185 6.763155 22 C 9.259330 7.483828 7.588295 7.339741 7.878719 23 C 9.257267 7.670904 7.619830 7.537242 7.927625 24 C 8.368447 6.824722 6.587684 6.593357 6.867906 25 C 7.390761 5.626455 5.332551 5.231805 5.558171 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582691 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766733 4.653829 29 C 4.687429 5.082012 4.350900 5.121834 5.092991 30 C 4.351268 4.392920 3.848364 4.420314 4.634082 31 C 3.660247 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855834 3.585850 4.860540 5.904532 34 H 4.398157 2.662018 1.921868 2.469772 3.061720 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125490 5.740516 5.870851 4.948534 5.668838 37 H 8.625476 6.561894 6.816775 6.309113 7.040276 38 H 10.098972 8.346832 8.551146 8.270993 8.856978 39 H 8.615664 7.279892 6.927882 7.069097 7.210627 40 H 6.837749 5.136410 4.613931 4.607229 4.787281 41 H 4.019428 3.824103 2.724671 3.859930 3.813248 42 H 5.519603 6.130019 5.434766 6.172652 6.057064 43 H 4.996354 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810003 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175844 46 H 6.069159 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749116 10.280739 6.755626 27 C 4.868212 7.229869 6.544556 10.511699 7.359633 28 C 6.122551 8.522672 7.897233 11.845924 8.739209 29 C 6.573673 8.983932 8.545518 12.897393 9.538583 30 C 5.869204 8.214727 7.958902 12.719310 9.088072 31 C 4.527935 6.853058 6.606901 11.479758 7.760383 32 H 6.768698 7.947566 7.061819 8.905544 7.158320 33 H 5.721197 7.616158 7.214120 11.288147 8.079308 34 H 2.422900 4.170343 3.155135 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632054 2.674491 3.407310 40 H 3.779865 4.033615 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746001 6.892770 42 H 7.638022 10.050823 9.622082 13.914802 10.608963 43 H 6.515103 8.776848 8.662130 13.614710 9.866078 44 H 3.376584 5.133026 5.001300 9.872372 6.121701 45 H 2.554309 3.921060 3.532130 8.118776 4.475669 46 H 2.763849 4.791628 4.182424 8.565467 5.078068 47 H 2.689319 4.480374 4.393032 9.430285 5.579059 48 H 3.434345 5.703682 5.399191 10.233747 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029855 9.069999 9.021704 7.912348 6.702385 27 C 8.693039 9.599573 9.351458 8.128485 7.044647 28 C 10.075796 10.982464 10.709932 9.465122 8.405893 29 C 10.838907 11.845226 11.698923 10.508759 9.368177 30 C 10.323016 11.429367 11.445988 10.350494 9.120785 31 C 8.969694 10.099963 10.178107 9.135048 7.873458 32 H 7.941620 8.390496 8.112790 7.341051 6.832595 33 H 9.098851 10.063532 10.119931 9.215081 8.157201 34 H 5.100710 5.995096 5.839871 4.721993 3.527759 35 H 6.800804 8.069980 8.397399 7.540823 6.166302 36 H 2.928275 4.248908 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243794 9.035674 8.656314 7.381273 6.398762 42 H 11.916188 12.911452 12.736225 11.525479 10.406902 43 H 11.054680 12.213233 12.312801 11.263149 10.000799 44 H 7.088530 8.245616 8.554962 7.776866 6.541024 45 H 5.419319 6.517953 6.812219 6.091252 4.901668 46 H 6.433146 7.420161 7.299486 6.144460 4.914605 47 H 6.774072 7.930457 8.086528 7.124213 5.812744 48 H 7.825947 8.928223 8.927638 7.816062 6.534594 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616422 5.599630 6.417020 7.180020 7.193863 33 H 3.148703 3.672828 4.081437 4.071326 3.593893 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335391 9.139822 10.509627 11.159132 10.518783 38 H 10.049422 10.624571 12.009680 12.843068 12.381102 39 H 8.133777 8.164794 9.447012 10.583103 10.566909 40 H 5.881139 6.106780 7.445554 8.456891 8.301515 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431570 46 H 3.321365 3.651430 4.732404 5.437925 5.220940 47 H 4.003988 4.723032 5.635117 5.956179 5.402027 48 H 2.662833 3.187474 3.923729 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461398 0.000000 33 H 3.094384 4.161930 0.000000 34 H 4.431121 5.027104 4.973604 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850982 8.752861 8.539069 5.212962 5.205184 37 H 9.142022 8.404838 9.278389 5.630770 6.814913 38 H 11.035625 9.150817 10.906254 7.019736 8.938906 39 H 9.428988 7.387156 9.488319 5.010010 8.078554 40 H 7.113621 6.460448 7.566492 2.739795 5.624300 41 H 3.368901 5.262060 4.237044 3.170740 4.520414 42 H 3.389606 7.959834 4.838296 6.929723 6.060564 43 H 2.135762 7.983216 4.096214 6.552579 4.572749 44 H 2.806688 5.154058 2.676424 3.641914 2.556706 45 H 4.104505 4.599343 3.786183 2.555168 3.024887 46 H 4.246018 7.406213 6.245684 2.639173 3.062187 47 H 4.424281 8.587439 6.821969 3.870536 2.512196 48 H 3.062406 7.870333 5.725503 3.736734 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305410 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301687 4.959123 4.305557 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801433 10.082440 7.315650 5.415757 42 H 11.087560 12.242258 13.914601 11.558295 9.475454 43 H 9.723635 11.167267 13.133747 11.531773 9.223253 44 H 6.023671 7.103603 9.054947 8.290249 6.096506 45 H 4.826183 5.526006 7.338642 6.660574 4.587172 46 H 5.803034 6.868176 8.444826 6.372291 4.036963 47 H 5.371083 6.958193 8.858597 7.544207 5.157728 48 H 6.700419 8.105694 9.917316 8.081538 5.697125 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056206 4.762104 4.404146 47 H 4.891493 6.870118 5.981904 4.903615 4.822735 48 H 3.550661 5.128920 4.541797 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562670108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000030 -0.000004 0.000009 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3143 1517. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 0.000000643 0.000000195 2 9 0.000000326 0.000001080 0.000000653 3 9 -0.000000364 0.000000475 -0.000000056 4 8 -0.000000132 0.000000011 -0.000000190 5 7 0.000000685 -0.000000107 0.000000345 6 7 0.000000705 -0.000000551 0.000000312 7 7 0.000000881 -0.000000437 0.000000441 8 7 -0.000000257 0.000000023 -0.000000016 9 7 -0.000000428 -0.000002074 -0.000001117 10 6 0.000000846 -0.000000797 0.000000330 11 6 0.000000842 -0.000000026 0.000000604 12 6 0.000000489 0.000000105 0.000000374 13 6 0.000000069 0.000000383 0.000000168 14 6 -0.000000132 0.000000644 0.000000154 15 6 -0.000000561 0.000000782 -0.000000066 16 6 -0.000000117 0.000000385 0.000000010 17 6 0.000000061 0.000000183 -0.000000024 18 6 -0.000000120 -0.000000178 -0.000000040 19 6 -0.000000402 -0.000001739 -0.000000974 20 6 -0.000000246 -0.000000491 -0.000000356 21 6 -0.000000065 -0.000000714 -0.000000432 22 6 -0.000000079 -0.000001118 -0.000000578 23 6 -0.000000396 -0.000001287 -0.000000780 24 6 -0.000000502 -0.000001144 -0.000000777 25 6 -0.000000390 -0.000000775 -0.000000499 26 6 -0.000000005 0.000000561 0.000000265 27 6 -0.000000110 0.000000396 0.000000012 28 6 -0.000000176 0.000000602 0.000000125 29 6 -0.000000048 0.000000996 0.000000354 30 6 0.000000142 0.000001129 0.000000520 31 6 0.000000094 0.000000958 0.000000462 32 1 0.000000942 -0.000001051 0.000000230 33 1 0.000000860 0.000000226 0.000000702 34 1 -0.000000186 -0.000000152 -0.000000066 35 1 -0.000000020 0.000000914 0.000000336 36 1 0.000000008 0.000000156 0.000000068 37 1 0.000000055 -0.000000533 -0.000000175 38 1 -0.000000041 -0.000001248 -0.000000537 39 1 -0.000000609 -0.000001315 -0.000000922 40 1 -0.000000498 -0.000000612 -0.000000598 41 1 -0.000000271 0.000000132 -0.000000142 42 1 -0.000000064 0.000001127 0.000000411 43 1 0.000000244 0.000001407 0.000000740 44 1 0.000000590 0.000000448 0.000000559 45 1 0.000000476 0.000000037 0.000000374 46 1 -0.000000712 0.000000545 -0.000000284 47 1 -0.000000720 0.000000994 -0.000000096 48 1 -0.000000597 0.000001006 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000028 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 107 DE= 7.69D-11 DEPred=-9.97D-12 R=-7.71D+00 Trust test=-7.71D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 Eigenvalues --- 0.00178 0.00293 0.00323 0.00410 0.00605 Eigenvalues --- 0.00810 0.00959 0.01141 0.01411 0.01637 Eigenvalues --- 0.01807 0.01926 0.02050 0.02071 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02188 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02275 0.02297 0.02420 Eigenvalues --- 0.02498 0.02527 0.03239 0.04662 0.04687 Eigenvalues --- 0.04934 0.05153 0.05473 0.05554 0.05597 Eigenvalues --- 0.05815 0.05979 0.06747 0.06918 0.07291 Eigenvalues --- 0.07449 0.08532 0.08598 0.09850 0.12789 Eigenvalues --- 0.15114 0.15600 0.15782 0.15854 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16018 0.16083 0.16188 0.16892 0.18395 Eigenvalues --- 0.19007 0.19378 0.20940 0.22028 0.22155 Eigenvalues --- 0.22423 0.22965 0.23287 0.23398 0.23997 Eigenvalues --- 0.24361 0.24552 0.24826 0.24957 0.25009 Eigenvalues --- 0.25169 0.25282 0.25811 0.26138 0.26989 Eigenvalues --- 0.27830 0.29583 0.29843 0.30686 0.31510 Eigenvalues --- 0.33002 0.33728 0.34443 0.34505 0.34538 Eigenvalues --- 0.34637 0.34691 0.34798 0.35338 0.35420 Eigenvalues --- 0.35427 0.35472 0.35494 0.35496 0.35666 Eigenvalues --- 0.35799 0.35977 0.36080 0.36588 0.37032 Eigenvalues --- 0.40243 0.40373 0.41140 0.42018 0.42453 Eigenvalues --- 0.43022 0.44624 0.45516 0.46056 0.46739 Eigenvalues --- 0.46880 0.46973 0.47587 0.47747 0.48069 Eigenvalues --- 0.48286 0.49199 0.49411 0.50952 0.51718 Eigenvalues --- 0.52547 0.53986 0.54376 0.56539 0.59630 Eigenvalues --- 0.63463 0.67856 1.26585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.43984548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77755521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D11 -3.13400 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-0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.250994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976747 6.695596 2 9 0 -1.994332 10.815298 2.800161 3 9 0 2.387436 9.359506 -0.035673 4 8 0 1.081008 8.426307 4.480074 5 7 0 1.111718 11.204392 5.090345 6 7 0 2.122925 10.931871 5.939920 7 7 0 2.690434 12.624087 4.552358 8 7 0 -0.489788 7.380847 6.490490 9 7 0 3.765620 4.212188 11.970149 10 6 0 3.042697 11.807997 5.577971 11 6 0 1.467062 12.210279 4.272052 12 6 0 -0.110324 10.433973 5.116348 13 6 0 -0.055212 9.193689 4.184461 14 6 0 -1.352947 8.342990 4.379184 15 6 0 -1.366348 7.119118 3.456257 16 6 0 -1.476125 7.894296 5.808608 17 6 0 -2.183973 7.277371 8.050630 18 6 0 -0.864729 7.031732 7.769225 19 6 0 2.980442 4.692237 11.259923 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115409 6.360097 10.059239 22 6 0 0.815455 5.786423 10.908636 23 6 0 2.015156 5.281927 10.387160 24 6 0 2.268653 5.359961 9.011455 25 6 0 1.327997 5.933001 8.170794 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978593 28 6 0 1.300304 9.719492 0.666066 29 6 0 0.336651 10.505363 0.054535 30 6 0 -0.781839 10.868904 0.796899 31 6 0 -0.894626 10.438575 2.108514 32 1 0 4.000348 11.863024 6.078369 33 1 0 0.811840 12.606950 3.509000 34 1 0 0.897434 7.979328 5.329611 35 1 0 -2.211482 8.977551 4.142627 36 1 0 -2.733964 7.070046 8.957437 37 1 0 -1.029292 6.766736 10.479633 38 1 0 0.623725 5.733881 11.974878 39 1 0 3.197006 4.969310 8.608653 40 1 0 1.518823 5.987091 7.104857 41 1 0 1.958421 8.674988 2.423761 42 1 0 0.460289 10.822974 -0.974646 43 1 0 -1.568517 11.481844 0.371005 44 1 0 -0.941633 11.084348 4.839496 45 1 0 -0.251107 10.109703 6.148897 46 1 0 -0.485587 6.498866 3.638245 47 1 0 -2.260923 6.517502 3.635828 48 1 0 -1.365835 7.427485 2.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441515 3.878644 5.595277 2.844491 0.000000 6 N 5.931753 5.179138 6.184659 3.081329 1.348549 7 N 7.626895 5.318735 5.639088 4.496313 2.190275 8 N 2.553697 5.260953 7.401643 2.757201 4.375469 9 N 9.342770 12.683327 13.135222 9.003731 10.161980 10 C 7.212073 5.837238 6.159341 4.060718 2.081057 11 C 6.590532 4.011693 5.246950 3.809298 1.344500 12 C 4.083908 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712538 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334060 9.519526 4.972829 5.919997 18 C 2.540625 6.346886 8.769923 4.068076 5.337962 19 C 8.183118 11.567532 12.236239 7.969785 9.163186 20 C 3.979654 7.629974 9.466837 4.744394 6.048685 21 C 4.695207 8.722005 10.824414 6.068584 7.047194 22 C 6.069209 9.946449 11.619636 6.954560 7.955795 23 C 6.759192 10.210618 11.198245 6.756731 7.996752 24 C 6.292589 9.301285 9.892472 5.598785 7.132389 25 C 4.977815 7.982380 8.955973 4.460829 6.109297 26 C 5.260946 2.372442 3.624015 2.357488 3.010148 27 C 6.418413 3.621645 2.346607 2.648172 3.654682 28 C 7.588211 4.075509 1.343088 4.033247 4.670625 29 C 7.835509 3.614970 2.350925 4.945901 5.142835 30 C 6.922659 2.342237 3.607737 4.796067 4.704444 31 C 5.602348 1.352646 4.066185 3.684650 3.674671 32 H 7.999577 6.912349 6.800778 4.784152 3.123167 33 H 6.771552 3.403979 5.058962 4.300373 2.134888 34 H 4.096396 4.775264 5.736835 0.977345 3.241019 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036574 6.843719 37 H 4.419060 8.734783 11.356414 6.572842 7.302133 38 H 6.765843 10.809738 12.669221 7.976863 8.806896 39 H 7.118190 9.739822 9.729008 5.785624 7.456753 40 H 4.922033 7.360994 7.944485 3.609839 5.607514 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990265 6.111788 43 H 7.364436 2.554682 4.507690 5.765478 5.434410 44 H 4.146598 2.310725 6.150208 3.359381 2.072097 45 H 3.494407 3.840668 6.765620 2.719067 2.043568 46 H 4.204348 4.648685 5.471307 2.622580 5.177060 47 H 3.462167 4.386394 6.569943 3.940151 5.954600 48 H 4.608856 3.467871 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442878 6.431309 0.000000 9 N 9.176942 11.266752 7.627291 0.000000 10 C 1.320828 1.357194 5.736794 9.953837 0.000000 11 C 2.201424 1.321532 5.663404 11.336382 2.085638 12 C 2.431784 3.599852 3.369545 10.035345 3.470243 13 C 3.293507 4.409257 2.965303 10.001553 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169137 10.357302 6.776942 16 C 4.711397 6.427231 1.304398 8.888105 5.982475 17 C 6.029911 8.036487 2.305430 7.756006 7.345658 18 C 5.242472 7.366264 1.377543 6.858406 6.548456 19 C 8.244440 10.391813 6.482176 1.162487 9.106178 20 C 5.631024 7.867929 2.461142 5.389728 6.855030 21 C 6.548285 8.799776 3.730691 4.829853 7.728842 22 C 7.271399 9.522157 4.875024 3.508347 8.344815 23 C 7.191065 9.402565 5.085690 2.591201 8.171519 24 C 6.364098 8.533989 4.248323 3.508869 7.346096 25 C 5.531493 7.727869 2.867756 4.830973 6.646692 26 C 4.017562 4.363368 4.421439 11.335008 4.647093 27 C 4.389674 4.473327 5.177429 11.500560 4.769584 28 C 5.473582 5.047019 6.526684 12.813684 5.614678 29 C 6.165261 5.500882 7.201883 13.904811 6.287122 30 C 5.906969 5.407478 6.683473 13.777982 6.194161 31 C 4.901900 4.858136 5.358666 12.559365 5.423557 32 H 2.100222 2.150303 6.357757 9.659372 1.081906 33 H 3.230202 2.148954 6.155946 12.279572 3.145742 34 H 3.254507 5.039123 1.905310 8.155648 4.395742 35 H 5.082982 6.123225 3.320565 10.940957 6.138244 36 H 6.899888 8.926151 3.349440 7.712871 8.199926 37 H 6.920535 9.125651 4.072034 5.633697 8.125374 38 H 8.104777 10.336345 5.833602 3.491000 9.146951 39 H 6.620266 8.677889 4.888208 3.492308 7.481743 40 H 5.115942 7.206777 2.520817 5.645304 6.207779 41 H 4.181381 4.545563 4.920042 10.691870 4.576072 42 H 7.112484 6.226180 8.275212 14.906221 7.111673 43 H 6.703881 6.076766 7.445127 14.691530 6.962914 44 H 3.259708 3.955396 4.079934 10.964991 4.116297 45 H 2.521043 4.186136 2.760490 9.208787 3.749575 46 H 5.635030 6.959959 2.985500 9.629241 6.663197 47 H 6.634275 7.914944 3.468628 10.540143 7.738840 48 H 6.076771 6.932285 4.175761 11.318398 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965568 2.518982 1.503247 2.479215 17 C 7.207031 4.782694 4.811566 3.912246 4.669242 18 C 6.669694 4.379740 4.263791 3.667442 4.342919 19 C 10.375047 8.959010 8.918544 8.913519 9.256431 20 C 7.386585 5.359562 5.275882 4.929713 5.473907 21 C 8.379760 6.405361 6.522720 6.142181 6.763159 22 C 9.259307 7.483808 7.588284 7.339737 7.878724 23 C 9.257269 7.670899 7.619828 7.537241 7.927626 24 C 8.368474 6.824733 6.587693 6.593360 6.867903 25 C 7.390789 5.626469 5.332561 5.231808 5.558167 26 C 3.299842 2.514513 1.523586 2.534754 2.994815 27 C 3.724551 3.582690 2.532715 3.619720 3.661286 28 C 4.385768 4.722856 3.806967 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121834 5.092993 30 C 4.351268 4.392920 3.848365 4.420314 4.634084 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585857 4.860543 5.904539 34 H 4.398165 2.662018 1.921868 2.469772 3.061719 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125481 5.740509 5.870849 4.948534 5.668841 37 H 8.625428 6.561855 6.816753 6.309105 7.040283 38 H 10.098934 8.346802 8.551130 8.270988 8.856984 39 H 8.615710 7.279915 6.927899 7.069102 7.210621 40 H 6.837802 5.136442 4.613954 4.607235 4.787272 41 H 4.019439 3.824102 2.724671 3.859930 3.813249 42 H 5.519605 6.130019 5.434767 6.172652 6.057066 43 H 4.996351 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732619 4.175844 46 H 6.069167 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511700 7.359633 28 C 6.122551 8.522672 7.897233 11.845926 8.739210 29 C 6.573673 8.983931 8.545518 12.897394 9.538582 30 C 5.869204 8.214725 7.958900 12.719310 9.088071 31 C 4.527934 6.853056 6.606899 11.479757 7.760381 32 H 6.768702 7.947569 7.061823 8.905554 7.158325 33 H 5.721196 7.616148 7.214115 11.288149 8.079305 34 H 2.422901 4.170343 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825922 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881622 4.632053 2.674491 3.407309 40 H 3.779868 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746003 6.892771 42 H 7.638022 10.050822 9.622082 13.914803 10.608962 43 H 6.515102 8.776846 8.662128 13.614709 9.866076 44 H 3.376579 5.133016 5.001292 9.872366 6.121693 45 H 2.554308 3.921053 3.532124 8.118769 4.475661 46 H 2.763849 4.791631 4.182426 8.565467 5.078070 47 H 2.689320 4.480380 4.393035 9.430287 5.579062 48 H 3.434345 5.703685 5.399192 10.233747 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029843 9.069989 9.021703 7.912357 6.702395 27 C 8.693029 9.599564 9.351459 8.128496 7.044659 28 C 10.075786 10.982456 10.709933 9.465133 8.405905 29 C 10.838897 11.845217 11.698923 10.508769 9.368187 30 C 10.323004 11.429357 11.445986 10.350502 9.120794 31 C 8.969681 10.099952 10.178105 9.135056 7.873467 32 H 7.941598 8.390477 8.112799 7.341089 6.832633 33 H 9.098823 10.063509 10.119931 9.215105 8.157226 34 H 5.100700 5.995087 5.839870 4.722002 3.527770 35 H 6.800800 8.069976 8.397398 7.540826 6.166306 36 H 2.928280 4.248911 5.272155 5.287105 4.290827 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243786 9.035667 8.656316 7.381285 6.398775 42 H 11.916178 12.911443 12.736225 11.525489 10.406912 43 H 11.054668 12.213222 12.312800 11.263157 10.000808 44 H 7.088504 8.245594 8.554955 7.776875 6.541035 45 H 5.419292 6.517930 6.812212 6.091262 4.901681 46 H 6.433152 7.420166 7.299487 6.144455 4.914600 47 H 6.774084 7.930467 8.086530 7.124207 5.812736 48 H 7.825950 8.928226 8.927638 7.816059 6.534592 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616416 5.599620 6.417008 7.180007 7.193853 33 H 3.148714 3.672846 4.081456 4.071339 3.593899 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335370 9.139804 10.509609 11.159113 10.518762 38 H 10.049407 10.624558 12.009666 12.843054 12.381086 39 H 8.133795 8.164813 9.447031 10.583121 10.566926 40 H 5.881161 6.106803 7.445576 8.456911 8.301535 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651433 4.732408 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187475 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461391 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027107 4.973614 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850980 8.752864 8.539057 5.212961 5.205185 37 H 9.142000 8.404794 9.278340 5.630753 6.814904 38 H 11.035609 9.150781 10.906216 7.019724 8.938900 39 H 9.429004 7.387218 9.488362 5.010026 8.078560 40 H 7.113640 6.460513 7.566540 2.739823 5.624307 41 H 3.368901 5.262052 4.237064 3.170741 4.520414 42 H 3.389606 7.959820 4.838309 6.929723 6.060564 43 H 2.135761 7.983205 4.096215 6.552580 4.572748 44 H 2.806688 5.154059 2.676417 3.641913 2.556704 45 H 4.104506 4.599346 3.786180 2.555166 3.024890 46 H 4.246021 7.406213 6.245695 2.639172 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062408 7.870329 5.725512 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305425 0.000000 38 H 4.707904 2.456626 0.000000 39 H 6.301678 4.959124 4.305556 0.000000 40 H 4.763511 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801416 10.082428 7.315670 5.415782 42 H 11.087559 12.242239 13.914587 11.558313 9.475474 43 H 9.723632 11.167245 13.133730 11.531789 9.223271 44 H 6.023661 7.103562 9.054916 8.290269 6.096534 45 H 4.826177 5.525963 7.338610 6.660595 4.587203 46 H 5.803037 6.868184 8.444834 6.372283 4.036950 47 H 5.371088 6.958211 8.858612 7.544195 5.157710 48 H 6.700422 8.105698 9.917321 8.081534 5.697119 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529724 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490509 6.393070 6.056208 4.762103 4.404145 47 H 4.891494 6.870120 5.981904 4.903613 4.822736 48 H 3.550661 5.128922 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562737106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000023 0.000004 -0.000007 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2352 1315. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 0.000000610 0.000000279 2 9 0.000000329 0.000001080 0.000000642 3 9 -0.000000325 0.000000453 -0.000000076 4 8 -0.000000106 -0.000000036 -0.000000077 5 7 0.000000645 -0.000000142 0.000000441 6 7 0.000000632 -0.000000510 0.000000228 7 7 0.000001050 -0.000000424 0.000000494 8 7 -0.000000177 0.000000049 -0.000000244 9 7 -0.000000426 -0.000002078 -0.000001112 10 6 0.000000854 -0.000000722 0.000000325 11 6 0.000000795 -0.000000150 0.000000553 12 6 0.000000467 0.000000201 0.000000391 13 6 0.000000022 0.000000355 0.000000144 14 6 -0.000000189 0.000000594 0.000000138 15 6 -0.000000572 0.000000826 -0.000000083 16 6 -0.000000095 0.000000414 0.000000143 17 6 -0.000000162 0.000000203 0.000000052 18 6 -0.000000163 -0.000000061 -0.000000212 19 6 -0.000000591 -0.000001608 -0.000001153 20 6 -0.000000190 -0.000000546 -0.000000378 21 6 -0.000000090 -0.000000741 -0.000000219 22 6 -0.000000035 -0.000001184 -0.000000582 23 6 -0.000000240 -0.000001383 -0.000000680 24 6 -0.000000443 -0.000001145 -0.000000602 25 6 -0.000000318 -0.000000757 -0.000000611 26 6 0.000000027 0.000000555 0.000000209 27 6 -0.000000196 0.000000417 0.000000083 28 6 -0.000000207 0.000000627 0.000000138 29 6 -0.000000033 0.000000969 0.000000347 30 6 0.000000110 0.000001135 0.000000565 31 6 0.000000174 0.000000907 0.000000490 32 1 0.000000924 -0.000001058 0.000000225 33 1 0.000000857 0.000000239 0.000000676 34 1 -0.000000135 -0.000000122 -0.000000164 35 1 -0.000000015 0.000000888 0.000000350 36 1 -0.000000036 0.000000156 0.000000054 37 1 0.000000039 -0.000000578 -0.000000183 38 1 -0.000000083 -0.000001263 -0.000000567 39 1 -0.000000610 -0.000001274 -0.000000954 40 1 -0.000000481 -0.000000578 -0.000000585 41 1 -0.000000277 0.000000130 -0.000000141 42 1 -0.000000069 0.000001135 0.000000396 43 1 0.000000240 0.000001418 0.000000722 44 1 0.000000606 0.000000443 0.000000618 45 1 0.000000485 0.000000029 0.000000325 46 1 -0.000000711 0.000000543 -0.000000282 47 1 -0.000000700 0.000001003 -0.000000099 48 1 -0.000000598 0.000000983 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000042 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 108 DE= -5.41D-11 DEPred=-6.25D-12 R= 8.66D+00 Trust test= 8.66D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 Eigenvalues --- 0.00174 0.00298 0.00324 0.00414 0.00622 Eigenvalues --- 0.00805 0.00956 0.01131 0.01415 0.01637 Eigenvalues --- 0.01807 0.01926 0.02048 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02188 0.02193 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02253 0.02262 0.02275 0.02298 0.02419 Eigenvalues --- 0.02499 0.02526 0.03238 0.04661 0.04685 Eigenvalues --- 0.04898 0.05151 0.05475 0.05556 0.05595 Eigenvalues --- 0.05796 0.05966 0.06750 0.06914 0.07288 Eigenvalues --- 0.07452 0.08523 0.08593 0.09839 0.12793 Eigenvalues --- 0.15153 0.15605 0.15764 0.15845 0.15962 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16018 0.16082 0.16188 0.16913 0.18332 Eigenvalues --- 0.18993 0.19358 0.20969 0.22015 0.22074 Eigenvalues --- 0.22386 0.22965 0.23286 0.23396 0.23996 Eigenvalues --- 0.24356 0.24544 0.24827 0.24957 0.25007 Eigenvalues --- 0.25168 0.25284 0.25810 0.26114 0.27016 Eigenvalues --- 0.27835 0.29585 0.29858 0.30708 0.31519 Eigenvalues --- 0.33009 0.33729 0.34438 0.34505 0.34535 Eigenvalues --- 0.34619 0.34690 0.34798 0.35338 0.35420 Eigenvalues --- 0.35426 0.35472 0.35495 0.35496 0.35666 Eigenvalues --- 0.35798 0.35977 0.36074 0.36600 0.37030 Eigenvalues --- 0.40252 0.40355 0.41090 0.42012 0.42455 Eigenvalues --- 0.43031 0.44609 0.45516 0.46062 0.46744 Eigenvalues --- 0.46879 0.46979 0.47589 0.47739 0.48068 Eigenvalues --- 0.48283 0.49182 0.49412 0.50924 0.51668 Eigenvalues --- 0.52530 0.53985 0.54368 0.56553 0.59632 Eigenvalues --- 0.63500 0.67859 1.26565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.79300061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74451436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 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 0.000186 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.721060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976753 6.695602 2 9 0 -1.994332 10.815304 2.800160 3 9 0 2.387425 9.359486 -0.035679 4 8 0 1.081006 8.426312 4.480076 5 7 0 1.111727 11.204393 5.090340 6 7 0 2.122924 10.931876 5.939928 7 7 0 2.690459 12.624067 4.552345 8 7 0 -0.489789 7.380857 6.490496 9 7 0 3.765624 4.212189 11.970147 10 6 0 3.042707 11.807990 5.577975 11 6 0 1.467086 12.210264 4.272035 12 6 0 -0.110321 10.433982 5.116345 13 6 0 -0.055214 9.193695 4.184462 14 6 0 -1.352950 8.343000 4.379190 15 6 0 -1.366357 7.119126 3.456265 16 6 0 -1.476126 7.894307 5.808614 17 6 0 -2.183975 7.277373 8.050634 18 6 0 -0.864730 7.031736 7.769229 19 6 0 2.980445 4.692239 11.259921 20 6 0 0.122832 6.437036 8.679358 21 6 0 -0.115433 6.360044 10.059234 22 6 0 0.815432 5.786369 10.908630 23 6 0 2.015158 5.281928 10.387160 24 6 0 2.268679 5.360016 9.011463 25 6 0 1.328021 5.933055 8.170803 26 6 0 0.069224 9.646552 2.735065 27 6 0 1.185621 9.289121 1.978590 28 6 0 1.300295 9.719479 0.666061 29 6 0 0.336643 10.505351 0.054529 30 6 0 -0.781843 10.868899 0.796895 31 6 0 -0.894628 10.438575 2.108512 32 1 0 4.000354 11.863016 6.078379 33 1 0 0.811875 12.606928 3.508971 34 1 0 0.897432 7.979335 5.329613 35 1 0 -2.211485 8.977562 4.142635 36 1 0 -2.733967 7.070047 8.957439 37 1 0 -1.029338 6.766638 10.479626 38 1 0 0.623682 5.733785 11.974866 39 1 0 3.197051 4.969407 8.608665 40 1 0 1.518866 5.987186 7.104872 41 1 0 1.958414 8.674980 2.423759 42 1 0 0.460280 10.822957 -0.974653 43 1 0 -1.568520 11.481839 0.371000 44 1 0 -0.941626 11.084361 4.839491 45 1 0 -0.251106 10.109716 6.148895 46 1 0 -0.485597 6.498873 3.638251 47 1 0 -2.260932 6.517512 3.635840 48 1 0 -1.365847 7.427492 2.407931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916611 0.000000 3 F 8.710064 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441522 3.878649 5.595280 2.844486 0.000000 6 N 5.931753 5.179143 6.184678 3.081333 1.348549 7 N 7.626903 5.318744 5.639085 4.496299 2.190276 8 N 2.553697 5.260955 7.401641 2.757201 4.375467 9 N 9.342771 12.683331 13.135218 9.003731 10.161980 10 C 7.212075 5.837245 6.159356 4.060714 2.081057 11 C 6.590544 4.011700 5.246937 3.809282 1.344500 12 C 4.083917 3.009919 5.825515 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874923 2.437470 3.842908 15 C 3.712533 3.806121 5.594977 2.957450 5.049803 16 C 1.734592 4.225111 7.157481 2.930352 4.262578 17 C 1.713029 6.334066 9.519524 4.972831 5.920006 18 C 2.540625 6.346891 8.769921 4.068078 5.337967 19 C 8.183119 11.567536 12.236235 7.969785 9.163186 20 C 3.979654 7.629979 9.466835 4.744396 6.048691 21 C 4.695207 8.722027 10.824427 6.068603 7.047237 22 C 6.069208 9.946468 11.619648 6.954576 7.955832 23 C 6.759194 10.210623 11.198243 6.756733 7.996754 24 C 6.292592 9.301274 9.892454 5.598769 7.132355 25 C 4.977818 7.982367 8.955954 4.460809 6.109258 26 C 5.260948 2.372442 3.624014 2.357488 3.010150 27 C 6.418413 3.621645 2.346607 2.648172 3.654684 28 C 7.588211 4.075509 1.343088 4.033246 4.670629 29 C 7.835510 3.614970 2.350925 4.945901 5.142841 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999576 6.912357 6.800802 4.784151 3.123167 33 H 6.771570 3.403986 5.058930 4.300352 2.134888 34 H 4.096396 4.775264 5.736833 0.977344 3.241014 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244729 10.599357 6.036576 6.843729 37 H 4.419058 8.734821 11.356442 6.572874 7.302207 38 H 6.765841 10.809767 12.669242 7.976887 8.806954 39 H 7.118194 9.739799 9.728976 5.785593 7.456691 40 H 4.922039 7.360966 7.944449 3.609793 5.607436 41 H 6.555247 4.510749 2.588713 2.249471 3.771666 42 H 8.869206 4.502709 2.595632 5.990264 6.111793 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146613 2.310725 6.150208 3.359381 2.072098 45 H 3.494415 3.840665 6.765622 2.719067 2.043568 46 H 4.204343 4.648683 5.471300 2.622582 5.177058 47 H 3.462158 4.386394 6.569939 3.940152 5.954599 48 H 4.608851 3.467868 4.877590 3.358350 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442874 6.431302 0.000000 9 N 9.176939 11.266741 7.627291 0.000000 10 C 1.320828 1.357194 5.736787 9.953827 0.000000 11 C 2.201424 1.321532 5.663400 11.336376 2.085638 12 C 2.431783 3.599852 3.369549 10.035351 3.470243 13 C 3.293511 4.409252 2.965304 10.001555 4.286435 14 C 4.606504 5.891237 2.475556 10.044204 5.724076 15 C 5.734172 6.925570 3.169137 10.357302 6.776942 16 C 4.711393 6.427229 1.304398 8.888105 5.982471 17 C 6.029913 8.036496 2.305430 7.756008 7.345661 18 C 5.242472 7.366266 1.377543 6.858406 6.548455 19 C 8.244437 10.391803 6.482176 1.162487 9.106169 20 C 5.631024 7.867929 2.461142 5.389728 6.855027 21 C 6.548326 8.799820 3.730697 4.829852 7.728884 22 C 7.271435 9.522194 4.875028 3.508347 8.344852 23 C 7.191064 9.402558 5.085691 2.591201 8.171512 24 C 6.364055 8.533936 4.248319 3.508869 7.346042 25 C 5.531445 7.727814 2.867751 4.830973 6.646636 26 C 4.017572 4.363367 4.421440 11.335009 4.647101 27 C 4.389690 4.473322 5.177428 11.500559 4.769595 28 C 5.473600 5.047018 6.526683 12.813682 5.614692 29 C 6.165277 5.500887 7.201883 13.904810 6.287137 30 C 5.906981 5.407486 6.683474 13.777983 6.194175 31 C 4.901909 4.858142 5.358667 12.559366 5.423567 32 H 2.100222 2.150303 6.357749 9.659357 1.081906 33 H 3.230202 2.148954 6.155943 12.279568 3.145742 34 H 3.254507 5.039110 1.905309 8.155649 4.395735 35 H 5.082982 6.123227 3.320565 10.940958 6.138245 36 H 6.899890 8.926163 3.349440 7.712875 8.199929 37 H 6.920609 9.125734 4.072043 5.633695 8.125452 38 H 8.104836 10.336410 5.833608 3.490999 9.147014 39 H 6.620192 8.677798 4.888202 3.492309 7.481652 40 H 5.115851 7.206678 2.520807 5.645303 6.207677 41 H 4.181397 4.545553 4.920040 10.691868 4.576081 42 H 7.112501 6.226187 8.275211 14.906220 7.111690 43 H 6.703892 6.076778 7.445129 14.691532 6.962928 44 H 3.259705 3.955400 4.079941 10.964999 4.116298 45 H 2.521038 4.186136 2.760495 9.208796 3.749572 46 H 5.635035 6.959950 2.985501 9.629242 6.663196 47 H 6.634276 7.914939 3.468627 10.540141 7.738839 48 H 6.076778 6.932281 4.175762 11.318398 6.976624 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380053 1.552339 0.000000 14 C 4.787465 2.541600 1.563880 0.000000 15 C 5.883330 3.914303 2.559923 1.532918 0.000000 16 C 5.445279 2.965571 2.518983 1.503247 2.479214 17 C 7.207043 4.782706 4.811570 3.912245 4.669236 18 C 6.669699 4.379749 4.263794 3.667443 4.342917 19 C 10.375043 8.959017 8.918546 8.913519 9.256431 20 C 7.386588 5.359571 5.275885 4.929714 5.473905 21 C 8.379805 6.405400 6.522742 6.142187 6.763152 22 C 9.259345 7.483842 7.588302 7.339743 7.878717 23 C 9.257267 7.670907 7.619831 7.537242 7.927625 24 C 8.368431 6.824714 6.587679 6.593356 6.867909 25 C 7.390744 5.626445 5.332544 5.231804 5.558175 26 C 3.299835 2.514513 1.523586 2.534754 2.994813 27 C 3.724538 3.582691 2.532715 3.619719 3.661283 28 C 4.385758 4.722857 3.806967 4.766732 4.653827 29 C 4.687428 5.082012 4.350900 5.121834 5.092989 30 C 4.351269 4.392920 3.848364 4.420313 4.634081 31 C 3.660247 3.108411 2.562013 3.123696 3.613545 32 H 3.130640 4.457050 5.211509 6.628395 7.627684 33 H 1.081162 2.855835 3.585846 4.860539 5.904528 34 H 4.398152 2.662018 1.921868 2.469772 3.061720 35 H 4.898876 2.735719 2.167480 1.093485 2.153864 36 H 8.125496 5.740521 5.870853 4.948533 5.668835 37 H 8.625508 6.561920 6.816789 6.309117 7.040272 38 H 10.098997 8.346851 8.551157 8.270996 8.856974 39 H 8.615634 7.279876 6.927872 7.069095 7.210632 40 H 6.837715 5.136388 4.613916 4.607225 4.787288 41 H 4.019423 3.824103 2.724671 3.859929 3.813246 42 H 5.519602 6.130019 5.434767 6.172651 6.057062 43 H 4.996356 5.073721 4.697679 5.095524 5.347242 44 H 2.718742 1.091196 2.188472 2.810005 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175844 46 H 6.069155 4.220270 2.783099 2.168432 1.092506 47 H 6.834493 4.706990 3.511144 2.170116 1.092910 48 H 5.863046 4.236843 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534328 1.468769 4.227242 0.000000 21 C 4.719451 3.025695 2.501348 3.715869 1.402411 22 C 5.975349 4.403143 3.772230 2.451083 2.423368 23 C 6.322710 5.203256 4.267217 1.428714 2.798528 24 C 5.541158 4.942223 3.762452 2.451143 2.423824 25 C 4.158086 3.762412 2.485260 3.716555 1.401822 26 C 3.860722 6.240608 5.749117 10.280739 6.755627 27 C 4.868212 7.229870 6.544556 10.511699 7.359633 28 C 6.122550 8.522672 7.897233 11.845924 8.739210 29 C 6.573673 8.983933 8.545519 12.897394 9.538584 30 C 5.869205 8.214729 7.958903 12.719311 9.088073 31 C 4.527935 6.853060 6.606903 11.479759 7.760384 32 H 6.768696 7.947567 7.061818 8.905540 7.158319 33 H 5.721198 7.616166 7.214123 11.288146 8.079311 34 H 2.422900 4.170344 3.155136 7.093130 3.768220 35 H 2.118887 4.261907 4.330378 9.796728 5.699576 36 H 3.489508 1.080635 2.215256 6.603779 2.939274 37 H 4.825930 2.737524 2.728301 4.581523 2.162660 38 H 6.862923 5.066083 4.646227 2.674003 3.406726 39 H 6.183357 5.881628 4.632054 2.674491 3.407310 40 H 3.779863 4.033618 2.685886 4.591028 2.151809 41 H 4.884952 7.125616 6.264538 9.746001 6.892770 42 H 7.638021 10.050823 9.622083 13.914802 10.608963 43 H 6.515104 8.776850 8.662132 13.614711 9.866079 44 H 3.376587 5.133033 5.001305 9.872375 6.121706 45 H 2.554310 3.921066 3.532135 8.118779 4.475674 46 H 2.763849 4.791625 4.182423 8.565467 5.078068 47 H 2.689318 4.480370 4.393030 9.430285 5.579057 48 H 3.434345 5.703680 5.399190 10.233748 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789600 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029862 9.070005 9.021705 7.912343 6.702379 27 C 8.693045 9.599579 9.351458 8.128479 7.044640 28 C 10.075802 10.982470 10.709932 9.465116 8.405887 29 C 10.838914 11.845232 11.698924 10.508753 9.368171 30 C 10.323023 11.429374 11.445988 10.350488 9.120779 31 C 8.969702 10.099970 10.178108 9.135043 7.873453 32 H 7.941638 8.390511 8.112787 7.341027 6.832572 33 H 9.098869 10.063548 10.119931 9.215066 8.157185 34 H 5.100717 5.995102 5.839871 4.721988 3.527751 35 H 6.800807 8.069983 8.397399 7.540822 6.166300 36 H 2.928272 4.248907 5.272159 5.287116 4.290838 37 H 1.085021 2.132639 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873847 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243801 9.035680 8.656314 7.381266 6.398755 42 H 11.916195 12.911458 12.736225 11.525473 10.406896 43 H 11.054688 12.213240 12.312802 11.263144 10.000794 44 H 7.088546 8.245630 8.554966 7.776859 6.541016 45 H 5.419336 6.517968 6.812223 6.091245 4.901658 46 H 6.433143 7.420158 7.299487 6.144464 4.914610 47 H 6.774065 7.930451 8.086528 7.124219 5.812750 48 H 7.825945 8.928221 8.927639 7.816065 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616426 5.599636 6.417029 7.180028 7.193870 33 H 3.148696 3.672818 4.081428 4.071319 3.593889 34 H 3.193309 3.609425 4.993908 5.875521 5.631614 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294806 8.306130 9.593837 10.024558 9.210676 37 H 8.335405 9.139834 10.509639 11.159145 10.518797 38 H 10.049433 10.624581 12.009689 12.843078 12.381112 39 H 8.133767 8.164782 9.447001 10.583092 10.566899 40 H 5.881125 6.106765 7.445540 8.456878 8.301503 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321363 3.651428 4.732402 5.437923 5.220938 47 H 4.003987 4.723031 5.635115 5.956177 5.402026 48 H 2.662832 3.187473 3.923727 4.232043 3.844448 31 32 33 34 35 31 C 0.000000 32 H 6.461403 0.000000 33 H 3.094381 4.161931 0.000000 34 H 4.431121 5.027102 4.973598 0.000000 35 H 2.829545 7.117576 4.765977 3.474296 0.000000 36 H 7.850984 8.752863 8.539078 5.212963 5.205184 37 H 9.142036 8.404870 9.278421 5.630782 6.814918 38 H 11.035636 9.150844 10.906278 7.019745 8.938909 39 H 9.428978 7.387116 9.488292 5.010000 8.078551 40 H 7.113608 6.460406 7.566460 2.739777 5.624296 41 H 3.368901 5.262066 4.237033 3.170740 4.520414 42 H 3.389606 7.959843 4.838290 6.929722 6.060565 43 H 2.135762 7.983222 4.096213 6.552579 4.572749 44 H 2.806687 5.154058 2.676427 3.641914 2.556707 45 H 4.104505 4.599342 3.786185 2.555168 3.024886 46 H 4.246017 7.406214 6.245677 2.639174 3.062187 47 H 4.424280 8.587439 6.821966 3.870537 2.512196 48 H 3.062405 7.870335 5.725498 3.736735 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305400 0.000000 38 H 4.707894 2.456624 0.000000 39 H 6.301691 4.959123 4.305556 0.000000 40 H 4.763526 4.299983 4.958065 2.472565 0.000000 41 H 8.202635 8.801444 10.082449 7.315637 5.415741 42 H 11.087560 12.242270 13.914611 11.558284 9.475441 43 H 9.723637 11.167280 13.133757 11.531763 9.223242 44 H 6.023678 7.103629 9.054967 8.290234 6.096487 45 H 4.826189 5.526034 7.338663 6.660558 4.587150 46 H 5.803031 6.868170 8.444822 6.372298 4.036973 47 H 5.371077 6.958182 8.858588 7.544216 5.157742 48 H 6.700416 8.105691 9.917314 8.081542 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529723 0.000000 45 H 4.562574 7.194422 6.082957 1.772368 0.000000 46 H 3.490504 6.393064 6.056204 4.762105 4.404146 47 H 4.891491 6.870116 5.981902 4.903616 4.822735 48 H 3.550660 5.128918 4.541795 4.411932 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562189597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000038 -0.000006 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3288. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2360 1273. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3101 756. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 0.000000614 0.000000240 2 9 0.000000315 0.000001081 0.000000657 3 9 -0.000000360 0.000000481 -0.000000065 4 8 -0.000000099 -0.000000006 -0.000000285 5 7 0.000000613 -0.000000111 0.000000286 6 7 0.000000779 -0.000000533 0.000000413 7 7 0.000000856 -0.000000476 0.000000457 8 7 -0.000000293 0.000000064 -0.000000110 9 7 -0.000000494 -0.000002032 -0.000001179 10 6 0.000000835 -0.000000809 0.000000270 11 6 0.000000887 0.000000042 0.000000642 12 6 0.000000490 0.000000037 0.000000354 13 6 0.000000095 0.000000441 0.000000161 14 6 -0.000000139 0.000000595 0.000000149 15 6 -0.000000550 0.000000777 -0.000000055 16 6 -0.000000025 0.000000380 0.000000015 17 6 0.000000002 0.000000224 -0.000000036 18 6 -0.000000143 -0.000000213 0.000000033 19 6 -0.000000200 -0.000001867 -0.000000791 20 6 -0.000000214 -0.000000507 -0.000000313 21 6 -0.000000111 -0.000000685 -0.000000514 22 6 -0.000000158 -0.000001073 -0.000000561 23 6 -0.000000434 -0.000001273 -0.000000752 24 6 -0.000000506 -0.000001126 -0.000000924 25 6 -0.000000437 -0.000000745 -0.000000532 26 6 0.000000003 0.000000555 0.000000262 27 6 -0.000000100 0.000000398 0.000000000 28 6 -0.000000216 0.000000605 0.000000162 29 6 -0.000000027 0.000000997 0.000000348 30 6 0.000000166 0.000001123 0.000000495 31 6 0.000000088 0.000000957 0.000000473 32 1 0.000000923 -0.000001051 0.000000219 33 1 0.000000848 0.000000229 0.000000705 34 1 -0.000000215 -0.000000167 0.000000013 35 1 -0.000000025 0.000000929 0.000000337 36 1 0.000000032 0.000000152 0.000000062 37 1 0.000000079 -0.000000530 -0.000000176 38 1 -0.000000029 -0.000001246 -0.000000506 39 1 -0.000000582 -0.000001341 -0.000000920 40 1 -0.000000507 -0.000000627 -0.000000585 41 1 -0.000000275 0.000000138 -0.000000140 42 1 -0.000000065 0.000001125 0.000000419 43 1 0.000000234 0.000001412 0.000000741 44 1 0.000000594 0.000000460 0.000000540 45 1 0.000000477 0.000000047 0.000000399 46 1 -0.000000719 0.000000555 -0.000000287 47 1 -0.000000724 0.000000991 -0.000000100 48 1 -0.000000597 0.000001010 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000047 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 109 DE= 2.09D-11 DEPred=-1.72D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 Eigenvalues --- 0.00179 0.00293 0.00323 0.00411 0.00608 Eigenvalues --- 0.00811 0.00959 0.01139 0.01412 0.01638 Eigenvalues --- 0.01807 0.01926 0.02050 0.02071 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02188 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02297 0.02420 Eigenvalues --- 0.02499 0.02527 0.03240 0.04660 0.04686 Eigenvalues --- 0.04933 0.05156 0.05475 0.05553 0.05597 Eigenvalues --- 0.05817 0.05980 0.06747 0.06920 0.07300 Eigenvalues --- 0.07447 0.08529 0.08596 0.09852 0.12788 Eigenvalues --- 0.15106 0.15607 0.15778 0.15851 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16018 0.16083 0.16185 0.16892 0.18403 Eigenvalues --- 0.19008 0.19359 0.20959 0.22028 0.22158 Eigenvalues --- 0.22425 0.22966 0.23284 0.23400 0.23990 Eigenvalues --- 0.24364 0.24545 0.24826 0.24957 0.25009 Eigenvalues --- 0.25168 0.25282 0.25808 0.26140 0.26981 Eigenvalues --- 0.27827 0.29586 0.29856 0.30678 0.31512 Eigenvalues --- 0.33002 0.33718 0.34444 0.34505 0.34538 Eigenvalues --- 0.34628 0.34689 0.34798 0.35338 0.35420 Eigenvalues --- 0.35428 0.35469 0.35495 0.35497 0.35666 Eigenvalues --- 0.35799 0.35977 0.36083 0.36588 0.37033 Eigenvalues --- 0.40243 0.40347 0.41134 0.42024 0.42454 Eigenvalues --- 0.43022 0.44631 0.45516 0.46058 0.46735 Eigenvalues --- 0.46873 0.46974 0.47581 0.47730 0.48065 Eigenvalues --- 0.48280 0.49195 0.49397 0.50935 0.51736 Eigenvalues --- 0.52550 0.53992 0.54379 0.56538 0.59622 Eigenvalues --- 0.63459 0.67871 1.26585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-4.19441815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79179527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 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2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 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0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.766997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976747 6.695596 2 9 0 -1.994331 10.815298 2.800161 3 9 0 2.387437 9.359506 -0.035673 4 8 0 1.081008 8.426307 4.480074 5 7 0 1.111718 11.204393 5.090344 6 7 0 2.122926 10.931871 5.939918 7 7 0 2.690432 12.624089 4.552357 8 7 0 -0.489788 7.380847 6.490490 9 7 0 3.765619 4.212186 11.970150 10 6 0 3.042698 11.807999 5.577969 11 6 0 1.467060 12.210281 4.272052 12 6 0 -0.110324 10.433972 5.116348 13 6 0 -0.055211 9.193689 4.184461 14 6 0 -1.352947 8.342990 4.379184 15 6 0 -1.366347 7.119117 3.456257 16 6 0 -1.476124 7.894296 5.808608 17 6 0 -2.183973 7.277371 8.050630 18 6 0 -0.864729 7.031732 7.769225 19 6 0 2.980441 4.692236 11.259923 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115409 6.360097 10.059239 22 6 0 0.815455 5.786423 10.908636 23 6 0 2.015155 5.281926 10.387160 24 6 0 2.268653 5.359960 9.011456 25 6 0 1.327996 5.933000 8.170795 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978593 28 6 0 1.300304 9.719492 0.666066 29 6 0 0.336651 10.505363 0.054535 30 6 0 -0.781839 10.868904 0.796899 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000349 11.863025 6.078365 33 1 0 0.811837 12.606952 3.509001 34 1 0 0.897434 7.979328 5.329611 35 1 0 -2.211482 8.977551 4.142627 36 1 0 -2.733963 7.070046 8.957437 37 1 0 -1.029292 6.766737 10.479633 38 1 0 0.623725 5.733881 11.974878 39 1 0 3.197006 4.969308 8.608653 40 1 0 1.518822 5.987091 7.104857 41 1 0 1.958422 8.674988 2.423761 42 1 0 0.460289 10.822973 -0.974646 43 1 0 -1.568517 11.481844 0.371005 44 1 0 -0.941633 11.084347 4.839497 45 1 0 -0.251107 10.109703 6.148898 46 1 0 -0.485587 6.498866 3.638246 47 1 0 -2.260923 6.517502 3.635828 48 1 0 -1.365834 7.427485 2.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441515 3.878644 5.595276 2.844492 0.000000 6 N 5.931754 5.179138 6.184657 3.081329 1.348549 7 N 7.626895 5.318733 5.639089 4.496315 2.190275 8 N 2.553697 5.260953 7.401643 2.757201 4.375469 9 N 9.342770 12.683328 13.135223 9.003732 10.161982 10 C 7.212073 5.837237 6.159339 4.060719 2.081057 11 C 6.590531 4.011692 5.246952 3.809300 1.344500 12 C 4.083908 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712538 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334060 9.519526 4.972829 5.919997 18 C 2.540625 6.346886 8.769923 4.068076 5.337962 19 C 8.183118 11.567532 12.236239 7.969785 9.163188 20 C 3.979654 7.629974 9.466837 4.744394 6.048687 21 C 4.695208 8.722005 10.824414 6.068584 7.047195 22 C 6.069209 9.946449 11.619637 6.954561 7.955796 23 C 6.759192 10.210619 11.198246 6.756732 7.996754 24 C 6.292589 9.301286 9.892473 5.598786 7.132391 25 C 4.977815 7.982380 8.955974 4.460829 6.109299 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670625 29 C 7.835508 3.614970 2.350925 4.945901 5.142835 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602347 1.352646 4.066185 3.684650 3.674670 32 H 7.999578 6.912347 6.800776 4.784153 3.123167 33 H 6.771551 3.403977 5.058965 4.300375 2.134888 34 H 4.096396 4.775264 5.736835 0.977345 3.241020 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036574 6.843719 37 H 4.419060 8.734783 11.356415 6.572842 7.302133 38 H 6.765843 10.809738 12.669222 7.976863 8.806897 39 H 7.118190 9.739823 9.729009 5.785624 7.456755 40 H 4.922033 7.360994 7.944486 3.609840 5.607516 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990265 6.111787 43 H 7.364436 2.554682 4.507690 5.765478 5.434409 44 H 4.146598 2.310725 6.150208 3.359381 2.072097 45 H 3.494408 3.840668 6.765620 2.719067 2.043569 46 H 4.204347 4.648685 5.471308 2.622580 5.177060 47 H 3.462167 4.386394 6.569943 3.940151 5.954600 48 H 4.608856 3.467871 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442879 6.431310 0.000000 9 N 9.176944 11.266757 7.627291 0.000000 10 C 1.320828 1.357194 5.736795 9.953842 0.000000 11 C 2.201424 1.321532 5.663405 11.336384 2.085638 12 C 2.431784 3.599852 3.369545 10.035345 3.470243 13 C 3.293507 4.409257 2.965303 10.001553 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169137 10.357301 6.776942 16 C 4.711397 6.427231 1.304397 8.888105 5.982475 17 C 6.029913 8.036488 2.305430 7.756006 7.345660 18 C 5.242474 7.366266 1.377543 6.858405 6.548458 19 C 8.244443 10.391816 6.482176 1.162487 9.106182 20 C 5.631026 7.867932 2.461142 5.389728 6.855033 21 C 6.548287 8.799778 3.730691 4.829853 7.728845 22 C 7.271402 9.522159 4.875024 3.508347 8.344819 23 C 7.191068 9.402569 5.085690 2.591201 8.171523 24 C 6.364100 8.533993 4.248323 3.508869 7.346099 25 C 5.531495 7.727872 2.867756 4.830973 6.646695 26 C 4.017560 4.363368 4.421440 11.335008 4.647092 27 C 4.389673 4.473328 5.177429 11.500561 4.769583 28 C 5.473581 5.047019 6.526684 12.813685 5.614676 29 C 6.165259 5.500881 7.201883 13.904811 6.287120 30 C 5.906968 5.407477 6.683474 13.777983 6.194160 31 C 4.901899 4.858135 5.358666 12.559365 5.423555 32 H 2.100222 2.150303 6.357759 9.659377 1.081906 33 H 3.230202 2.148954 6.155946 12.279575 3.145742 34 H 3.254507 5.039125 1.905310 8.155648 4.395743 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899890 8.926152 3.349440 7.712871 8.199927 37 H 6.920537 9.125652 4.072034 5.633697 8.125376 38 H 8.104779 10.336347 5.833602 3.491000 9.146954 39 H 6.620268 8.677893 4.888208 3.492308 7.481747 40 H 5.115944 7.206780 2.520817 5.645304 6.207782 41 H 4.181380 4.545564 4.920043 10.691871 4.576072 42 H 7.112482 6.226179 8.275212 14.906222 7.111671 43 H 6.703880 6.076765 7.445127 14.691531 6.962912 44 H 3.259708 3.955395 4.079933 10.964991 4.116297 45 H 2.521044 4.186136 2.760490 9.208787 3.749575 46 H 5.635030 6.959961 2.985500 9.629241 6.663198 47 H 6.634275 7.914944 3.468628 10.540142 7.738840 48 H 6.076771 6.932285 4.175761 11.318397 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207031 4.782694 4.811566 3.912246 4.669242 18 C 6.669695 4.379740 4.263791 3.667442 4.342919 19 C 10.375050 8.959010 8.918544 8.913519 9.256431 20 C 7.386586 5.359562 5.275882 4.929713 5.473907 21 C 8.379761 6.405361 6.522720 6.142181 6.763159 22 C 9.259309 7.483808 7.588284 7.339738 7.878724 23 C 9.257271 7.670900 7.619829 7.537241 7.927626 24 C 8.368476 6.824734 6.587693 6.593360 6.867903 25 C 7.390791 5.626469 5.332562 5.231808 5.558167 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724552 3.582690 2.532715 3.619720 3.661286 28 C 4.385769 4.722856 3.806967 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627683 33 H 1.081162 2.855834 3.585858 4.860543 5.904540 34 H 4.398167 2.662018 1.921868 2.469772 3.061719 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125481 5.740509 5.870849 4.948534 5.668841 37 H 8.625428 6.561855 6.816753 6.309105 7.040283 38 H 10.098936 8.346803 8.551130 8.270988 8.856984 39 H 8.615713 7.279916 6.927899 7.069102 7.210621 40 H 6.837804 5.136443 4.613954 4.607235 4.787272 41 H 4.019441 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434767 6.172652 6.057066 43 H 4.996350 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280739 6.755624 27 C 4.868213 7.229870 6.544557 10.511701 7.359633 28 C 6.122551 8.522672 7.897233 11.845926 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869204 8.214725 7.958900 12.719310 9.088071 31 C 4.527934 6.853055 6.606899 11.479757 7.760381 32 H 6.768703 7.947571 7.061826 8.905559 7.158329 33 H 5.721196 7.616147 7.214115 11.288151 8.079306 34 H 2.422901 4.170343 3.155134 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939271 37 H 4.825922 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881621 4.632053 2.674491 3.407309 40 H 3.779868 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264540 9.746004 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776845 8.662128 13.614709 9.866076 44 H 3.376579 5.133016 5.001291 9.872366 6.121693 45 H 2.554308 3.921053 3.532124 8.118770 4.475662 46 H 2.763849 4.791631 4.182426 8.565467 5.078070 47 H 2.689320 4.480380 4.393035 9.430286 5.579062 48 H 3.434345 5.703685 5.399192 10.233747 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029843 9.069989 9.021704 7.912358 6.702396 27 C 8.693029 9.599565 9.351459 8.128497 7.044659 28 C 10.075787 10.982457 10.709934 9.465134 8.405905 29 C 10.838897 11.845217 11.698924 10.508769 9.368188 30 C 10.323004 11.429357 11.445987 10.350503 9.120795 31 C 8.969681 10.099952 10.178105 9.135056 7.873468 32 H 7.941601 8.390481 8.112803 7.341093 6.832637 33 H 9.098824 10.063510 10.119933 9.215107 8.157228 34 H 5.100700 5.995088 5.839870 4.722003 3.527771 35 H 6.800800 8.069976 8.397398 7.540826 6.166306 36 H 2.928280 4.248911 5.272154 5.287105 4.290827 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243786 9.035668 8.656317 7.381286 6.398776 42 H 11.916178 12.911443 12.736226 11.525490 10.406913 43 H 11.054668 12.213222 12.312800 11.263157 10.000808 44 H 7.088504 8.245594 8.554955 7.776875 6.541035 45 H 5.419292 6.517930 6.812213 6.091263 4.901681 46 H 6.433152 7.420166 7.299487 6.144455 4.914600 47 H 6.774084 7.930467 8.086530 7.124207 5.812736 48 H 7.825950 8.928226 8.927638 7.816059 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616415 5.599619 6.417006 7.180005 7.193851 33 H 3.148715 3.672849 4.081458 4.071341 3.593899 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335370 9.139804 10.509609 11.159113 10.518762 38 H 10.049407 10.624558 12.009666 12.843054 12.381086 39 H 8.133795 8.164814 9.447032 10.583122 10.566927 40 H 5.881161 6.106804 7.445576 8.456912 8.301535 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651434 4.732409 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187475 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461389 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027109 4.973615 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850980 8.752866 8.539056 5.212961 5.205185 37 H 9.142000 8.404796 9.278339 5.630753 6.814904 38 H 11.035609 9.150785 10.906217 7.019724 8.938900 39 H 9.429004 7.387222 9.488365 5.010027 8.078560 40 H 7.113641 6.460516 7.566543 2.739823 5.624307 41 H 3.368901 5.262051 4.237067 3.170741 4.520414 42 H 3.389606 7.959817 4.838311 6.929723 6.060564 43 H 2.135761 7.983203 4.096214 6.552580 4.572748 44 H 2.806688 5.154059 2.676416 3.641912 2.556704 45 H 4.104506 4.599346 3.786180 2.555166 3.024890 46 H 4.246021 7.406214 6.245696 2.639172 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062408 7.870329 5.725513 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305425 0.000000 38 H 4.707904 2.456626 0.000000 39 H 6.301678 4.959124 4.305556 0.000000 40 H 4.763510 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801416 10.082428 7.315671 5.415783 42 H 11.087559 12.242239 13.914587 11.558314 9.475475 43 H 9.723632 11.167244 13.133730 11.531789 9.223271 44 H 6.023661 7.103561 9.054916 8.290270 6.096534 45 H 4.826177 5.525963 7.338610 6.660595 4.587204 46 H 5.803037 6.868184 8.444834 6.372283 4.036950 47 H 5.371088 6.958211 8.858612 7.544195 5.157710 48 H 6.700422 8.105698 9.917321 8.081533 5.697119 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529724 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490510 6.393071 6.056208 4.762102 4.404145 47 H 4.891495 6.870120 5.981904 4.903613 4.822736 48 H 3.550661 5.128922 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562135559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000038 0.000006 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2517 512. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 0.000000627 0.000000276 2 9 0.000000348 0.000001072 0.000000624 3 9 -0.000000287 0.000000439 -0.000000103 4 8 -0.000000120 -0.000000045 -0.000000039 5 7 0.000000778 -0.000000198 0.000000588 6 7 0.000000437 -0.000000410 0.000000030 7 7 0.000001254 -0.000000289 0.000000465 8 7 -0.000000281 0.000000072 -0.000000246 9 7 -0.000000524 -0.000002022 -0.000001204 10 6 0.000000851 -0.000000815 0.000000419 11 6 0.000000554 -0.000000358 0.000000596 12 6 0.000000553 0.000000301 0.000000398 13 6 -0.000000011 0.000000398 0.000000103 14 6 -0.000000222 0.000000578 0.000000125 15 6 -0.000000574 0.000000849 -0.000000077 16 6 0.000000057 0.000000340 0.000000257 17 6 -0.000000181 0.000000197 0.000000089 18 6 -0.000000064 -0.000000015 -0.000000402 19 6 -0.000000244 -0.000001810 -0.000000830 20 6 -0.000000190 -0.000000558 -0.000000386 21 6 -0.000000107 -0.000000734 -0.000000224 22 6 -0.000000196 -0.000001126 -0.000000521 23 6 -0.000000365 -0.000001310 -0.000000821 24 6 -0.000000422 -0.000001119 -0.000000763 25 6 -0.000000356 -0.000000726 -0.000000641 26 6 0.000000023 0.000000556 0.000000187 27 6 -0.000000252 0.000000425 0.000000141 28 6 -0.000000212 0.000000626 0.000000154 29 6 -0.000000034 0.000000976 0.000000321 30 6 0.000000070 0.000001140 0.000000620 31 6 0.000000219 0.000000871 0.000000507 32 1 0.000000955 -0.000001040 0.000000227 33 1 0.000000859 0.000000277 0.000000643 34 1 -0.000000111 -0.000000126 -0.000000178 35 1 -0.000000010 0.000000881 0.000000350 36 1 -0.000000066 0.000000152 0.000000071 37 1 0.000000042 -0.000000595 -0.000000175 38 1 -0.000000070 -0.000001282 -0.000000534 39 1 -0.000000575 -0.000001285 -0.000000941 40 1 -0.000000470 -0.000000579 -0.000000555 41 1 -0.000000276 0.000000130 -0.000000149 42 1 -0.000000068 0.000001138 0.000000383 43 1 0.000000242 0.000001420 0.000000713 44 1 0.000000617 0.000000423 0.000000641 45 1 0.000000487 0.000000036 0.000000275 46 1 -0.000000714 0.000000543 -0.000000284 47 1 -0.000000697 0.000000999 -0.000000104 48 1 -0.000000598 0.000000975 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000062 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 110 DE= 1.14D-11 DEPred=-1.77D-11 R=-6.43D-01 Trust test=-6.43D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 Eigenvalues --- 0.00175 0.00299 0.00324 0.00416 0.00630 Eigenvalues --- 0.00803 0.00954 0.01126 0.01419 0.01638 Eigenvalues --- 0.01807 0.01927 0.02048 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02188 0.02193 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02243 Eigenvalues --- 0.02254 0.02263 0.02275 0.02298 0.02418 Eigenvalues --- 0.02499 0.02527 0.03238 0.04658 0.04685 Eigenvalues --- 0.04883 0.05152 0.05477 0.05556 0.05593 Eigenvalues --- 0.05794 0.05965 0.06748 0.06910 0.07295 Eigenvalues --- 0.07455 0.08522 0.08594 0.09834 0.12795 Eigenvalues --- 0.15156 0.15617 0.15759 0.15848 0.15961 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16018 0.16083 0.16190 0.16922 0.18305 Eigenvalues --- 0.18992 0.19345 0.20984 0.21994 0.22053 Eigenvalues --- 0.22374 0.22967 0.23285 0.23398 0.23994 Eigenvalues --- 0.24359 0.24527 0.24827 0.24956 0.25009 Eigenvalues --- 0.25167 0.25285 0.25810 0.26114 0.27030 Eigenvalues --- 0.27838 0.29587 0.29878 0.30711 0.31519 Eigenvalues --- 0.33007 0.33723 0.34434 0.34505 0.34531 Eigenvalues --- 0.34603 0.34688 0.34797 0.35338 0.35420 Eigenvalues --- 0.35427 0.35470 0.35494 0.35496 0.35666 Eigenvalues --- 0.35797 0.35978 0.36063 0.36602 0.37030 Eigenvalues --- 0.40248 0.40345 0.41157 0.42026 0.42451 Eigenvalues --- 0.43038 0.44583 0.45521 0.45996 0.46718 Eigenvalues --- 0.46887 0.46984 0.47587 0.47730 0.48065 Eigenvalues --- 0.48284 0.49168 0.49408 0.50958 0.51635 Eigenvalues --- 0.52516 0.53990 0.54358 0.56558 0.59636 Eigenvalues --- 0.63550 0.67851 1.26599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-7.35383302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74913709D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 -0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00001 -0.00001 3.11754 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11309 D5 1.28033 0.00000 0.00000 0.00000 0.00000 1.28034 D6 -0.82427 -0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 0.00000 0.00000 -2.92360 D8 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 -0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D12 -3.10857 0.00000 0.00000 0.00000 0.00000 -3.10857 D13 0.04390 0.00000 0.00000 0.00000 0.00000 0.04390 D14 -1.56029 -0.00000 0.00000 -0.00002 -0.00002 -1.56030 D15 2.57734 -0.00000 0.00000 -0.00002 -0.00002 2.57732 D16 0.53725 -0.00000 0.00000 -0.00002 -0.00002 0.53723 D17 1.54141 -0.00000 0.00000 -0.00002 -0.00002 1.54139 D18 -0.60414 -0.00000 0.00000 -0.00002 -0.00002 -0.60417 D19 -2.64423 -0.00000 0.00000 -0.00002 -0.00002 -2.64426 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D23 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D25 3.13275 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01365 0.00000 0.00000 -0.00000 -0.00000 0.01365 D29 3.14150 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-0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.218910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976752 6.695603 2 9 0 -1.994331 10.815307 2.800160 3 9 0 2.387419 9.359479 -0.035682 4 8 0 1.081004 8.426314 4.480076 5 7 0 1.111731 11.204392 5.090340 6 7 0 2.122922 10.931875 5.939933 7 7 0 2.690470 12.624057 4.552345 8 7 0 -0.489789 7.380861 6.490497 9 7 0 3.765627 4.212194 11.970148 10 6 0 3.042711 11.807984 5.577980 11 6 0 1.467097 12.210257 4.272031 12 6 0 -0.110320 10.433985 5.116343 13 6 0 -0.055215 9.193697 4.184461 14 6 0 -1.352952 8.343003 4.379192 15 6 0 -1.366361 7.119129 3.456266 16 6 0 -1.476126 7.894309 5.808616 17 6 0 -2.183976 7.277370 8.050634 18 6 0 -0.864730 7.031736 7.769229 19 6 0 2.980447 4.692242 11.259922 20 6 0 0.122832 6.437037 8.679358 21 6 0 -0.115441 6.360027 10.059232 22 6 0 0.815425 5.786354 10.908628 23 6 0 2.015160 5.281931 10.387160 24 6 0 2.268688 5.360036 9.011466 25 6 0 1.328029 5.933074 8.170806 26 6 0 0.069222 9.646552 2.735064 27 6 0 1.185618 9.289118 1.978589 28 6 0 1.300291 9.719475 0.666059 29 6 0 0.336640 10.505347 0.054527 30 6 0 -0.781845 10.868898 0.796893 31 6 0 -0.894629 10.438576 2.108511 32 1 0 4.000355 11.863009 6.078389 33 1 0 0.811891 12.606920 3.508961 34 1 0 0.897430 7.979337 5.329613 35 1 0 -2.211486 8.977566 4.142638 36 1 0 -2.733969 7.070044 8.957438 37 1 0 -1.029353 6.766606 10.479623 38 1 0 0.623668 5.733755 11.974862 39 1 0 3.197068 4.969442 8.608669 40 1 0 1.518881 5.987218 7.104876 41 1 0 1.958410 8.674977 2.423757 42 1 0 0.460276 10.822952 -0.974655 43 1 0 -1.568522 11.481839 0.370999 44 1 0 -0.941623 11.084367 4.839488 45 1 0 -0.251108 10.109720 6.148893 46 1 0 -0.485602 6.498875 3.638251 47 1 0 -2.260937 6.517517 3.635843 48 1 0 -1.365853 7.427495 2.407932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916615 0.000000 3 F 8.710063 5.418596 0.000000 4 O 4.634307 4.241119 4.792659 0.000000 5 N 5.441526 3.878651 5.595283 2.844483 0.000000 6 N 5.931753 5.179145 6.184688 3.081333 1.348548 7 N 7.626908 5.318749 5.639087 4.496293 2.190276 8 N 2.553697 5.260956 7.401640 2.757201 4.375465 9 N 9.342772 12.683332 13.135218 9.003732 10.161976 10 C 7.212076 5.837250 6.159366 4.060712 2.081057 11 C 6.590550 4.011705 5.246934 3.809275 1.344500 12 C 4.083922 3.009919 5.825515 2.419676 1.444856 13 C 4.031221 2.882028 4.878889 1.402590 2.495049 14 C 2.845522 3.002831 5.874922 2.437470 3.842907 15 C 3.712530 3.806121 5.594974 2.957451 5.049803 16 C 1.734592 4.225112 7.157480 2.930352 4.262578 17 C 1.713029 6.334069 9.519524 4.972831 5.920010 18 C 2.540625 6.346893 8.769920 4.068078 5.337967 19 C 8.183120 11.567537 12.236235 7.969786 9.163183 20 C 3.979654 7.629981 9.466834 4.744396 6.048690 21 C 4.695206 8.722034 10.824431 6.068609 7.047248 22 C 6.069208 9.946474 11.619652 6.954582 7.955841 23 C 6.759194 10.210624 11.198242 6.756733 7.996752 24 C 6.292593 9.301271 9.892448 5.598763 7.132340 25 C 4.977819 7.982363 8.955948 4.460803 6.109243 26 C 5.260950 2.372442 3.624014 2.357488 3.010152 27 C 6.418413 3.621644 2.346607 2.648171 3.654686 28 C 7.588211 4.075509 1.343088 4.033246 4.670632 29 C 7.835510 3.614969 2.350925 4.945901 5.142844 30 C 6.922664 2.342237 3.607737 4.796067 4.704452 31 C 5.602353 1.352646 4.066185 3.684650 3.674678 32 H 7.999575 6.912361 6.800816 4.784150 3.123167 33 H 6.771580 3.403991 5.058919 4.300343 2.134888 34 H 4.096397 4.775264 5.736832 0.977344 3.241011 35 H 2.843641 2.286197 6.225283 3.355329 4.111041 36 H 2.447686 7.244732 10.599356 6.036577 6.843733 37 H 4.419057 8.734833 11.356450 6.572884 7.302229 38 H 6.765840 10.809776 12.669249 7.976895 8.806970 39 H 7.118195 9.739792 9.728965 5.785584 7.456666 40 H 4.922041 7.360957 7.944437 3.609779 5.607408 41 H 6.555246 4.510749 2.588713 2.249471 3.771667 42 H 8.869207 4.502709 2.595632 5.990264 6.111797 43 H 7.364442 2.554682 4.507690 5.765478 5.434419 44 H 4.146622 2.310724 6.150207 3.359381 2.072099 45 H 3.494419 3.840663 6.765623 2.719068 2.043568 46 H 4.204340 4.648682 5.471297 2.622583 5.177057 47 H 3.462153 4.386394 6.569937 3.940153 5.954599 48 H 4.608848 3.467867 4.877588 3.358352 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442869 6.431298 0.000000 9 N 9.176932 11.266730 7.627292 0.000000 10 C 1.320828 1.357194 5.736781 9.953816 0.000000 11 C 2.201424 1.321533 5.663397 11.336370 2.085638 12 C 2.431783 3.599852 3.369550 10.035352 3.470242 13 C 3.293513 4.409251 2.965304 10.001556 4.286436 14 C 4.606504 5.891236 2.475556 10.044205 5.724075 15 C 5.734173 6.925569 3.169139 10.357305 6.776942 16 C 4.711391 6.427228 1.304398 8.888106 5.982468 17 C 6.029912 8.036498 2.305430 7.756009 7.345660 18 C 5.242468 7.366264 1.377543 6.858407 6.548451 19 C 8.244431 10.391793 6.482177 1.162487 9.106158 20 C 5.631020 7.867924 2.461143 5.389729 6.855021 21 C 6.548335 8.799830 3.730698 4.829853 7.728892 22 C 7.271442 9.522201 4.875030 3.508347 8.344857 23 C 7.191058 9.402549 5.085692 2.591201 8.171502 24 C 6.364036 8.533912 4.248319 3.508870 7.346017 25 C 5.531425 7.727792 2.867750 4.830974 6.646612 26 C 4.017577 4.363369 4.421440 11.335009 4.647106 27 C 4.389697 4.473323 5.177427 11.500559 4.769601 28 C 5.473608 5.047021 6.526682 12.813682 5.614701 29 C 6.165285 5.500892 7.201882 13.904810 6.287147 30 C 5.906988 5.407493 6.683474 13.777984 6.194183 31 C 4.901914 4.858147 5.358668 12.559367 5.423572 32 H 2.100222 2.150303 6.357742 9.659342 1.081906 33 H 3.230202 2.148954 6.155942 12.279563 3.145742 34 H 3.254505 5.039103 1.905309 8.155650 4.395731 35 H 5.082981 6.123229 3.320565 10.940958 6.138245 36 H 6.899889 8.926167 3.349440 7.712877 8.199929 37 H 6.920628 9.125757 4.072046 5.633695 8.125472 38 H 8.104849 10.336426 5.833610 3.490999 9.147028 39 H 6.620163 8.677762 4.888201 3.492309 7.481615 40 H 5.115818 7.206640 2.520804 5.645303 6.207639 41 H 4.181405 4.545551 4.920039 10.691868 4.576086 42 H 7.112510 6.226193 8.275211 14.906220 7.111701 43 H 6.703898 6.076786 7.445129 14.691533 6.962936 44 H 3.259704 3.955401 4.079944 10.965002 4.116298 45 H 2.521036 4.186136 2.760496 9.208799 3.749571 46 H 5.635036 6.959946 2.985502 9.629245 6.663195 47 H 6.634276 7.914938 3.468628 10.540144 7.738838 48 H 6.076781 6.932281 4.175763 11.318402 6.976627 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380050 1.552339 0.000000 14 C 4.787464 2.541600 1.563880 0.000000 15 C 5.883328 3.914303 2.559923 1.532918 0.000000 16 C 5.445279 2.965573 2.518983 1.503247 2.479214 17 C 7.207049 4.782711 4.811571 3.912245 4.669234 18 C 6.669700 4.379753 4.263795 3.667443 4.342916 19 C 10.375037 8.959018 8.918547 8.913521 9.256434 20 C 7.386587 5.359574 5.275886 4.929714 5.473905 21 C 8.379816 6.405413 6.522748 6.142189 6.763150 22 C 9.259354 7.483852 7.588308 7.339745 7.878716 23 C 9.257262 7.670909 7.619832 7.537243 7.927627 24 C 8.368412 6.824707 6.587674 6.593355 6.867914 25 C 7.390725 5.626437 5.332539 5.231803 5.558179 26 C 3.299834 2.514513 1.523586 2.534754 2.994812 27 C 3.724535 3.582691 2.532715 3.619719 3.661281 28 C 4.385756 4.722857 3.806967 4.766731 4.653825 29 C 4.687429 5.082012 4.350900 5.121833 5.092987 30 C 4.351272 4.392920 3.848364 4.420313 4.634079 31 C 3.660249 3.108411 2.562013 3.123696 3.613544 32 H 3.130641 4.457050 5.211510 6.628394 7.627685 33 H 1.081162 2.855835 3.585842 4.860538 5.904524 34 H 4.398146 2.662019 1.921868 2.469772 3.061721 35 H 4.898878 2.735719 2.167479 1.093485 2.153864 36 H 8.125503 5.740527 5.870855 4.948533 5.668832 37 H 8.625532 6.561940 6.816801 6.309121 7.040269 38 H 10.099013 8.346867 8.551165 8.270998 8.856972 39 H 8.615605 7.279862 6.927863 7.069093 7.210638 40 H 6.837683 5.136370 4.613904 4.607223 4.787296 41 H 4.019417 3.824104 2.724671 3.859928 3.813245 42 H 5.519603 6.130020 5.434767 6.172651 6.057060 43 H 4.996361 5.073721 4.697679 5.095524 5.347241 44 H 2.718744 1.091196 2.188472 2.810007 4.220997 45 H 3.299560 1.091388 2.176342 2.732617 4.175843 46 H 6.069151 4.220271 2.783100 2.168432 1.092507 47 H 6.834491 4.706991 3.511144 2.170116 1.092910 48 H 5.863044 4.236843 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735051 6.607093 5.695924 0.000000 20 C 3.594645 2.534328 1.468769 4.227242 0.000000 21 C 4.719452 3.025694 2.501348 3.715869 1.402411 22 C 5.975350 4.403142 3.772230 2.451083 2.423368 23 C 6.322711 5.203256 4.267218 1.428714 2.798529 24 C 5.541157 4.942225 3.762452 2.451143 2.423825 25 C 4.158086 3.762413 2.485260 3.716555 1.401822 26 C 3.860723 6.240609 5.749117 10.280740 6.755627 27 C 4.868211 7.229870 6.544556 10.511699 7.359633 28 C 6.122550 8.522672 7.897233 11.845924 8.739209 29 C 6.573673 8.983933 8.545519 12.897394 9.538584 30 C 5.869205 8.214730 7.958904 12.719312 9.088074 31 C 4.527936 6.853062 6.606904 11.479760 7.760385 32 H 6.768693 7.947564 7.061812 8.905526 7.158310 33 H 5.721200 7.616174 7.214126 11.288142 8.079311 34 H 2.422900 4.170345 3.155136 7.093131 3.768221 35 H 2.118887 4.261907 4.330378 9.796729 5.699576 36 H 3.489508 1.080635 2.215256 6.603780 2.939274 37 H 4.825932 2.737521 2.728301 4.581523 2.162660 38 H 6.862924 5.066081 4.646228 2.674004 3.406727 39 H 6.183356 5.881630 4.632054 2.674492 3.407310 40 H 3.779862 4.033621 2.685886 4.591028 2.151809 41 H 4.884951 7.125616 6.264537 9.746001 6.892769 42 H 7.638021 10.050824 9.622083 13.914803 10.608963 43 H 6.515104 8.776852 8.662133 13.614712 9.866081 44 H 3.376591 5.133042 5.001310 9.872378 6.121711 45 H 2.554311 3.921072 3.532139 8.118782 4.475678 46 H 2.763849 4.791623 4.182423 8.565470 5.078069 47 H 2.689317 4.480366 4.393028 9.430287 5.579057 48 H 3.434345 5.703678 5.399190 10.233750 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410247 1.402047 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029868 9.070011 9.021706 7.912338 6.702373 27 C 8.693050 9.599583 9.351458 8.128474 7.044634 28 C 10.075807 10.982475 10.709932 9.465110 8.405881 29 C 10.838920 11.845237 11.698924 10.508748 9.368165 30 C 10.323029 11.429379 11.445989 10.350484 9.120774 31 C 8.969708 10.099976 10.178109 9.135038 7.873448 32 H 7.941643 8.390514 8.112774 7.340999 6.832545 33 H 9.098882 10.063558 10.119928 9.215049 8.157169 34 H 5.100723 5.995107 5.839872 4.721983 3.527745 35 H 6.800809 8.069984 8.397400 7.540820 6.166299 36 H 2.928269 4.248905 5.272160 5.287118 4.290841 37 H 1.085020 2.132638 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243805 9.035684 8.656314 7.381260 6.398748 42 H 11.916200 12.911463 12.736225 11.525468 10.406890 43 H 11.054694 12.213246 12.312803 11.263140 10.000790 44 H 7.088560 8.245642 8.554969 7.776854 6.541010 45 H 5.419350 6.517980 6.812227 6.091239 4.901651 46 H 6.433141 7.420157 7.299489 6.144470 4.914616 47 H 6.774060 7.930447 8.086530 7.124225 5.812757 48 H 7.825944 8.928221 8.927641 7.816069 6.534601 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386035 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616432 5.599645 6.417040 7.180040 7.193879 33 H 3.148690 3.672808 4.081418 4.071313 3.593888 34 H 3.193308 3.609424 4.993907 5.875521 5.631614 35 H 2.762325 4.039862 4.996960 5.053683 4.100612 36 H 7.294808 8.306130 9.593837 10.024559 9.210677 37 H 8.335415 9.139843 10.509648 11.159155 10.518807 38 H 10.049441 10.624588 12.009697 12.843086 12.381121 39 H 8.133758 8.164772 9.446991 10.583083 10.566891 40 H 5.881113 6.106753 7.445528 8.456867 8.301493 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986489 4.051485 45 H 3.459966 4.486536 5.711445 6.135411 5.431568 46 H 3.321362 3.651426 4.732399 5.437920 5.220936 47 H 4.003987 4.723029 5.635113 5.956175 5.402025 48 H 2.662832 3.187472 3.923725 4.232041 3.844446 31 32 33 34 35 31 C 0.000000 32 H 6.461410 0.000000 33 H 3.094380 4.161931 0.000000 34 H 4.431121 5.027098 4.973591 0.000000 35 H 2.829546 7.117576 4.765980 3.474296 0.000000 36 H 7.850986 8.752860 8.539088 5.212964 5.205184 37 H 9.142047 8.404888 9.278446 5.630791 6.814922 38 H 11.035644 9.150856 10.906296 7.019752 8.938912 39 H 9.428970 7.387074 9.488264 5.009991 8.078549 40 H 7.113598 6.460364 7.566431 2.739762 5.624293 41 H 3.368901 5.262074 4.237021 3.170739 4.520414 42 H 3.389606 7.959857 4.838284 6.929722 6.060565 43 H 2.135762 7.983231 4.096215 6.552579 4.572750 44 H 2.806686 5.154057 2.676431 3.641915 2.556709 45 H 4.104504 4.599340 3.786187 2.555170 3.024883 46 H 4.246016 7.406215 6.245671 2.639176 3.062187 47 H 4.424279 8.587439 6.821965 3.870537 2.512196 48 H 3.062403 7.870339 5.725493 3.736736 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305392 0.000000 38 H 4.707891 2.456624 0.000000 39 H 6.301695 4.959123 4.305557 0.000000 40 H 4.763531 4.299983 4.958065 2.472564 0.000000 41 H 8.202634 8.801453 10.082456 7.315627 5.415727 42 H 11.087561 12.242280 13.914619 11.558275 9.475431 43 H 9.723639 11.167291 13.133766 11.531755 9.223232 44 H 6.023687 7.103652 9.054984 8.290223 6.096473 45 H 4.826195 5.526056 7.338680 6.660546 4.587133 46 H 5.803029 6.868167 8.444819 6.372306 4.036983 47 H 5.371073 6.958172 8.858582 7.544227 5.157755 48 H 6.700413 8.105689 9.917313 8.081547 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986478 4.529722 0.000000 45 H 4.562575 7.194422 6.082956 1.772368 0.000000 46 H 3.490502 6.393061 6.056202 4.762106 4.404147 47 H 4.891490 6.870114 5.981902 4.903618 4.822734 48 H 3.550660 5.128916 4.541793 4.411932 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561841685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000047 -0.000009 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3140 760. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000584 0.000000256 2 9 0.000000324 0.000001070 0.000000651 3 9 -0.000000365 0.000000490 -0.000000069 4 8 -0.000000058 -0.000000008 -0.000000439 5 7 0.000000582 -0.000000011 0.000000156 6 7 0.000000906 -0.000000572 0.000000627 7 7 0.000000690 -0.000000525 0.000000396 8 7 -0.000000297 0.000000050 -0.000000068 9 7 -0.000000464 -0.000002051 -0.000001159 10 6 0.000000811 -0.000000861 0.000000219 11 6 0.000000975 0.000000164 0.000000662 12 6 0.000000492 -0.000000102 0.000000304 13 6 0.000000149 0.000000525 0.000000169 14 6 -0.000000140 0.000000503 0.000000142 15 6 -0.000000540 0.000000786 -0.000000037 16 6 -0.000000090 0.000000472 -0.000000099 17 6 0.000000068 0.000000273 -0.000000107 18 6 -0.000000160 -0.000000317 0.000000268 19 6 -0.000000269 -0.000001826 -0.000000848 20 6 -0.000000218 -0.000000490 -0.000000313 21 6 -0.000000080 -0.000000677 -0.000000650 22 6 -0.000000086 -0.000001090 -0.000000591 23 6 -0.000000480 -0.000001254 -0.000000740 24 6 -0.000000532 -0.000001124 -0.000000916 25 6 -0.000000489 -0.000000738 -0.000000445 26 6 0.000000022 0.000000536 0.000000288 27 6 -0.000000035 0.000000383 -0.000000056 28 6 -0.000000266 0.000000610 0.000000201 29 6 0.000000006 0.000000995 0.000000340 30 6 0.000000191 0.000001118 0.000000467 31 6 -0.000000012 0.000001012 0.000000470 32 1 0.000000912 -0.000001051 0.000000213 33 1 0.000000870 0.000000216 0.000000751 34 1 -0.000000266 -0.000000202 0.000000155 35 1 -0.000000027 0.000000957 0.000000338 36 1 0.000000060 0.000000141 0.000000049 37 1 0.000000085 -0.000000522 -0.000000165 38 1 -0.000000012 -0.000001243 -0.000000513 39 1 -0.000000592 -0.000001353 -0.000000902 40 1 -0.000000504 -0.000000646 -0.000000606 41 1 -0.000000284 0.000000146 -0.000000137 42 1 -0.000000066 0.000001122 0.000000432 43 1 0.000000230 0.000001411 0.000000744 44 1 0.000000588 0.000000474 0.000000512 45 1 0.000000467 0.000000060 0.000000459 46 1 -0.000000713 0.000000561 -0.000000290 47 1 -0.000000733 0.000000985 -0.000000104 48 1 -0.000000596 0.000001019 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000613 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 0.000000076 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 111 DE= 3.18D-12 DEPred=-3.22D-11 R=-9.89D-02 Trust test=-9.89D-02 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00183 0.00293 0.00323 0.00411 0.00609 Eigenvalues --- 0.00812 0.00960 0.01138 0.01414 0.01639 Eigenvalues --- 0.01807 0.01927 0.02050 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02188 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02256 0.02262 0.02276 0.02297 0.02420 Eigenvalues --- 0.02499 0.02528 0.03237 0.04660 0.04688 Eigenvalues --- 0.04936 0.05157 0.05479 0.05552 0.05597 Eigenvalues --- 0.05816 0.05985 0.06745 0.06918 0.07318 Eigenvalues --- 0.07448 0.08532 0.08592 0.09851 0.12786 Eigenvalues --- 0.15073 0.15613 0.15781 0.15857 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16082 0.16187 0.16869 0.18393 Eigenvalues --- 0.19003 0.19345 0.20945 0.22028 0.22166 Eigenvalues --- 0.22433 0.22968 0.23283 0.23406 0.23985 Eigenvalues --- 0.24363 0.24540 0.24826 0.24958 0.25012 Eigenvalues --- 0.25169 0.25287 0.25808 0.26146 0.26969 Eigenvalues --- 0.27834 0.29584 0.29865 0.30666 0.31511 Eigenvalues --- 0.32999 0.33716 0.34444 0.34505 0.34538 Eigenvalues --- 0.34624 0.34689 0.34799 0.35338 0.35420 Eigenvalues --- 0.35429 0.35470 0.35494 0.35497 0.35667 Eigenvalues --- 0.35802 0.35978 0.36081 0.36603 0.37032 Eigenvalues --- 0.40171 0.40339 0.41160 0.42037 0.42453 Eigenvalues --- 0.43018 0.44628 0.45516 0.46036 0.46732 Eigenvalues --- 0.46866 0.46974 0.47578 0.47733 0.48063 Eigenvalues --- 0.48284 0.49172 0.49382 0.50949 0.51713 Eigenvalues --- 0.52558 0.53986 0.54382 0.56540 0.59621 Eigenvalues --- 0.63446 0.67854 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.01135734D-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= 1.82530893D-03 Quartic linear search produced a step of -0.51992. Iteration 1 RMS(Cart)= 0.00002079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 -0.00000 -0.00000 0.00000 0.00000 2.53807 R5 2.65051 -0.00000 -0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 -0.00000 0.00000 -0.00000 2.49733 R13 2.46495 0.00000 -0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 -0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 -0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 -0.00000 0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 0.00000 2.04310 R18 2.93350 -0.00000 -0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 -0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 -0.00000 0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 -0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 -0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 -0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 0.00000 -0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 -0.00000 -0.00000 -0.00000 2.25676 A6 1.78798 -0.00000 -0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 -0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 -0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 -0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 -0.00000 0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 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 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.790489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976749 6.695599 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387428 9.359495 -0.035677 4 8 0 1.081006 8.426309 4.480074 5 7 0 1.111725 11.204391 5.090343 6 7 0 2.122925 10.931871 5.939925 7 7 0 2.690452 12.624071 4.552351 8 7 0 -0.489789 7.380854 6.490493 9 7 0 3.765624 4.212193 11.970150 10 6 0 3.042705 11.807988 5.577973 11 6 0 1.467079 12.210268 4.272042 12 6 0 -0.110321 10.433978 5.116346 13 6 0 -0.055213 9.193692 4.184461 14 6 0 -1.352950 8.342996 4.379188 15 6 0 -1.366355 7.119123 3.456261 16 6 0 -1.476126 7.894302 5.808612 17 6 0 -2.183975 7.277370 8.050632 18 6 0 -0.864730 7.031734 7.769227 19 6 0 2.980445 4.692242 11.259923 20 6 0 0.122832 6.437036 8.679357 21 6 0 -0.115426 6.360062 10.059235 22 6 0 0.815440 5.786389 10.908632 23 6 0 2.015158 5.281930 10.387161 24 6 0 2.268671 5.360000 9.011461 25 6 0 1.328013 5.933038 8.170801 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300298 9.719485 0.666063 29 6 0 0.336646 10.505356 0.054531 30 6 0 -0.781842 10.868902 0.796897 31 6 0 -0.894627 10.438575 2.108513 32 1 0 4.000354 11.863013 6.078375 33 1 0 0.811864 12.606936 3.508984 34 1 0 0.897432 7.979332 5.329612 35 1 0 -2.211484 8.977559 4.142633 36 1 0 -2.733967 7.070044 8.957437 37 1 0 -1.029324 6.766671 10.479627 38 1 0 0.623696 5.733819 11.974870 39 1 0 3.197038 4.969378 8.608662 40 1 0 1.518852 5.987156 7.104867 41 1 0 1.958416 8.674983 2.423759 42 1 0 0.460283 10.822964 -0.974650 43 1 0 -1.568519 11.481842 0.371003 44 1 0 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6.334064 9.519525 4.972830 5.920003 18 C 2.540625 6.346889 8.769922 4.068077 5.337964 19 C 8.183119 11.567534 12.236237 7.969785 9.163183 20 C 3.979654 7.629977 9.466836 4.744395 6.048687 21 C 4.695207 8.722019 10.824423 6.068596 7.047220 22 C 6.069208 9.946461 11.619644 6.954571 7.955817 23 C 6.759193 10.210621 11.198244 6.756732 7.996750 24 C 6.292591 9.301277 9.892460 5.598774 7.132363 25 C 4.977817 7.982371 8.955961 4.460815 6.109268 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614969 2.350925 4.945901 5.142839 30 C 6.922662 2.342237 3.607737 4.796067 4.704448 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999578 6.912354 6.800792 4.784150 3.123167 33 H 6.771565 3.403985 5.058943 4.300360 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241015 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036576 6.843726 37 H 4.419059 8.734807 11.356433 6.572863 7.302181 38 H 6.765841 10.809756 12.669236 7.976879 8.806932 39 H 7.118193 9.739806 9.728987 5.785603 7.456708 40 H 4.922037 7.360975 7.944461 3.609808 5.607460 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111792 43 H 7.364439 2.554682 4.507690 5.765478 5.434414 44 H 4.146610 2.310725 6.150207 3.359381 2.072098 45 H 3.494414 3.840666 6.765622 2.719068 2.043568 46 H 4.204344 4.648683 5.471303 2.622581 5.177058 47 H 3.462159 4.386394 6.569941 3.940152 5.954600 48 H 4.608852 3.467868 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442873 6.431303 0.000000 9 N 9.176935 11.266740 7.627292 0.000000 10 C 1.320828 1.357194 5.736787 9.953825 0.000000 11 C 2.201424 1.321532 5.663400 11.336374 2.085638 12 C 2.431783 3.599852 3.369546 10.035346 3.470242 13 C 3.293509 4.409254 2.965304 10.001554 4.286434 14 C 4.606504 5.891238 2.475556 10.044204 5.724075 15 C 5.734170 6.925572 3.169138 10.357304 6.776941 16 C 4.711394 6.427229 1.304397 8.888105 5.982472 17 C 6.029912 8.036493 2.305430 7.756008 7.345660 18 C 5.242470 7.366264 1.377543 6.858406 6.548454 19 C 8.244434 10.391802 6.482176 1.162487 9.106167 20 C 5.631022 7.867926 2.461142 5.389729 6.855026 21 C 6.548310 8.799803 3.730695 4.829853 7.728868 22 C 7.271420 9.522179 4.875027 3.508347 8.344836 23 C 7.191060 9.402556 5.085691 2.591201 8.171510 24 C 6.364065 8.533949 4.248321 3.508870 7.346054 25 C 5.531457 7.727829 2.867753 4.830974 6.646650 26 C 4.017568 4.363368 4.421440 11.335008 4.647098 27 C 4.389683 4.473324 5.177428 11.500560 4.769590 28 C 5.473593 5.047018 6.526684 12.813683 5.614686 29 C 6.165271 5.500885 7.201883 13.904810 6.287131 30 C 5.906977 5.407484 6.683474 13.777983 6.194170 31 C 4.901906 4.858141 5.358667 12.559365 5.423563 32 H 2.100222 2.150303 6.357749 9.659356 1.081906 33 H 3.230202 2.148954 6.155943 12.279566 3.145742 34 H 3.254505 5.039113 1.905309 8.155648 4.395736 35 H 5.082982 6.123226 3.320565 10.940958 6.138244 36 H 6.899890 8.926159 3.349440 7.712874 8.199929 37 H 6.920583 9.125705 4.072040 5.633696 8.125424 38 H 8.104813 10.336385 5.833606 3.491000 9.146990 39 H 6.620211 8.677824 4.888205 3.492309 7.481677 40 H 5.115877 7.206708 2.520811 5.645304 6.207707 41 H 4.181391 4.545556 4.920041 10.691869 4.576076 42 H 7.112495 6.226185 8.275212 14.906220 7.111684 43 H 6.703889 6.076775 7.445128 14.691531 6.962924 44 H 3.259706 3.955398 4.079937 10.964995 4.116298 45 H 2.521041 4.186136 2.760492 9.208791 3.749573 46 H 5.635032 6.959953 2.985502 9.629245 6.663195 47 H 6.634275 7.914941 3.468628 10.540144 7.738839 48 H 6.076775 6.932283 4.175762 11.318401 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883333 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207039 4.782702 4.811569 3.912245 4.669238 18 C 6.669696 4.379746 4.263793 3.667443 4.342918 19 C 10.375041 8.959012 8.918545 8.913520 9.256433 20 C 7.386585 5.359567 5.275884 4.929714 5.473907 21 C 8.379787 6.405386 6.522734 6.142185 6.763155 22 C 9.259330 7.483828 7.588296 7.339741 7.878721 23 C 9.257264 7.670902 7.619830 7.537242 7.927627 24 C 8.368442 6.824718 6.587683 6.593357 6.867909 25 C 7.390756 5.626451 5.332550 5.231806 5.558174 26 C 3.299839 2.514513 1.523586 2.534754 2.994814 27 C 3.724543 3.582690 2.532715 3.619720 3.661284 28 C 4.385762 4.722856 3.806966 4.766732 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351270 4.392920 3.848364 4.420313 4.634082 31 C 3.660247 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211507 6.628395 7.627682 33 H 1.081162 2.855834 3.585851 4.860541 5.904533 34 H 4.398156 2.662017 1.921868 2.469772 3.061721 35 H 4.898876 2.735719 2.167480 1.093485 2.153864 36 H 8.125492 5.740518 5.870852 4.948534 5.668837 37 H 8.625479 6.561897 6.816777 6.309113 7.040276 38 H 10.098973 8.346833 8.551147 8.270993 8.856979 39 H 8.615656 7.279886 6.927880 7.069098 7.210631 40 H 6.837741 5.136404 4.613928 4.607229 4.787285 41 H 4.019429 3.824103 2.724671 3.859930 3.813248 42 H 5.519604 6.130019 5.434767 6.172652 6.057063 43 H 4.996356 5.073721 4.697679 5.095524 5.347243 44 H 2.718739 1.091196 2.188471 2.810003 4.220994 45 H 3.299558 1.091388 2.176343 2.732618 4.175844 46 H 6.069159 4.220270 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511145 2.170117 1.092910 48 H 5.863049 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025696 2.501347 3.715870 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749116 10.280739 6.755626 27 C 4.868212 7.229870 6.544557 10.511700 7.359633 28 C 6.122551 8.522672 7.897233 11.845925 8.739210 29 C 6.573673 8.983932 8.545518 12.897394 9.538583 30 C 5.869204 8.214728 7.958902 12.719310 9.088072 31 C 4.527935 6.853058 6.606901 11.479758 7.760383 32 H 6.768698 7.947568 7.061819 8.905539 7.158318 33 H 5.721198 7.616160 7.214120 11.288144 8.079307 34 H 2.422900 4.170344 3.155135 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603778 2.939273 37 H 4.825927 2.737527 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779865 4.033615 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050823 9.622082 13.914803 10.608963 43 H 6.515103 8.776848 8.662130 13.614710 9.866078 44 H 3.376584 5.133028 5.001300 9.872370 6.121701 45 H 2.554309 3.921062 3.532130 8.118774 4.475668 46 H 2.763849 4.791627 4.182425 8.565470 5.078070 47 H 2.689319 4.480373 4.393032 9.430288 5.579061 48 H 3.434345 5.703681 5.399192 10.233750 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029856 9.069999 9.021704 7.912347 6.702384 27 C 8.693040 9.599574 9.351458 8.128485 7.044647 28 C 10.075797 10.982466 10.709933 9.465122 8.405893 29 C 10.838908 11.845227 11.698924 10.508758 9.368176 30 C 10.323016 11.429367 11.445987 10.350493 9.120784 31 C 8.969694 10.099963 10.178106 9.135047 7.873457 32 H 7.941622 8.390496 8.112786 7.341042 6.832588 33 H 9.098851 10.063532 10.119929 9.215076 8.157197 34 H 5.100711 5.995097 5.839871 4.721992 3.527757 35 H 6.800804 8.069980 8.397399 7.540823 6.166302 36 H 2.928274 4.248907 5.272157 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243796 9.035676 8.656315 7.381273 6.398762 42 H 11.916189 12.911453 12.736225 11.525479 10.406901 43 H 11.054680 12.213234 12.312801 11.263148 10.000798 44 H 7.088531 8.245616 8.554960 7.776862 6.541021 45 H 5.419320 6.517954 6.812218 6.091248 4.901664 46 H 6.433147 7.420163 7.299489 6.144464 4.914609 47 H 6.774072 7.930458 8.086531 7.124218 5.812748 48 H 7.825948 8.928224 8.927640 7.816065 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616422 5.599629 6.417020 7.180020 7.193864 33 H 3.148704 3.672830 4.081439 4.071328 3.593895 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294806 8.306130 9.593837 10.024558 9.210675 37 H 8.335393 9.139824 10.509629 11.159134 10.518784 38 H 10.049424 10.624573 12.009682 12.843070 12.381103 39 H 8.133776 8.164792 9.447011 10.583102 10.566908 40 H 5.881137 6.106778 7.445552 8.456889 8.301514 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321364 3.651430 4.732404 5.437925 5.220939 47 H 4.003988 4.723032 5.635117 5.956178 5.402026 48 H 2.662833 3.187475 3.923728 4.232045 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461399 0.000000 33 H 3.094385 4.161930 0.000000 34 H 4.431121 5.027102 4.973604 0.000000 35 H 2.829545 7.117576 4.765976 3.474296 0.000000 36 H 7.850983 8.752864 8.539071 5.212962 5.205184 37 H 9.142023 8.404843 9.278392 5.630772 6.814913 38 H 11.035626 9.150820 10.906255 7.019738 8.938906 39 H 9.428986 7.387143 9.488313 5.010008 8.078554 40 H 7.113619 6.460436 7.566486 2.739792 5.624300 41 H 3.368901 5.262059 4.237045 3.170741 4.520414 42 H 3.389606 7.959834 4.838299 6.929723 6.060564 43 H 2.135761 7.983216 4.096216 6.552579 4.572749 44 H 2.806687 5.154058 2.676422 3.641913 2.556706 45 H 4.104505 4.599344 3.786183 2.555167 3.024886 46 H 4.246018 7.406213 6.245684 2.639175 3.062187 47 H 4.424280 8.587438 6.821970 3.870537 2.512196 48 H 3.062405 7.870332 5.725504 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305408 0.000000 38 H 4.707897 2.456625 0.000000 39 H 6.301687 4.959123 4.305556 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202636 8.801435 10.082443 7.315649 5.415755 42 H 11.087560 12.242259 13.914603 11.558294 9.475453 43 H 9.723635 11.167268 13.133747 11.531772 9.223251 44 H 6.023674 7.103606 9.054949 8.290244 6.096501 45 H 4.826186 5.526009 7.338643 6.660568 4.587166 46 H 5.803033 6.868176 8.444828 6.372296 4.036968 47 H 5.371081 6.958192 8.858597 7.544212 5.157733 48 H 6.700418 8.105693 9.917317 8.081542 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762104 4.404146 47 H 4.891493 6.870118 5.981903 4.903615 4.822735 48 H 3.550661 5.128919 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562696282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000001 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000025 0.000004 -0.000008 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3195 1805. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 0.000000621 0.000000235 2 9 0.000000318 0.000001084 0.000000657 3 9 -0.000000355 0.000000466 -0.000000055 4 8 -0.000000113 -0.000000018 -0.000000112 5 7 0.000000615 -0.000000124 0.000000358 6 7 0.000000729 -0.000000580 0.000000325 7 7 0.000000907 -0.000000497 0.000000517 8 7 -0.000000174 0.000000039 -0.000000168 9 7 -0.000000422 -0.000002080 -0.000001112 10 6 0.000000868 -0.000000674 0.000000274 11 6 0.000000912 -0.000000008 0.000000538 12 6 0.000000420 0.000000144 0.000000389 13 6 0.000000028 0.000000319 0.000000167 14 6 -0.000000155 0.000000640 0.000000164 15 6 -0.000000571 0.000000800 -0.000000075 16 6 -0.000000160 0.000000424 0.000000026 17 6 -0.000000076 0.000000190 0.000000016 18 6 -0.000000177 -0.000000129 -0.000000054 19 6 -0.000000502 -0.000001671 -0.000001062 20 6 -0.000000203 -0.000000527 -0.000000357 21 6 -0.000000076 -0.000000725 -0.000000325 22 6 -0.000000084 -0.000001142 -0.000000568 23 6 -0.000000312 -0.000001339 -0.000000741 24 6 -0.000000455 -0.000001151 -0.000000699 25 6 -0.000000363 -0.000000764 -0.000000555 26 6 0.000000009 0.000000567 0.000000245 27 6 -0.000000140 0.000000406 0.000000036 28 6 -0.000000183 0.000000619 0.000000116 29 6 -0.000000044 0.000000979 0.000000363 30 6 0.000000137 0.000001131 0.000000529 31 6 0.000000133 0.000000937 0.000000469 32 1 0.000000913 -0.000001064 0.000000228 33 1 0.000000856 0.000000216 0.000000698 34 1 -0.000000155 -0.000000125 -0.000000144 35 1 -0.000000015 0.000000896 0.000000344 36 1 -0.000000008 0.000000159 0.000000052 37 1 0.000000056 -0.000000551 -0.000000178 38 1 -0.000000054 -0.000001251 -0.000000551 39 1 -0.000000611 -0.000001303 -0.000000938 40 1 -0.000000488 -0.000000601 -0.000000599 41 1 -0.000000270 0.000000129 -0.000000139 42 1 -0.000000067 0.000001131 0.000000407 43 1 0.000000243 0.000001411 0.000000735 44 1 0.000000596 0.000000450 0.000000586 45 1 0.000000482 0.000000026 0.000000363 46 1 -0.000000708 0.000000540 -0.000000283 47 1 -0.000000704 0.000001005 -0.000000097 48 1 -0.000000596 0.000000995 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000604 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 0.000000015 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 112 DE= 2.05D-11 DEPred=-2.79D-11 R=-7.33D-01 Trust test=-7.33D-01 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00175 0.00293 0.00323 0.00412 0.00620 Eigenvalues --- 0.00807 0.00957 0.01136 0.01417 0.01638 Eigenvalues --- 0.01807 0.01926 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02180 0.02188 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02237 0.02243 Eigenvalues --- 0.02255 0.02263 0.02275 0.02298 0.02420 Eigenvalues --- 0.02499 0.02526 0.03236 0.04660 0.04687 Eigenvalues --- 0.04901 0.05153 0.05480 0.05555 0.05596 Eigenvalues --- 0.05809 0.05971 0.06743 0.06914 0.07311 Eigenvalues --- 0.07450 0.08526 0.08586 0.09848 0.12795 Eigenvalues --- 0.15126 0.15626 0.15772 0.15855 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16018 0.16082 0.16191 0.16900 0.18350 Eigenvalues --- 0.18995 0.19353 0.20949 0.22024 0.22120 Eigenvalues --- 0.22410 0.22967 0.23285 0.23397 0.23990 Eigenvalues --- 0.24360 0.24542 0.24827 0.24960 0.25010 Eigenvalues --- 0.25168 0.25286 0.25810 0.26128 0.26990 Eigenvalues --- 0.27838 0.29584 0.29881 0.30691 0.31515 Eigenvalues --- 0.33002 0.33723 0.34441 0.34505 0.34536 Eigenvalues --- 0.34611 0.34688 0.34798 0.35338 0.35420 Eigenvalues --- 0.35428 0.35472 0.35495 0.35496 0.35667 Eigenvalues --- 0.35800 0.35978 0.36076 0.36608 0.37025 Eigenvalues --- 0.40163 0.40345 0.41123 0.42024 0.42454 Eigenvalues --- 0.43024 0.44628 0.45516 0.46063 0.46742 Eigenvalues --- 0.46858 0.46977 0.47583 0.47720 0.48063 Eigenvalues --- 0.48284 0.49167 0.49388 0.50984 0.51683 Eigenvalues --- 0.52535 0.53998 0.54373 0.56567 0.59628 Eigenvalues --- 0.63492 0.67850 1.26592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.47913561D-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= 1.74696573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 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2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 -0.00000 0.00000 0.00000 0.00000 1.85590 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25676 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 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2.09505 A59 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 -0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 -0.00000 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-0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.054496D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976750 6.695600 2 9 0 -1.994332 10.815301 2.800160 3 9 0 2.387429 9.359494 -0.035677 4 8 0 1.081006 8.426310 4.480075 5 7 0 1.111724 11.204393 5.090342 6 7 0 2.122925 10.931874 5.939925 7 7 0 2.690450 12.624073 4.552349 8 7 0 -0.489789 7.380854 6.490494 9 7 0 3.765623 4.212189 11.970148 10 6 0 3.042704 11.807991 5.577973 11 6 0 1.467078 12.210270 4.272041 12 6 0 -0.110322 10.433979 5.116346 13 6 0 -0.055213 9.193693 4.184461 14 6 0 -1.352949 8.342997 4.379188 15 6 0 -1.366354 7.119123 3.456262 16 6 0 -1.476125 7.894303 5.808612 17 6 0 -2.183974 7.277372 8.050633 18 6 0 -0.864730 7.031735 7.769228 19 6 0 2.980444 4.692239 11.259922 20 6 0 0.122832 6.437035 8.679358 21 6 0 -0.115425 6.360062 10.059236 22 6 0 0.815440 5.786387 10.908632 23 6 0 2.015157 5.281928 10.387160 24 6 0 2.268670 5.359999 9.011461 25 6 0 1.328013 5.933038 8.170801 26 6 0 0.069226 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300298 9.719484 0.666063 29 6 0 0.336646 10.505355 0.054531 30 6 0 -0.781842 10.868900 0.796896 31 6 0 -0.894627 10.438575 2.108512 32 1 0 4.000353 11.863018 6.078374 33 1 0 0.811862 12.606936 3.508982 34 1 0 0.897432 7.979333 5.329613 35 1 0 -2.211484 8.977559 4.142633 36 1 0 -2.733966 7.070046 8.957438 37 1 0 -1.029323 6.766670 10.479628 38 1 0 0.623696 5.733816 11.974870 39 1 0 3.197037 4.969376 8.608661 40 1 0 1.518851 5.987155 7.104867 41 1 0 1.958417 8.674983 2.423760 42 1 0 0.460283 10.822963 -0.974650 43 1 0 -1.568519 11.481840 0.371002 44 1 0 -0.941628 11.084356 4.839492 45 1 0 -0.251107 10.109712 6.148896 46 1 0 -0.485594 6.498871 3.638248 47 1 0 -2.260930 6.517509 3.635836 48 1 0 -1.365844 7.427490 2.407929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441521 3.878648 5.595279 2.844488 0.000000 6 N 5.931754 5.179142 6.184671 3.081332 1.348549 7 N 7.626901 5.318741 5.639085 4.496305 2.190275 8 N 2.553697 5.260954 7.401642 2.757201 4.375467 9 N 9.342771 12.683329 13.135220 9.003731 10.161979 10 C 7.212075 5.837243 6.159349 4.060715 2.081057 11 C 6.590540 4.011698 5.246942 3.809289 1.344500 12 C 4.083915 3.009920 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712534 3.806121 5.594979 2.957449 5.049804 16 C 1.734592 4.225110 7.157482 2.930352 4.262578 17 C 1.713029 6.334064 9.519525 4.972830 5.920004 18 C 2.540625 6.346890 8.769922 4.068077 5.337965 19 C 8.183119 11.567534 12.236237 7.969785 9.163186 20 C 3.979654 7.629977 9.466836 4.744395 6.048689 21 C 4.695207 8.722019 10.824423 6.068597 7.047222 22 C 6.069208 9.946462 11.619644 6.954571 7.955819 23 C 6.759193 10.210621 11.198244 6.756732 7.996753 24 C 6.292591 9.301278 9.892460 5.598774 7.132366 25 C 4.977817 7.982371 8.955961 4.460815 6.109271 26 C 5.260948 2.372442 3.624015 2.357488 3.010149 27 C 6.418414 3.621645 2.346607 2.648172 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670627 29 C 7.835510 3.614969 2.350925 4.945901 5.142839 30 C 6.922662 2.342237 3.607737 4.796067 4.704448 31 C 5.602350 1.352646 4.066185 3.684650 3.674674 32 H 7.999578 6.912354 6.800792 4.784152 3.123167 33 H 6.771564 3.403984 5.058942 4.300360 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241016 35 H 2.843641 2.286194 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036576 6.843726 37 H 4.419059 8.734809 11.356433 6.572863 7.302182 38 H 6.765842 10.809757 12.669235 7.976879 8.806935 39 H 7.118193 9.739807 9.728987 5.785603 7.456711 40 H 4.922037 7.360975 7.944461 3.609808 5.607462 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111791 43 H 7.364439 2.554682 4.507690 5.765478 5.434414 44 H 4.146609 2.310725 6.150207 3.359381 2.072098 45 H 3.494413 3.840666 6.765622 2.719068 2.043568 46 H 4.204344 4.648683 5.471303 2.622581 5.177059 47 H 3.462160 4.386393 6.569941 3.940152 5.954600 48 H 4.608852 3.467868 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442875 6.431304 0.000000 9 N 9.176939 11.266745 7.627292 0.000000 10 C 1.320828 1.357194 5.736789 9.953830 0.000000 11 C 2.201424 1.321532 5.663401 11.336378 2.085638 12 C 2.431783 3.599852 3.369547 10.035348 3.470243 13 C 3.293510 4.409254 2.965304 10.001554 4.286435 14 C 4.606504 5.891238 2.475556 10.044204 5.724076 15 C 5.734171 6.925572 3.169138 10.357303 6.776942 16 C 4.711395 6.427229 1.304397 8.888105 5.982472 17 C 6.029913 8.036493 2.305430 7.756008 7.345661 18 C 5.242472 7.366265 1.377543 6.858406 6.548455 19 C 8.244438 10.391806 6.482176 1.162487 9.106172 20 C 5.631024 7.867929 2.461142 5.389728 6.855028 21 C 6.548313 8.799806 3.730695 4.829853 7.728871 22 C 7.271423 9.522182 4.875027 3.508347 8.344840 23 C 7.191064 9.402560 5.085691 2.591201 8.171514 24 C 6.364068 8.533953 4.248321 3.508869 7.346059 25 C 5.531460 7.727832 2.867753 4.830974 6.646654 26 C 4.017568 4.363367 4.421440 11.335008 4.647098 27 C 4.389684 4.473323 5.177428 11.500560 4.769590 28 C 5.473593 5.047017 6.526684 12.813683 5.614686 29 C 6.165271 5.500884 7.201883 13.904810 6.287131 30 C 5.906977 5.407483 6.683474 13.777983 6.194170 31 C 4.901906 4.858140 5.358667 12.559366 5.423563 32 H 2.100222 2.150303 6.357751 9.659362 1.081906 33 H 3.230202 2.148954 6.155944 12.279569 3.145742 34 H 3.254506 5.039114 1.905309 8.155648 4.395737 35 H 5.082982 6.123226 3.320565 10.940958 6.138244 36 H 6.899891 8.926160 3.349440 7.712874 8.199929 37 H 6.920585 9.125707 4.072040 5.633696 8.125426 38 H 8.104816 10.336389 5.833606 3.491000 9.146994 39 H 6.620216 8.677828 4.888204 3.492308 7.481682 40 H 5.115880 7.206710 2.520810 5.645303 6.207710 41 H 4.181391 4.545556 4.920041 10.691869 4.576076 42 H 7.112495 6.226184 8.275211 14.906220 7.111684 43 H 6.703889 6.076774 7.445128 14.691532 6.962923 44 H 3.259706 3.955398 4.079938 10.964997 4.116298 45 H 2.521041 4.186136 2.760493 9.208793 3.749573 46 H 5.635033 6.959953 2.985501 9.629243 6.663196 47 H 6.634276 7.914941 3.468628 10.540142 7.738839 48 H 6.076776 6.932282 4.175762 11.318399 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552338 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883333 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207039 4.782702 4.811569 3.912245 4.669238 18 C 6.669697 4.379746 4.263793 3.667443 4.342918 19 C 10.375045 8.959014 8.918545 8.913519 9.256432 20 C 7.386587 5.359568 5.275884 4.929714 5.473906 21 C 8.379789 6.405387 6.522735 6.142185 6.763155 22 C 9.259332 7.483830 7.588296 7.339741 7.878720 23 C 9.257267 7.670904 7.619830 7.537242 7.927626 24 C 8.368445 6.824720 6.587683 6.593357 6.867908 25 C 7.390758 5.626453 5.332550 5.231805 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724543 3.582690 2.532715 3.619720 3.661284 28 C 4.385762 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351269 4.392920 3.848364 4.420313 4.634081 31 C 3.660247 3.108411 2.562013 3.123695 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855834 3.585850 4.860540 5.904532 34 H 4.398156 2.662017 1.921868 2.469772 3.061721 35 H 4.898875 2.735719 2.167480 1.093485 2.153864 36 H 8.125492 5.740518 5.870852 4.948534 5.668837 37 H 8.625481 6.561898 6.816778 6.309113 7.040276 38 H 10.098976 8.346835 8.551148 8.270993 8.856978 39 H 8.615659 7.279888 6.927881 7.069097 7.210629 40 H 6.837743 5.136405 4.613928 4.607228 4.787283 41 H 4.019428 3.824103 2.724671 3.859930 3.813248 42 H 5.519603 6.130019 5.434766 6.172652 6.057063 43 H 4.996355 5.073721 4.697679 5.095524 5.347242 44 H 2.718739 1.091196 2.188471 2.810003 4.220994 45 H 3.299558 1.091388 2.176343 2.732618 4.175844 46 H 6.069159 4.220270 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511145 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975348 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749116 10.280739 6.755626 27 C 4.868212 7.229870 6.544557 10.511700 7.359633 28 C 6.122551 8.522672 7.897233 11.845925 8.739210 29 C 6.573673 8.983932 8.545518 12.897394 9.538583 30 C 5.869204 8.214728 7.958902 12.719310 9.088073 31 C 4.527935 6.853058 6.606902 11.479758 7.760383 32 H 6.768698 7.947569 7.061820 8.905544 7.158321 33 H 5.721197 7.616160 7.214120 11.288147 8.079309 34 H 2.422900 4.170344 3.155135 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603778 2.939273 37 H 4.825928 2.737527 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779864 4.033615 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050823 9.622082 13.914803 10.608963 43 H 6.515103 8.776848 8.662131 13.614710 9.866078 44 H 3.376584 5.133028 5.001300 9.872372 6.121702 45 H 2.554310 3.921062 3.532131 8.118776 4.475670 46 H 2.763849 4.791627 4.182425 8.565468 5.078069 47 H 2.689319 4.480373 4.393032 9.430286 5.579060 48 H 3.434345 5.703681 5.399191 10.233748 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029856 9.070000 9.021704 7.912347 6.702384 27 C 8.693040 9.599574 9.351458 8.128485 7.044646 28 C 10.075797 10.982466 10.709933 9.465121 8.405893 29 C 10.838909 11.845227 11.698924 10.508758 9.368176 30 C 10.323017 11.429368 11.445988 10.350493 9.120784 31 C 8.969695 10.099964 10.178107 9.135047 7.873457 32 H 7.941625 8.390500 8.112791 7.341047 6.832592 33 H 9.098853 10.063535 10.119931 9.215079 8.157199 34 H 5.100711 5.995097 5.839871 4.721992 3.527757 35 H 6.800805 8.069980 8.397399 7.540823 6.166302 36 H 2.928274 4.248908 5.272157 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243796 9.035676 8.656315 7.381273 6.398762 42 H 11.916189 12.911453 12.736225 11.525478 10.406901 43 H 11.054681 12.213234 12.312801 11.263148 10.000798 44 H 7.088533 8.245618 8.554962 7.776864 6.541022 45 H 5.419321 6.517956 6.812220 6.091250 4.901666 46 H 6.433146 7.420162 7.299488 6.144462 4.914608 47 H 6.774072 7.930457 8.086530 7.124216 5.812746 48 H 7.825947 8.928223 8.927639 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616422 5.599630 6.417020 7.180020 7.193863 33 H 3.148703 3.672829 4.081438 4.071327 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294806 8.306130 9.593837 10.024558 9.210675 37 H 8.335393 9.139824 10.509629 11.159135 10.518785 38 H 10.049424 10.624573 12.009682 12.843070 12.381104 39 H 8.133776 8.164792 9.447011 10.583102 10.566908 40 H 5.881136 6.106778 7.445552 8.456889 8.301513 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321364 3.651430 4.732404 5.437924 5.220939 47 H 4.003988 4.723032 5.635117 5.956178 5.402026 48 H 2.662833 3.187475 3.923728 4.232045 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461398 0.000000 33 H 3.094384 4.161930 0.000000 34 H 4.431121 5.027103 4.973604 0.000000 35 H 2.829545 7.117576 4.765975 3.474296 0.000000 36 H 7.850983 8.752864 8.539071 5.212962 5.205184 37 H 9.142024 8.404846 9.278393 5.630772 6.814913 38 H 11.035627 9.150824 10.906257 7.019738 8.938906 39 H 9.428986 7.387149 9.488315 5.010008 8.078554 40 H 7.113619 6.460440 7.566487 2.739792 5.624299 41 H 3.368901 5.262060 4.237044 3.170741 4.520414 42 H 3.389606 7.959834 4.838298 6.929723 6.060564 43 H 2.135761 7.983216 4.096215 6.552579 4.572749 44 H 2.806687 5.154058 2.676422 3.641913 2.556706 45 H 4.104505 4.599344 3.786183 2.555168 3.024886 46 H 4.246018 7.406214 6.245684 2.639175 3.062187 47 H 4.424280 8.587439 6.821969 3.870537 2.512196 48 H 3.062405 7.870333 5.725503 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305408 0.000000 38 H 4.707897 2.456625 0.000000 39 H 6.301687 4.959123 4.305556 0.000000 40 H 4.763521 4.299983 4.958066 2.472565 0.000000 41 H 8.202636 8.801435 10.082442 7.315648 5.415755 42 H 11.087560 12.242260 13.914603 11.558294 9.475452 43 H 9.723635 11.167269 13.133748 11.531771 9.223251 44 H 6.023674 7.103607 9.054951 8.290245 6.096502 45 H 4.826186 5.526010 7.338645 6.660570 4.587167 46 H 5.803033 6.868176 8.444826 6.372294 4.036967 47 H 5.371081 6.958192 8.858596 7.544210 5.157732 48 H 6.700418 8.105693 9.917316 8.081540 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490507 6.393066 6.056204 4.762104 4.404146 47 H 4.891493 6.870117 5.981902 4.903615 4.822735 48 H 3.550662 5.128919 4.541795 4.411930 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562178071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000002 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 0.000000609 0.000000296 2 9 0.000000294 0.000001097 0.000000681 3 9 -0.000000374 0.000000465 -0.000000050 4 8 -0.000000108 -0.000000021 -0.000000117 5 7 0.000000574 -0.000000187 0.000000448 6 7 0.000000708 -0.000000591 0.000000232 7 7 0.000001023 -0.000000499 0.000000602 8 7 -0.000000108 -0.000000012 0.000000004 9 7 -0.000000421 -0.000002025 -0.000001102 10 6 0.000000866 -0.000000682 0.000000216 11 6 0.000000869 0.000000011 0.000000561 12 6 0.000000463 0.000000191 0.000000386 13 6 0.000000074 0.000000319 0.000000198 14 6 -0.000000134 0.000000639 0.000000074 15 6 -0.000000576 0.000000800 -0.000000085 16 6 -0.000000123 0.000000389 0.000000107 17 6 -0.000000009 0.000000153 0.000000000 18 6 -0.000000190 -0.000000078 -0.000000208 19 6 -0.000000406 -0.000001760 -0.000000986 20 6 -0.000000223 -0.000000534 -0.000000349 21 6 -0.000000115 -0.000000706 -0.000000414 22 6 -0.000000187 -0.000001081 -0.000000526 23 6 -0.000000284 -0.000001349 -0.000000712 24 6 -0.000000439 -0.000001135 -0.000000819 25 6 -0.000000448 -0.000000731 -0.000000591 26 6 -0.000000007 0.000000554 0.000000247 27 6 -0.000000119 0.000000382 0.000000001 28 6 -0.000000203 0.000000642 0.000000092 29 6 -0.000000034 0.000000974 0.000000394 30 6 0.000000172 0.000001141 0.000000511 31 6 0.000000134 0.000000952 0.000000425 32 1 0.000000909 -0.000001084 0.000000216 33 1 0.000000820 0.000000252 0.000000676 34 1 -0.000000177 -0.000000125 -0.000000149 35 1 -0.000000038 0.000000917 0.000000343 36 1 -0.000000001 0.000000168 0.000000018 37 1 0.000000080 -0.000000564 -0.000000181 38 1 -0.000000047 -0.000001245 -0.000000519 39 1 -0.000000583 -0.000001316 -0.000000939 40 1 -0.000000487 -0.000000617 -0.000000562 41 1 -0.000000278 0.000000119 -0.000000132 42 1 -0.000000068 0.000001136 0.000000418 43 1 0.000000246 0.000001419 0.000000743 44 1 0.000000585 0.000000454 0.000000590 45 1 0.000000478 0.000000014 0.000000359 46 1 -0.000000702 0.000000542 -0.000000277 47 1 -0.000000713 0.000001003 -0.000000092 48 1 -0.000000597 0.000001003 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000050 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 113 Trust test= 0.00D+00 RLast= 2.82D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00187 0.00292 0.00323 0.00412 0.00633 Eigenvalues --- 0.00833 0.00949 0.01132 0.01415 0.01639 Eigenvalues --- 0.01809 0.01930 0.02061 0.02070 0.02079 Eigenvalues --- 0.02139 0.02151 0.02178 0.02190 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02255 0.02262 0.02276 0.02297 0.02414 Eigenvalues --- 0.02498 0.02541 0.03235 0.04648 0.04685 Eigenvalues --- 0.04850 0.05163 0.05477 0.05554 0.05594 Eigenvalues --- 0.05801 0.05970 0.06735 0.06891 0.07308 Eigenvalues --- 0.07450 0.08523 0.08599 0.09837 0.12784 Eigenvalues --- 0.15124 0.15611 0.15776 0.15850 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16082 0.16189 0.16934 0.18342 Eigenvalues --- 0.18997 0.19317 0.20940 0.22009 0.22051 Eigenvalues --- 0.22375 0.22969 0.23280 0.23397 0.23987 Eigenvalues --- 0.24354 0.24515 0.24827 0.24964 0.25013 Eigenvalues --- 0.25169 0.25287 0.25808 0.26131 0.26986 Eigenvalues --- 0.27836 0.29579 0.29870 0.30679 0.31493 Eigenvalues --- 0.32985 0.33729 0.34428 0.34505 0.34520 Eigenvalues --- 0.34597 0.34688 0.34798 0.35338 0.35420 Eigenvalues --- 0.35429 0.35470 0.35494 0.35497 0.35667 Eigenvalues --- 0.35798 0.35977 0.36079 0.36604 0.37026 Eigenvalues --- 0.40154 0.40344 0.41118 0.42028 0.42455 Eigenvalues --- 0.43005 0.44631 0.45514 0.45958 0.46729 Eigenvalues --- 0.46854 0.46974 0.47580 0.47717 0.48063 Eigenvalues --- 0.48282 0.49143 0.49379 0.50979 0.51653 Eigenvalues --- 0.52525 0.53998 0.54367 0.56557 0.59607 Eigenvalues --- 0.63435 0.67744 1.26585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.30309630D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86528275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25676 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 -0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 -0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 -0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 -0.00001 -0.00001 1.28032 D6 -0.82427 0.00000 0.00000 -0.00001 -0.00001 -0.82428 D7 -2.92361 -0.00000 0.00000 -0.00001 -0.00001 -2.92362 D8 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 -0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D12 -3.10857 0.00000 0.00000 0.00000 0.00000 -3.10857 D13 0.04390 0.00000 0.00000 0.00000 0.00000 0.04391 D14 -1.56029 0.00000 0.00000 0.00001 0.00001 -1.56028 D15 2.57733 0.00000 0.00000 0.00001 0.00001 2.57734 D16 0.53724 0.00000 0.00000 0.00001 0.00001 0.53725 D17 1.54140 0.00000 0.00000 0.00001 0.00001 1.54141 D18 -0.60416 0.00000 0.00000 0.00001 0.00001 -0.60415 D19 -2.64425 0.00000 0.00000 0.00001 0.00001 -2.64424 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D23 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D25 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13275 D26 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01365 0.00000 0.00000 0.00000 0.00000 0.01365 D29 3.14150 0.00000 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0.00000 0.00000 0.00000 3.13960 D85 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11743 0.00000 0.00000 0.00000 0.00000 -3.11743 D88 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13868 D90 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D91 0.00627 -0.00000 0.00000 -0.00000 -0.00000 0.00627 D92 -3.13187 0.00000 0.00000 0.00000 0.00000 -3.13187 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D96 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D97 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13298 -0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D100 0.00487 -0.00000 0.00000 -0.00000 -0.00000 0.00487 D101 -3.12679 0.00000 0.00000 0.00000 0.00000 -3.12679 D102 0.01503 0.00000 0.00000 0.00000 0.00000 0.01504 D103 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000033 0.000004 NO Predicted change in Energy=-1.514711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964519 7.976700 6.695575 2 9 0 -1.994326 10.815320 2.800181 3 9 0 2.387413 9.359508 -0.035688 4 8 0 1.080999 8.426286 4.480059 5 7 0 1.111737 11.204361 5.090357 6 7 0 2.122942 10.931818 5.939926 7 7 0 2.690472 12.624037 4.552376 8 7 0 -0.489795 7.380844 6.490483 9 7 0 3.765647 4.212285 11.970174 10 6 0 3.042726 11.807934 5.577982 11 6 0 1.467093 12.210249 4.272070 12 6 0 -0.110314 10.433955 5.116355 13 6 0 -0.055216 9.193679 4.184457 14 6 0 -1.352957 8.342988 4.379177 15 6 0 -1.366369 7.119124 3.456239 16 6 0 -1.476135 7.894282 5.808597 17 6 0 -2.183989 7.277327 8.050610 18 6 0 -0.864739 7.031714 7.769213 19 6 0 2.980461 4.692312 11.259940 20 6 0 0.122828 6.437035 8.679350 21 6 0 -0.115425 6.360086 10.059230 22 6 0 0.815446 5.786434 10.908634 23 6 0 2.015166 5.281974 10.387169 24 6 0 2.268675 5.360020 9.011467 25 6 0 1.328011 5.933036 8.170799 26 6 0 0.069221 9.646554 2.735065 27 6 0 1.185613 9.289124 1.978584 28 6 0 1.300288 9.719499 0.666060 29 6 0 0.336641 10.505387 0.054541 30 6 0 -0.781841 10.868934 0.796913 31 6 0 -0.894627 10.438593 2.108525 32 1 0 4.000379 11.862942 6.078377 33 1 0 0.811875 12.606935 3.509023 34 1 0 0.897428 7.979309 5.329597 35 1 0 -2.211489 8.977557 4.142628 36 1 0 -2.733983 7.069988 8.957411 37 1 0 -1.029324 6.766699 10.479617 38 1 0 0.623707 5.733884 11.974874 39 1 0 3.197043 4.969397 8.608673 40 1 0 1.518847 5.987136 7.104864 41 1 0 1.958402 8.674972 2.423743 42 1 0 0.460279 10.823006 -0.974637 43 1 0 -1.568514 11.481886 0.371029 44 1 0 -0.941617 11.084342 4.839511 45 1 0 -0.251099 10.109678 6.148902 46 1 0 -0.485612 6.498865 3.638219 47 1 0 -2.260948 6.517513 3.635808 48 1 0 -1.365858 7.427501 2.407909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916618 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634313 4.241120 4.792660 0.000000 5 N 5.441542 3.878645 5.595280 2.844487 0.000000 6 N 5.931778 5.179138 6.184664 3.081322 1.348549 7 N 7.626924 5.318738 5.639089 4.496303 2.190276 8 N 2.553697 5.260948 7.401644 2.757199 4.375447 9 N 9.342770 12.683302 13.135225 9.003720 10.161902 10 C 7.212099 5.837239 6.159344 4.060708 2.081057 11 C 6.590561 4.011696 5.246950 3.809291 1.344501 12 C 4.083935 3.009918 5.825515 2.419677 1.444856 13 C 4.031228 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002833 5.874922 2.437470 3.842908 15 C 3.712522 3.806128 5.594976 2.957447 5.049803 16 C 1.734592 4.225110 7.157483 2.930355 4.262578 17 C 1.713029 6.334064 9.519527 4.972835 5.920008 18 C 2.540625 6.346883 8.769925 4.068078 5.337949 19 C 8.183118 11.567509 12.236242 7.969775 9.163115 20 C 3.979654 7.629964 9.466840 4.744392 6.048653 21 C 4.695205 8.721994 10.824421 6.068588 7.047172 22 C 6.069207 9.946433 11.619644 6.954561 7.955757 23 C 6.759192 10.210599 11.198249 6.756724 7.996691 24 C 6.292591 9.301267 9.892472 5.598770 7.132316 25 C 4.977817 7.982366 8.955973 4.460815 6.109236 26 C 5.260953 2.372442 3.624015 2.357488 3.010149 27 C 6.418416 3.621645 2.346607 2.648172 3.654685 28 C 7.588214 4.075509 1.343088 4.033247 4.670628 29 C 7.835512 3.614969 2.350925 4.945901 5.142837 30 C 6.922666 2.342237 3.607737 4.796067 4.704445 31 C 5.602356 1.352646 4.066185 3.684650 3.674672 32 H 7.999602 6.912350 6.800782 4.784141 3.123167 33 H 6.771583 3.403983 5.058960 4.300368 2.134888 34 H 4.096405 4.775264 5.736836 0.977344 3.241006 35 H 2.843643 2.286197 6.225280 3.355329 4.111043 36 H 2.447688 7.244728 10.599359 6.036581 6.843735 37 H 4.419056 8.734776 11.356424 6.572852 7.302131 38 H 6.765840 10.809722 12.669231 7.976867 8.806865 39 H 7.118193 9.739801 9.729005 5.785601 7.456663 40 H 4.922038 7.360981 7.944480 3.609815 5.607442 41 H 6.555249 4.510749 2.588713 2.249471 3.771668 42 H 8.869208 4.502709 2.595631 5.990264 6.111790 43 H 7.364444 2.554682 4.507690 5.765478 5.434410 44 H 4.146630 2.310723 6.150208 3.359381 2.072098 45 H 3.494438 3.840665 6.765622 2.719068 2.043568 46 H 4.204332 4.648689 5.471301 2.622578 5.177056 47 H 3.462141 4.386401 6.569937 3.940150 5.954600 48 H 4.608842 3.467877 4.877587 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442851 6.431285 0.000000 9 N 9.176846 11.266646 7.627291 0.000000 10 C 1.320828 1.357194 5.736766 9.953724 0.000000 11 C 2.201424 1.321532 5.663384 11.336295 2.085638 12 C 2.431783 3.599852 3.369528 10.035292 3.470242 13 C 3.293504 4.409254 2.965297 10.001534 4.286431 14 C 4.606501 5.891238 2.475557 10.044205 5.724073 15 C 5.734163 6.925571 3.169150 10.357335 6.776936 16 C 4.711394 6.427230 1.304398 8.888105 5.982472 17 C 6.029921 8.036499 2.305430 7.756007 7.345668 18 C 5.242455 7.366249 1.377543 6.858406 6.548439 19 C 8.244351 10.391717 6.482176 1.162487 9.106075 20 C 5.630983 7.867891 2.461142 5.389728 6.854987 21 C 6.548258 8.799749 3.730691 4.829853 7.728813 22 C 7.271353 9.522109 4.875024 3.508347 8.344764 23 C 7.190989 9.402486 5.085691 2.591201 8.171433 24 C 6.364003 8.533894 4.248323 3.508870 7.345990 25 C 5.531413 7.727792 2.867757 4.830974 6.646606 26 C 4.017562 4.363367 4.421436 11.334994 4.647093 27 C 4.389677 4.473326 5.177428 11.500555 4.769585 28 C 5.473586 5.047019 6.526684 12.813681 5.614680 29 C 6.165264 5.500883 7.201882 13.904802 6.287124 30 C 5.906970 5.407480 6.683471 13.777967 6.194163 31 C 4.901900 4.858138 5.358663 12.559346 5.423558 32 H 2.100222 2.150303 6.357728 9.659241 1.081906 33 H 3.230202 2.148954 6.155930 12.279495 3.145742 34 H 3.254488 5.039105 1.905309 8.155637 4.395722 35 H 5.082982 6.123228 3.320563 10.940953 6.138245 36 H 6.899903 8.926169 3.349440 7.712872 8.199941 37 H 6.920534 9.125649 4.072033 5.633696 8.125372 38 H 8.104741 10.336305 5.833602 3.490999 9.146910 39 H 6.620149 8.677769 4.888209 3.492309 7.481610 40 H 5.115847 7.206688 2.520819 5.645304 6.207678 41 H 4.181385 4.545561 4.920042 10.691869 4.576072 42 H 7.112487 6.226182 8.275212 14.906215 7.111676 43 H 6.703882 6.076769 7.445125 14.691512 6.962916 44 H 3.259708 3.955398 4.079920 10.964937 4.116299 45 H 2.521042 4.186136 2.760469 9.208730 3.749575 46 H 5.635023 6.959951 2.985517 9.629285 6.663187 47 H 6.634270 7.914941 3.468644 10.540189 7.738834 48 H 6.076768 6.932282 4.175772 11.318431 6.976616 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380058 1.552339 0.000000 14 C 4.787469 2.541601 1.563881 0.000000 15 C 5.883336 3.914303 2.559923 1.532918 0.000000 16 C 5.445280 2.965570 2.518983 1.503247 2.479215 17 C 7.207043 4.782706 4.811571 3.912245 4.669237 18 C 6.669682 4.379732 4.263789 3.667443 4.342927 19 C 10.374969 8.958962 8.918526 8.913521 9.256462 20 C 7.386553 5.359539 5.275874 4.929714 5.473923 21 C 8.379737 6.405345 6.522717 6.142181 6.763171 22 C 9.259267 7.483781 7.588276 7.339738 7.878742 23 C 9.257203 7.670857 7.619814 7.537243 7.927654 24 C 8.368396 6.824684 6.587674 6.593363 6.867937 25 C 7.390726 5.626427 5.332545 5.231812 5.558198 26 C 3.299842 2.514513 1.523586 2.534754 2.994815 27 C 3.724551 3.582692 2.532715 3.619719 3.661282 28 C 4.385768 4.722857 3.806967 4.766732 4.653828 29 C 4.687433 5.082011 4.350900 5.121834 5.092992 30 C 4.351269 4.392919 3.848365 4.420315 4.634087 31 C 3.660247 3.108410 2.562013 3.123697 3.613550 32 H 3.130640 4.457050 5.211502 6.628391 7.627674 33 H 1.081162 2.855834 3.585857 4.860546 5.904541 34 H 4.398151 2.662011 1.921867 2.469776 3.061726 35 H 4.898879 2.735722 2.167480 1.093485 2.153864 36 H 8.125499 5.740524 5.870856 4.948534 5.668834 37 H 8.625426 6.561853 6.816756 6.309104 7.040287 38 H 10.098901 8.346780 8.551124 8.270988 8.857000 39 H 8.615613 7.279856 6.927874 7.069106 7.210661 40 H 6.837728 5.136393 4.613932 4.607240 4.787309 41 H 4.019438 3.824105 2.724671 3.859927 3.813242 42 H 5.519606 6.130018 5.434767 6.172652 6.057066 43 H 4.996353 5.073719 4.697679 5.095527 5.347249 44 H 2.718739 1.091196 2.188472 2.810005 4.220996 45 H 3.299557 1.091388 2.176343 2.732619 4.175844 46 H 6.069162 4.220269 2.783099 2.168432 1.092506 47 H 6.834498 4.706992 3.511145 2.170117 1.092910 48 H 5.863052 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719446 3.025697 2.501347 3.715869 1.402411 22 C 5.975345 4.403145 3.772229 2.451083 2.423368 23 C 6.322710 5.203254 4.267217 1.428714 2.798528 24 C 5.541161 4.942220 3.762451 2.451143 2.423824 25 C 4.158090 3.762408 2.485260 3.716555 1.401822 26 C 3.860723 6.240609 5.749113 10.280726 6.755620 27 C 4.868213 7.229872 6.544557 10.511695 7.359633 28 C 6.122551 8.522674 7.897234 11.845923 8.739210 29 C 6.573674 8.983933 8.545518 12.897387 9.538581 30 C 5.869205 8.214728 7.958899 12.719296 9.088067 31 C 4.527936 6.853059 6.606898 11.479741 7.760375 32 H 6.768697 7.947577 7.061803 8.905435 7.158277 33 H 5.721200 7.616162 7.214106 11.288079 8.079278 34 H 2.422906 4.170350 3.155137 7.093120 3.768216 35 H 2.118887 4.261907 4.330376 9.796724 5.699573 36 H 3.489508 1.080635 2.215255 6.603776 2.939272 37 H 4.825920 2.737530 2.728298 4.581524 2.162659 38 H 6.862917 5.066086 4.646227 2.674004 3.406726 39 H 6.183363 5.881623 4.632054 2.674491 3.407310 40 H 3.779871 4.033612 2.685886 4.591029 2.151809 41 H 4.884953 7.125619 6.264541 9.746003 6.892773 42 H 7.638023 10.050824 9.622082 13.914798 10.608962 43 H 6.515104 8.776849 8.662127 13.614693 9.866071 44 H 3.376584 5.133030 5.001285 9.872317 6.121672 45 H 2.554310 3.921067 3.532113 8.118716 4.475633 46 H 2.763850 4.791626 4.182437 8.565508 5.078093 47 H 2.689319 4.480370 4.393044 9.430329 5.579084 48 H 3.434345 5.703680 5.399199 10.233778 6.521363 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029841 9.069984 9.021693 7.912344 6.702385 27 C 8.693032 9.599566 9.351456 8.128489 7.044653 28 C 10.075790 10.982459 10.709932 9.465129 8.405901 29 C 10.838897 11.845215 11.698918 10.508762 9.368183 30 C 10.323000 11.429349 11.445976 10.350492 9.120786 31 C 8.969676 10.099943 10.178092 9.135042 7.873457 32 H 7.941566 8.390419 8.112700 7.340968 6.832538 33 H 9.098803 10.063473 10.119874 9.215038 8.157173 34 H 5.100704 5.995088 5.839862 4.721987 3.527756 35 H 6.800795 8.069971 8.397394 7.540825 6.166305 36 H 2.928278 4.248910 5.272155 5.287107 4.290829 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243793 9.035673 8.656317 7.381280 6.398770 42 H 11.916178 12.911442 12.736222 11.525485 10.406909 43 H 11.054661 12.213213 12.312787 11.263145 10.000800 44 H 7.088487 8.245565 8.554913 7.776828 6.540997 45 H 5.419272 6.517899 6.812165 6.091206 4.901631 46 H 6.433171 7.420193 7.299524 6.144499 4.914639 47 H 6.774098 7.930491 8.086568 7.124253 5.812777 48 H 7.825962 8.928243 8.927665 7.816092 6.534620 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616415 5.599621 6.417010 7.180009 7.193855 33 H 3.148714 3.672845 4.081454 4.071338 3.593900 34 H 3.193310 3.609427 4.993910 5.875523 5.631616 35 H 2.762323 4.039859 4.996957 5.053681 4.100610 36 H 7.294808 8.306132 9.593839 10.024559 9.210676 37 H 8.335373 9.139811 10.509616 11.159115 10.518760 38 H 10.049403 10.624561 12.009670 12.843052 12.381079 39 H 8.133778 8.164801 9.447024 10.583112 10.566913 40 H 5.881147 6.106793 7.445569 8.456906 8.301527 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991594 4.930176 4.986489 4.051485 45 H 3.459966 4.486536 5.711444 6.135410 5.431568 46 H 3.321365 3.651428 4.732404 5.437928 5.220945 47 H 4.003988 4.723029 5.635115 5.956180 5.402031 48 H 2.662833 3.187470 3.923726 4.232047 3.844456 31 32 33 34 35 31 C 0.000000 32 H 6.461392 0.000000 33 H 3.094390 4.161931 0.000000 34 H 4.431122 5.027085 4.973603 0.000000 35 H 2.829545 7.117575 4.765980 3.474299 0.000000 36 H 7.850985 8.752878 8.539076 5.212968 5.205185 37 H 9.141998 8.404792 9.278338 5.630763 6.814898 38 H 11.035600 9.150735 10.906185 7.019727 8.938894 39 H 9.428987 7.387064 9.488279 5.010004 8.078559 40 H 7.113629 6.460401 7.566480 2.739797 5.624309 41 H 3.368901 5.262051 4.237061 3.170742 4.520411 42 H 3.389606 7.959823 4.838308 6.929724 6.060563 43 H 2.135761 7.983207 4.096216 6.552580 4.572749 44 H 2.806686 5.154060 2.676420 3.641908 2.556709 45 H 4.104504 4.599345 3.786181 2.555160 3.024890 46 H 4.246022 7.406201 6.245692 2.639181 3.062187 47 H 4.424285 8.587431 6.821977 3.870543 2.512197 48 H 3.062411 7.870323 5.725513 3.736739 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305419 0.000000 38 H 4.707902 2.456626 0.000000 39 H 6.301681 4.959124 4.305557 0.000000 40 H 4.763514 4.299982 4.958066 2.472566 0.000000 41 H 8.202638 8.801427 10.082437 7.315660 5.415770 42 H 11.087562 12.242241 13.914586 11.558307 9.475470 43 H 9.723637 11.167240 13.133719 11.531775 9.223264 44 H 6.023679 7.103557 9.054890 8.290214 6.096492 45 H 4.826194 5.525960 7.338584 6.660529 4.587147 46 H 5.803030 6.868194 8.444857 6.372334 4.036998 47 H 5.371076 6.958212 8.858631 7.544251 5.157760 48 H 6.700415 8.105701 9.917335 8.081573 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477847 5.986479 4.529721 0.000000 45 H 4.562575 7.194421 6.082955 1.772368 0.000000 46 H 3.490501 6.393070 6.056212 4.762104 4.404145 47 H 4.891487 6.870120 5.981910 4.903618 4.822736 48 H 3.550653 5.128922 4.541804 4.411934 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724280 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9573328022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000054 -0.000011 0.000008 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2207. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2207. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000130 0.000000638 0.000000140 2 9 0.000000355 0.000001044 0.000000619 3 9 -0.000000272 0.000000458 -0.000000112 4 8 -0.000000100 -0.000000115 -0.000000171 5 7 0.000000770 0.000000042 0.000000233 6 7 0.000000642 -0.000000522 0.000000366 7 7 0.000000912 -0.000000411 0.000000404 8 7 -0.000000438 0.000000220 -0.000000496 9 7 -0.000000538 -0.000002080 -0.000001235 10 6 0.000000864 -0.000000738 0.000000365 11 6 0.000000762 -0.000000176 0.000000609 12 6 0.000000381 0.000000053 0.000000460 13 6 -0.000000133 0.000000411 0.000000064 14 6 -0.000000171 0.000000564 0.000000251 15 6 -0.000000548 0.000000809 -0.000000094 16 6 0.000000109 0.000000456 0.000000026 17 6 -0.000000188 0.000000320 0.000000110 18 6 -0.000000126 -0.000000231 0.000000074 19 6 -0.000000329 -0.000001729 -0.000000862 20 6 -0.000000129 -0.000000537 -0.000000383 21 6 -0.000000050 -0.000000727 -0.000000208 22 6 -0.000000057 -0.000001146 -0.000000619 23 6 -0.000000398 -0.000001313 -0.000000855 24 6 -0.000000485 -0.000001128 -0.000000653 25 6 -0.000000278 -0.000000771 -0.000000536 26 6 0.000000048 0.000000560 0.000000231 27 6 -0.000000252 0.000000463 0.000000158 28 6 -0.000000208 0.000000573 0.000000254 29 6 -0.000000045 0.000000998 0.000000260 30 6 0.000000068 0.000001122 0.000000570 31 6 0.000000221 0.000000851 0.000000617 32 1 0.000000942 -0.000001020 0.000000253 33 1 0.000000905 0.000000202 0.000000710 34 1 -0.000000162 -0.000000073 -0.000000114 35 1 -0.000000001 0.000000879 0.000000343 36 1 -0.000000043 0.000000108 0.000000113 37 1 0.000000014 -0.000000562 -0.000000166 38 1 -0.000000066 -0.000001280 -0.000000559 39 1 -0.000000622 -0.000001319 -0.000000950 40 1 -0.000000493 -0.000000608 -0.000000628 41 1 -0.000000255 0.000000165 -0.000000164 42 1 -0.000000071 0.000001135 0.000000384 43 1 0.000000223 0.000001411 0.000000712 44 1 0.000000666 0.000000459 0.000000554 45 1 0.000000483 0.000000035 0.000000337 46 1 -0.000000742 0.000000543 -0.000000301 47 1 -0.000000702 0.000001001 -0.000000104 48 1 -0.000000592 0.000000967 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000608 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 0.000000081 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 114 DE= -4.09D-12 DEPred=-1.51D-11 R= 2.70D-01 Trust test= 2.70D-01 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00186 0.00293 0.00316 0.00431 0.00540 Eigenvalues --- 0.00796 0.00977 0.01114 0.01419 0.01640 Eigenvalues --- 0.01813 0.01951 0.02050 0.02079 0.02081 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02210 0.02217 0.02221 0.02237 0.02243 Eigenvalues --- 0.02255 0.02264 0.02273 0.02298 0.02420 Eigenvalues --- 0.02502 0.02614 0.03237 0.04663 0.04687 Eigenvalues --- 0.04860 0.05200 0.05481 0.05563 0.05597 Eigenvalues --- 0.05825 0.05984 0.06735 0.07004 0.07380 Eigenvalues --- 0.07454 0.08537 0.08584 0.09808 0.12764 Eigenvalues --- 0.15205 0.15637 0.15808 0.15846 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16021 0.16092 0.16167 0.16854 0.18408 Eigenvalues --- 0.19021 0.19429 0.21004 0.22029 0.22198 Eigenvalues --- 0.22543 0.22967 0.23286 0.23405 0.23990 Eigenvalues --- 0.24365 0.24606 0.24825 0.24961 0.25013 Eigenvalues --- 0.25132 0.25374 0.25809 0.26162 0.26951 Eigenvalues --- 0.27848 0.29553 0.29891 0.30938 0.31596 Eigenvalues --- 0.33174 0.33740 0.34438 0.34501 0.34536 Eigenvalues --- 0.34599 0.34703 0.34799 0.35337 0.35410 Eigenvalues --- 0.35420 0.35469 0.35492 0.35496 0.35618 Eigenvalues --- 0.35819 0.35935 0.35992 0.36460 0.37019 Eigenvalues --- 0.40161 0.40329 0.41130 0.42007 0.42448 Eigenvalues --- 0.43036 0.44577 0.45514 0.46246 0.46743 Eigenvalues --- 0.46869 0.46965 0.47581 0.47788 0.48064 Eigenvalues --- 0.48267 0.49130 0.49397 0.50720 0.51685 Eigenvalues --- 0.52549 0.53978 0.54377 0.56548 0.59613 Eigenvalues --- 0.63512 0.67726 1.26587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.33030066D-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= 1.85828728D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 -0.00000 2.95530 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25676 -0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.964885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976770 6.695608 2 9 0 -1.994334 10.815295 2.800153 3 9 0 2.387435 9.359491 -0.035673 4 8 0 1.081009 8.426319 4.480079 5 7 0 1.111720 11.204404 5.090335 6 7 0 2.122918 10.931895 5.939923 7 7 0 2.690441 12.624090 4.552340 8 7 0 -0.489785 7.380857 6.490498 9 7 0 3.765612 4.212153 11.970142 10 6 0 3.042695 11.808015 5.577970 11 6 0 1.467071 12.210278 4.272029 12 6 0 -0.110324 10.433987 5.116343 13 6 0 -0.055212 9.193698 4.184462 14 6 0 -1.352946 8.342999 4.379191 15 6 0 -1.366348 7.119121 3.456270 16 6 0 -1.476120 7.894311 5.808617 17 6 0 -2.183967 7.277389 8.050641 18 6 0 -0.864725 7.031742 7.769233 19 6 0 2.980436 4.692211 11.259917 20 6 0 0.122834 6.437035 8.679361 21 6 0 -0.115424 6.360055 10.059239 22 6 0 0.815438 5.786372 10.908632 23 6 0 2.015153 5.281909 10.387158 24 6 0 2.268667 5.359986 9.011459 25 6 0 1.328013 5.933034 8.170802 26 6 0 0.069227 9.646552 2.735064 27 6 0 1.185626 9.289125 1.978593 28 6 0 1.300302 9.719480 0.666063 29 6 0 0.336647 10.505345 0.054527 30 6 0 -0.781843 10.868891 0.796889 31 6 0 -0.894628 10.438569 2.108508 32 1 0 4.000341 11.863049 6.078375 33 1 0 0.811857 12.606936 3.508965 34 1 0 0.897435 7.979340 5.329615 35 1 0 -2.211483 8.977556 4.142634 36 1 0 -2.733959 7.070068 8.957448 37 1 0 -1.029320 6.766666 10.479633 38 1 0 0.623694 5.733797 11.974870 39 1 0 3.197032 4.969360 8.608658 40 1 0 1.518851 5.987156 7.104868 41 1 0 1.958421 8.674988 2.423765 42 1 0 0.460285 10.822949 -0.974655 43 1 0 -1.568521 11.481826 0.370992 44 1 0 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6.334065 9.519525 4.972829 5.920002 18 C 2.540625 6.346893 8.769921 4.068078 5.337971 19 C 8.183119 11.567546 12.236238 7.969793 9.163215 20 C 3.979655 7.629984 9.466836 4.744399 6.048703 21 C 4.695208 8.722030 10.824425 6.068602 7.047241 22 C 6.069209 9.946473 11.619646 6.954577 7.955843 23 C 6.759193 10.210632 11.198245 6.756739 7.996779 24 C 6.292591 9.301286 9.892460 5.598781 7.132389 25 C 4.977817 7.982377 8.955960 4.460821 6.109288 26 C 5.260945 2.372442 3.624014 2.357487 3.010148 27 C 6.418411 3.621644 2.346607 2.648170 3.654680 28 C 7.588210 4.075509 1.343088 4.033245 4.670625 29 C 7.835508 3.614969 2.350925 4.945900 5.142837 30 C 6.922659 2.342237 3.607737 4.796067 4.704447 31 C 5.602347 1.352646 4.066184 3.684649 3.674673 32 H 7.999567 6.912356 6.800798 4.784158 3.123166 33 H 6.771555 3.403983 5.058933 4.300356 2.134888 34 H 4.096393 4.775264 5.736831 0.977344 3.241020 35 H 2.843638 2.286197 6.225285 3.355329 4.111042 36 H 2.447688 7.244726 10.599357 6.036574 6.843723 37 H 4.419060 8.734820 11.356435 6.572868 7.302199 38 H 6.765842 10.809771 12.669238 7.976886 8.806960 39 H 7.118193 9.739814 9.728985 5.785610 7.456735 40 H 4.922036 7.360977 7.944458 3.609812 5.607475 41 H 6.555246 4.510749 2.588712 2.249470 3.771662 42 H 8.869205 4.502709 2.595632 5.990264 6.111790 43 H 7.364437 2.554682 4.507690 5.765477 5.434413 44 H 4.146598 2.310728 6.150208 3.359381 2.072098 45 H 3.494403 3.840669 6.765620 2.719066 2.043568 46 H 4.204347 4.648685 5.471308 2.622584 5.177061 47 H 3.462168 4.386392 6.569944 3.940153 5.954600 48 H 4.608857 3.467869 4.877594 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442884 6.431312 0.000000 9 N 9.176977 11.266785 7.627292 0.000000 10 C 1.320828 1.357194 5.736798 9.953874 0.000000 11 C 2.201424 1.321532 5.663408 11.336412 2.085638 12 C 2.431783 3.599852 3.369553 10.035370 3.470243 13 C 3.293513 4.409256 2.965307 10.001565 4.286438 14 C 4.606506 5.891239 2.475556 10.044205 5.724078 15 C 5.734174 6.925575 3.169133 10.357291 6.776946 16 C 4.711394 6.427229 1.304397 8.888106 5.982472 17 C 6.029910 8.036491 2.305430 7.756007 7.345657 18 C 5.242478 7.366272 1.377543 6.858406 6.548462 19 C 8.244473 10.391843 6.482177 1.162487 9.106211 20 C 5.631041 7.867945 2.461143 5.389728 6.855046 21 C 6.548332 8.799826 3.730696 4.829852 7.728891 22 C 7.271450 9.522209 4.875028 3.508346 8.344868 23 C 7.191095 9.402591 5.085691 2.591201 8.171548 24 C 6.364098 8.533982 4.248321 3.508870 7.346091 25 C 5.531483 7.727853 2.867752 4.830974 6.646678 26 C 4.017570 4.363369 4.421442 11.335017 4.647101 27 C 4.389686 4.473324 5.177429 11.500566 4.769594 28 C 5.473595 5.047018 6.526684 12.813688 5.614689 29 C 6.165273 5.500886 7.201884 13.904817 6.287134 30 C 5.906979 5.407484 6.683476 13.777992 6.194172 31 C 4.901907 4.858141 5.358669 12.559376 5.423565 32 H 2.100222 2.150303 6.357760 9.659411 1.081906 33 H 3.230202 2.148954 6.155949 12.279600 3.145742 34 H 3.254515 5.039120 1.905311 8.155657 4.395746 35 H 5.082983 6.123228 3.320566 10.940960 6.138247 36 H 6.899885 8.926155 3.349440 7.712874 8.199924 37 H 6.920601 9.125724 4.072042 5.633696 8.125443 38 H 8.104843 10.336418 5.833608 3.490999 9.147023 39 H 6.620248 8.677859 4.888204 3.492309 7.481718 40 H 5.115900 7.206727 2.520808 5.645304 6.207731 41 H 4.181393 4.545557 4.920041 10.691873 4.576081 42 H 7.112496 6.226185 8.275212 14.906226 7.111687 43 H 6.703890 6.076775 7.445131 14.691542 6.962925 44 H 3.259705 3.955398 4.079944 10.965018 4.116296 45 H 2.521038 4.186135 2.760501 9.208816 3.749571 46 H 5.635039 6.959959 2.985495 9.629227 6.663204 47 H 6.634279 7.914943 3.468623 10.540128 7.738843 48 H 6.076779 6.932285 4.175758 11.318388 6.976627 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563880 0.000000 15 C 5.883333 3.914303 2.559923 1.532919 0.000000 16 C 5.445278 2.965568 2.518981 1.503247 2.479215 17 C 7.207037 4.782700 4.811567 3.912245 4.669239 18 C 6.669703 4.379751 4.263795 3.667443 4.342915 19 C 10.375076 8.959035 8.918555 8.913520 9.256421 20 C 7.386602 5.359579 5.275889 4.929714 5.473900 21 C 8.379808 6.405401 6.522742 6.142187 6.763149 22 C 9.259357 7.483848 7.588305 7.339743 7.878712 23 C 9.257294 7.670922 7.619839 7.537242 7.927616 24 C 8.368468 6.824736 6.587691 6.593357 6.867898 25 C 7.390775 5.626465 5.332556 5.231805 5.558164 26 C 3.299837 2.514513 1.523586 2.534754 2.994815 27 C 3.724540 3.582690 2.532714 3.619720 3.661287 28 C 4.385758 4.722856 3.806966 4.766733 4.653831 29 C 4.687427 5.082012 4.350900 5.121834 5.092992 30 C 4.351268 4.392921 3.848364 4.420314 4.634083 31 C 3.660246 3.108412 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211512 6.628398 7.627689 33 H 1.081162 2.855835 3.585848 4.860538 5.904530 34 H 4.398160 2.662020 1.921868 2.469770 3.061716 35 H 4.898877 2.735720 2.167480 1.093485 2.153864 36 H 8.125488 5.740514 5.870850 4.948533 5.668838 37 H 8.625499 6.561911 6.816785 6.309116 7.040272 38 H 10.099003 8.346854 8.551157 8.270996 8.856971 39 H 8.615684 7.279905 6.927888 7.069096 7.210617 40 H 6.837756 5.136414 4.613931 4.607226 4.787274 41 H 4.019425 3.824102 2.724671 3.859931 3.813251 42 H 5.519601 6.130020 5.434766 6.172652 6.057065 43 H 4.996354 5.073722 4.697679 5.095525 5.347244 44 H 2.718740 1.091196 2.188472 2.810004 4.220996 45 H 3.299559 1.091388 2.176343 2.732619 4.175844 46 H 6.069162 4.220272 2.783102 2.168433 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735051 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719451 3.025696 2.501348 3.715869 1.402411 22 C 5.975349 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762452 2.451143 2.423825 25 C 4.158086 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749117 10.280747 6.755630 27 C 4.868211 7.229869 6.544557 10.511705 7.359635 28 C 6.122550 8.522671 7.897233 11.845929 8.739211 29 C 6.573673 8.983932 8.545519 12.897400 9.538586 30 C 5.869205 8.214728 7.958904 12.719319 9.088077 31 C 4.527935 6.853058 6.606904 11.479767 7.760388 32 H 6.768698 7.947565 7.061827 8.905589 7.158339 33 H 5.721196 7.616158 7.214125 11.288174 8.079321 34 H 2.422898 4.170343 3.155136 7.093138 3.768224 35 H 2.118887 4.261906 4.330378 9.796731 5.699577 36 H 3.489509 1.080635 2.215256 6.603777 2.939273 37 H 4.825930 2.737526 2.728301 4.581523 2.162659 38 H 6.862923 5.066084 4.646228 2.674003 3.406726 39 H 6.183357 5.881626 4.632054 2.674491 3.407310 40 H 3.779862 4.033615 2.685885 4.591029 2.151809 41 H 4.884952 7.125616 6.264539 9.746006 6.892772 42 H 7.638022 10.050823 9.622083 13.914808 10.608965 43 H 6.515104 8.776849 8.662133 13.614720 9.866083 44 H 3.376583 5.133025 5.001305 9.872392 6.121712 45 H 2.554309 3.921060 3.532137 8.118797 4.475682 46 H 2.763848 4.791626 4.182419 8.565453 5.078060 47 H 2.689320 4.480375 4.393029 9.430272 5.579052 48 H 3.434345 5.703682 5.399188 10.233737 6.521342 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029862 9.070007 9.021711 7.912353 6.702388 27 C 8.693044 9.599578 9.351462 8.128488 7.044648 28 C 10.075801 10.982470 10.709936 9.465123 8.405893 29 C 10.838914 11.845233 11.698928 10.508761 9.368178 30 C 10.323024 11.429376 11.445995 10.350498 9.120787 31 C 8.969702 10.099973 10.178115 9.135053 7.873461 32 H 7.941646 8.390530 8.112828 7.341084 6.832618 33 H 9.098871 10.063557 10.119955 9.215098 8.157213 34 H 5.100717 5.995104 5.839878 4.721999 3.527763 35 H 6.800808 8.069984 8.397401 7.540824 6.166302 36 H 2.928273 4.248907 5.272157 5.287113 4.290836 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243799 9.035679 8.656318 7.381275 6.398763 42 H 11.916194 12.911459 12.736230 11.525481 10.406902 43 H 11.054689 12.213243 12.312809 11.263153 10.000802 44 H 7.088546 8.245635 8.554980 7.776879 6.541034 45 H 5.419337 6.517974 6.812239 6.091268 4.901679 46 H 6.433137 7.420150 7.299474 6.144448 4.914595 47 H 6.774064 7.930447 8.086517 7.124204 5.812736 48 H 7.825942 8.928216 8.927629 7.816053 6.534587 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380243 2.723132 2.395690 1.385005 32 H 5.616426 5.599635 6.417026 7.180025 7.193867 33 H 3.148698 3.672821 4.081430 4.071320 3.593888 34 H 3.193308 3.609423 4.993906 5.875520 5.631614 35 H 2.762326 4.039864 4.996962 5.053684 4.100613 36 H 7.294805 8.306129 9.593837 10.024557 9.210675 37 H 8.335400 9.139828 10.509634 11.159141 10.518794 38 H 10.049432 10.624579 12.009687 12.843078 12.381113 39 H 8.133781 8.164795 9.447012 10.583104 10.566912 40 H 5.881138 6.106778 7.445550 8.456888 8.301513 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991594 4.930176 4.986492 4.051489 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321369 3.651435 4.732409 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956179 5.402026 48 H 2.662834 3.187476 3.923730 4.232046 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461401 0.000000 33 H 3.094380 4.161931 0.000000 34 H 4.431120 5.027113 4.973604 0.000000 35 H 2.829547 7.117578 4.765975 3.474295 0.000000 36 H 7.850983 8.752858 8.539068 5.212961 5.205183 37 H 9.142033 8.404861 9.278411 5.630777 6.814918 38 H 11.035637 9.150854 10.906283 7.019745 8.938911 39 H 9.428991 7.387191 9.488335 5.010015 8.078554 40 H 7.113620 6.460465 7.566496 2.739796 5.624297 41 H 3.368901 5.262066 4.237037 3.170739 4.520416 42 H 3.389606 7.959839 4.838291 6.929721 6.060567 43 H 2.135762 7.983218 4.096211 6.552579 4.572751 44 H 2.806690 5.154056 2.676425 3.641916 2.556708 45 H 4.104507 4.599341 3.786184 2.555170 3.024889 46 H 4.246021 7.406223 6.245684 2.639171 3.062188 47 H 4.424280 8.587444 6.821966 3.870534 2.512194 48 H 3.062407 7.870338 5.725500 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305405 0.000000 38 H 4.707896 2.456625 0.000000 39 H 6.301688 4.959124 4.305556 0.000000 40 H 4.763522 4.299983 4.958065 2.472565 0.000000 41 H 8.202635 8.801438 10.082446 7.315650 5.415755 42 H 11.087560 12.242266 13.914610 11.558295 9.475451 43 H 9.723635 11.167278 13.133759 11.531776 9.223251 44 H 6.023669 7.103621 9.054969 8.290261 6.096510 45 H 4.826182 5.526025 7.338665 6.660587 4.587177 46 H 5.803033 6.868168 8.444815 6.372279 4.036954 47 H 5.371084 6.958186 8.858586 7.544196 5.157722 48 H 6.700419 8.105691 9.917310 8.081527 5.697117 41 42 43 44 45 41 H 0.000000 42 H 4.290385 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986482 4.529726 0.000000 45 H 4.562571 7.194422 6.082959 1.772369 0.000000 46 H 3.490513 6.393070 6.056207 4.762107 4.404148 47 H 4.891496 6.870118 5.981902 4.903615 4.822736 48 H 3.550663 5.128921 4.541797 4.411933 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724274 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9556341527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000073 0.000015 -0.000012 Rot= 1.000000 -0.000000 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2811 2733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2604 2512. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000037 0.000000513 0.000000444 2 9 0.000000447 0.000001027 0.000000682 3 9 -0.000000325 0.000000453 -0.000000098 4 8 0.000000049 -0.000000029 -0.000000311 5 7 0.000000305 -0.000000284 0.000000636 6 7 0.000000839 -0.000000450 0.000000258 7 7 0.000001048 -0.000000446 0.000000555 8 7 0.000000007 -0.000000132 -0.000000092 9 7 -0.000000476 -0.000002032 -0.000001170 10 6 0.000000829 -0.000000769 0.000000229 11 6 0.000000828 -0.000000175 0.000000600 12 6 0.000000774 0.000000080 0.000000079 13 6 0.000000238 0.000000612 0.000000255 14 6 -0.000000112 0.000000454 0.000000139 15 6 -0.000000628 0.000000919 0.000000060 16 6 -0.000000562 0.000000352 0.000000128 17 6 -0.000000073 0.000000258 -0.000000285 18 6 -0.000000150 -0.000000126 0.000000097 19 6 -0.000000319 -0.000001771 -0.000000922 20 6 -0.000000220 -0.000000457 -0.000000447 21 6 -0.000000130 -0.000000703 -0.000000521 22 6 -0.000000076 -0.000001130 -0.000000594 23 6 -0.000000361 -0.000001322 -0.000000642 24 6 -0.000000574 -0.000001111 -0.000000860 25 6 -0.000000432 -0.000000739 -0.000000559 26 6 -0.000000030 0.000000576 0.000000166 27 6 0.000000015 0.000000316 -0.000000048 28 6 -0.000000348 0.000000709 0.000000106 29 6 0.000000105 0.000000972 0.000000324 30 6 0.000000168 0.000001089 0.000000643 31 6 -0.000000198 0.000001058 0.000000372 32 1 0.000000929 -0.000001067 0.000000202 33 1 0.000000829 0.000000328 0.000000663 34 1 -0.000000196 -0.000000257 0.000000183 35 1 -0.000000014 0.000001036 0.000000297 36 1 0.000000010 0.000000169 0.000000045 37 1 0.000000087 -0.000000540 -0.000000169 38 1 -0.000000046 -0.000001233 -0.000000509 39 1 -0.000000580 -0.000001309 -0.000000919 40 1 -0.000000475 -0.000000620 -0.000000568 41 1 -0.000000342 0.000000145 -0.000000108 42 1 -0.000000061 0.000001121 0.000000424 43 1 0.000000238 0.000001412 0.000000743 44 1 0.000000447 0.000000459 0.000000561 45 1 0.000000449 0.000000078 0.000000367 46 1 -0.000000655 0.000000573 -0.000000268 47 1 -0.000000706 0.000000975 -0.000000114 48 1 -0.000000590 0.000001017 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000614 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 0.000000070 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 115 DE= 1.59D-11 DEPred=-2.96D-11 R=-5.37D-01 Trust test=-5.37D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00195 0.00294 0.00318 0.00440 0.00567 Eigenvalues --- 0.00809 0.00972 0.01133 0.01422 0.01639 Eigenvalues --- 0.01814 0.01956 0.02052 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02180 0.02194 0.02201 Eigenvalues --- 0.02210 0.02215 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02272 0.02299 0.02418 Eigenvalues --- 0.02501 0.02722 0.03235 0.04659 0.04687 Eigenvalues --- 0.04847 0.05196 0.05483 0.05567 0.05593 Eigenvalues --- 0.05837 0.05984 0.06737 0.06939 0.07374 Eigenvalues --- 0.07441 0.08535 0.08580 0.09773 0.12741 Eigenvalues --- 0.15168 0.15649 0.15828 0.15858 0.15963 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16022 0.16095 0.16165 0.16833 0.18429 Eigenvalues --- 0.18945 0.19416 0.21080 0.22035 0.22140 Eigenvalues --- 0.22473 0.22970 0.23274 0.23411 0.23986 Eigenvalues --- 0.24359 0.24642 0.24807 0.24968 0.25013 Eigenvalues --- 0.25126 0.25353 0.25807 0.26104 0.27045 Eigenvalues --- 0.27856 0.29548 0.29878 0.30965 0.31667 Eigenvalues --- 0.33046 0.33784 0.34432 0.34506 0.34538 Eigenvalues --- 0.34596 0.34708 0.34794 0.35339 0.35418 Eigenvalues --- 0.35421 0.35469 0.35495 0.35499 0.35621 Eigenvalues --- 0.35808 0.35964 0.36001 0.36464 0.37106 Eigenvalues --- 0.40135 0.40348 0.41102 0.42039 0.42440 Eigenvalues --- 0.43010 0.44525 0.45511 0.46071 0.46743 Eigenvalues --- 0.46863 0.46968 0.47587 0.47770 0.48084 Eigenvalues --- 0.48255 0.49153 0.49229 0.50887 0.51681 Eigenvalues --- 0.52547 0.53993 0.54357 0.56552 0.59584 Eigenvalues --- 0.63463 0.67690 1.26538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-6.57510221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95440660D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 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R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 0.00000 0.00000 -0.00000 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D103 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-1.168655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964505 7.976740 6.695594 2 9 0 -1.994331 10.815302 2.800163 3 9 0 2.387431 9.359502 -0.035675 4 8 0 1.081005 8.426304 4.480072 5 7 0 1.111724 11.204387 5.090345 6 7 0 2.122928 10.931863 5.939922 7 7 0 2.690446 12.624074 4.552357 8 7 0 -0.489790 7.380849 6.490491 9 7 0 3.765626 4.212205 11.970152 10 6 0 3.042705 11.807985 5.577972 11 6 0 1.467072 12.210271 4.272050 12 6 0 -0.110322 10.433972 5.116349 13 6 0 -0.055213 9.193689 4.184461 14 6 0 -1.352950 8.342993 4.379185 15 6 0 -1.366355 7.119121 3.456256 16 6 0 -1.476127 7.894296 5.808608 17 6 0 -2.183977 7.277364 8.050628 18 6 0 -0.864731 7.031730 7.769224 19 6 0 2.980446 4.692250 11.259924 20 6 0 0.122831 6.437035 8.679356 21 6 0 -0.115418 6.360081 10.059236 22 6 0 0.815448 5.786410 10.908634 23 6 0 2.015158 5.281935 10.387161 24 6 0 2.268664 5.359986 9.011459 25 6 0 1.328005 5.933022 8.170797 26 6 0 0.069226 9.646552 2.735066 27 6 0 1.185624 9.289126 1.978592 28 6 0 1.300300 9.719490 0.666065 29 6 0 0.336649 10.505363 0.054535 30 6 0 -0.781840 10.868907 0.796900 31 6 0 -0.894626 10.438577 2.108515 32 1 0 4.000356 11.863008 6.078370 33 1 0 0.811854 12.606943 3.508997 34 1 0 0.897432 7.979327 5.329610 35 1 0 -2.211485 8.977555 4.142630 36 1 0 -2.733968 7.070036 8.957433 37 1 0 -1.029310 6.766703 10.479629 38 1 0 0.623711 5.733855 11.974874 39 1 0 3.197025 4.969351 8.608659 40 1 0 1.518838 5.987125 7.104862 41 1 0 1.958417 8.674984 2.423759 42 1 0 0.460287 10.822974 -0.974646 43 1 0 -1.568517 11.481849 0.371007 44 1 0 -0.941629 11.084350 4.839497 45 1 0 -0.251106 10.109703 6.148898 46 1 0 -0.485596 6.498868 3.638242 47 1 0 -2.260931 6.517508 3.635828 48 1 0 -1.365843 7.427491 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634307 4.241120 4.792659 0.000000 5 N 5.441523 3.878646 5.595277 2.844489 0.000000 6 N 5.931759 5.179140 6.184662 3.081329 1.348549 7 N 7.626903 5.318738 5.639086 4.496309 2.190276 8 N 2.553697 5.260953 7.401642 2.757201 4.375465 9 N 9.342770 12.683324 13.135219 9.003728 10.161966 10 C 7.212079 5.837240 6.159342 4.060716 2.081057 11 C 6.590541 4.011696 5.246947 3.809294 1.344500 12 C 4.083916 3.009920 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712533 3.806122 5.594980 2.957448 5.049804 16 C 1.734592 4.225110 7.157483 2.930353 4.262578 17 C 1.713029 6.334063 9.519526 4.972830 5.920002 18 C 2.540625 6.346888 8.769922 4.068077 5.337962 19 C 8.183118 11.567529 12.236236 7.969782 9.163174 20 C 3.979654 7.629974 9.466836 4.744394 6.048682 21 C 4.695207 8.722010 10.824418 6.068589 7.047202 22 C 6.069208 9.946452 11.619639 6.954564 7.955799 23 C 6.759193 10.210617 11.198243 6.756730 7.996743 24 C 6.292590 9.301279 9.892465 5.598777 7.132368 25 C 4.977816 7.982374 8.955967 4.460820 6.109276 26 C 5.260949 2.372442 3.624015 2.357488 3.010148 27 C 6.418414 3.621645 2.346607 2.648171 3.654682 28 C 7.588212 4.075509 1.343088 4.033246 4.670625 29 C 7.835510 3.614969 2.350925 4.945901 5.142836 30 C 6.922662 2.342237 3.607737 4.796067 4.704445 31 C 5.602351 1.352646 4.066185 3.684650 3.674672 32 H 7.999583 6.912351 6.800781 4.784150 3.123167 33 H 6.771563 3.403982 5.058954 4.300368 2.134888 34 H 4.096398 4.775265 5.736834 0.977344 3.241016 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447688 7.244726 10.599358 6.036576 6.843725 37 H 4.419059 8.734793 11.356423 6.572852 7.302153 38 H 6.765842 10.809744 12.669227 7.976870 8.806907 39 H 7.118192 9.739812 9.728997 5.785611 7.456721 40 H 4.922035 7.360984 7.944473 3.609822 5.607481 41 H 6.555248 4.510749 2.588713 2.249470 3.771665 42 H 8.869207 4.502709 2.595631 5.990264 6.111789 43 H 7.364440 2.554682 4.507690 5.765478 5.434411 44 H 4.146609 2.310726 6.150207 3.359381 2.072098 45 H 3.494416 3.840668 6.765621 2.719067 2.043568 46 H 4.204343 4.648684 5.471305 2.622580 5.177059 47 H 3.462159 4.386394 6.569942 3.940151 5.954600 48 H 4.608852 3.467869 4.877593 3.358347 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442873 6.431304 0.000000 9 N 9.176925 11.266732 7.627291 0.000000 10 C 1.320828 1.357194 5.736788 9.953816 0.000000 11 C 2.201424 1.321532 5.663400 11.336366 2.085638 12 C 2.431784 3.599852 3.369543 10.035337 3.470243 13 C 3.293508 4.409256 2.965302 10.001550 4.286434 14 C 4.606504 5.891239 2.475556 10.044203 5.724076 15 C 5.734169 6.925574 3.169140 10.357308 6.776941 16 C 4.711396 6.427231 1.304397 8.888105 5.982474 17 C 6.029915 8.036493 2.305430 7.756007 7.345662 18 C 5.242470 7.366263 1.377543 6.858406 6.548454 19 C 8.244424 10.391795 6.482176 1.162487 9.106159 20 C 5.631018 7.867924 2.461142 5.389728 6.855023 21 C 6.548293 8.799784 3.730693 4.829853 7.728850 22 C 7.271402 9.522160 4.875025 3.508347 8.344818 23 C 7.191053 9.402551 5.085691 2.591201 8.171504 24 C 6.364070 8.533960 4.248322 3.508869 7.346064 25 C 5.531467 7.727842 2.867754 4.830973 6.646663 26 C 4.017564 4.363368 4.421439 11.335005 4.647094 27 C 4.389677 4.473325 5.177428 11.500557 4.769585 28 C 5.473585 5.047017 6.526684 12.813681 5.614679 29 C 6.165264 5.500882 7.201883 13.904808 6.287124 30 C 5.906972 5.407480 6.683473 13.777979 6.194164 31 C 4.901902 4.858138 5.358666 12.559361 5.423559 32 H 2.100222 2.150303 6.357751 9.659347 1.081906 33 H 3.230202 2.148954 6.155943 12.279558 3.145742 34 H 3.254503 5.039117 1.905309 8.155645 4.395737 35 H 5.082982 6.123226 3.320565 10.940956 6.138245 36 H 6.899893 8.926159 3.349440 7.712873 8.199931 37 H 6.920556 9.125674 4.072036 5.633697 8.125396 38 H 8.104788 10.336357 5.833604 3.490999 9.146963 39 H 6.620226 8.677845 4.888207 3.492308 7.481697 40 H 5.115901 7.206736 2.520814 5.645304 6.207735 41 H 4.181384 4.545559 4.920041 10.691867 4.576072 42 H 7.112487 6.226181 8.275212 14.906218 7.111676 43 H 6.703884 6.076769 7.445127 14.691527 6.962917 44 H 3.259707 3.955397 4.079933 10.964984 4.116298 45 H 2.521042 4.186136 2.760488 9.208780 3.749574 46 H 5.635030 6.959956 2.985503 9.629249 6.663196 47 H 6.634275 7.914943 3.468631 10.540151 7.738839 48 H 6.076772 6.932283 4.175763 11.318404 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380058 1.552339 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883335 3.914302 2.559923 1.532918 0.000000 16 C 5.445280 2.965569 2.518982 1.503247 2.479215 17 C 7.207037 4.782700 4.811568 3.912245 4.669239 18 C 6.669694 4.379741 4.263791 3.667443 4.342920 19 C 10.375033 8.959003 8.918541 8.913519 9.256437 20 C 7.386581 5.359560 5.275881 4.929714 5.473909 21 C 8.379768 6.405369 6.522726 6.142183 6.763160 22 C 9.259311 7.483813 7.588287 7.339739 7.878725 23 C 9.257257 7.670894 7.619826 7.537241 7.927631 24 C 8.368449 6.824719 6.587685 6.593359 6.867911 25 C 7.390766 5.626455 5.332553 5.231807 5.558175 26 C 3.299841 2.514513 1.523586 2.534754 2.994815 27 C 3.724548 3.582690 2.532715 3.619720 3.661285 28 C 4.385765 4.722856 3.806966 4.766733 4.653830 29 C 4.687431 5.082012 4.350900 5.121835 5.092992 30 C 4.351268 4.392920 3.848365 4.420314 4.634083 31 C 3.660247 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211506 6.628395 7.627681 33 H 1.081162 2.855834 3.585855 4.860542 5.904537 34 H 4.398160 2.662017 1.921868 2.469773 3.061721 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125489 5.740516 5.870852 4.948534 5.668838 37 H 8.625450 6.561873 6.816764 6.309108 7.040281 38 H 10.098946 8.346812 8.551136 8.270990 8.856984 39 H 8.615673 7.279894 6.927887 7.069100 7.210631 40 H 6.837766 5.136418 4.613939 4.607233 4.787283 41 H 4.019435 3.824102 2.724671 3.859930 3.813249 42 H 5.519604 6.130019 5.434767 6.172652 6.057065 43 H 4.996352 5.073721 4.697679 5.095525 5.347244 44 H 2.718738 1.091196 2.188471 2.810002 4.220994 45 H 3.299557 1.091388 2.176343 2.732619 4.175844 46 H 6.069164 4.220270 2.783100 2.168432 1.092506 47 H 6.834497 4.706990 3.511145 2.170116 1.092910 48 H 5.863051 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719448 3.025698 2.501347 3.715869 1.402411 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267217 1.428714 2.798528 24 C 5.541159 4.942220 3.762451 2.451143 2.423824 25 C 4.158088 3.762408 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755624 27 C 4.868213 7.229870 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573674 8.983932 8.545518 12.897392 9.538582 30 C 5.869205 8.214727 7.958901 12.719307 9.088071 31 C 4.527935 6.853058 6.606900 11.479754 7.760381 32 H 6.768701 7.947572 7.061820 8.905531 7.158317 33 H 5.721198 7.616156 7.214116 11.288137 8.079302 34 H 2.422902 4.170344 3.155135 7.093127 3.768218 35 H 2.118887 4.261907 4.330377 9.796727 5.699575 36 H 3.489508 1.080635 2.215255 6.603776 2.939272 37 H 4.825924 2.737531 2.728299 4.581524 2.162659 38 H 6.862919 5.066087 4.646227 2.674003 3.406726 39 H 6.183360 5.881624 4.632053 2.674491 3.407310 40 H 3.779866 4.033612 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746001 6.892770 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776848 8.662129 13.614706 9.866076 44 H 3.376582 5.133024 5.001294 9.872360 6.121693 45 H 2.554310 3.921060 3.532125 8.118763 4.475660 46 H 2.763849 4.791628 4.182427 8.565475 5.078074 47 H 2.689319 4.480375 4.393036 9.430294 5.579065 48 H 3.434345 5.703682 5.399193 10.233753 6.521351 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029848 9.069992 9.021701 7.912350 6.702388 27 C 8.693033 9.599568 9.351457 8.128489 7.044652 28 C 10.075791 10.982460 10.709931 9.465126 8.405898 29 C 10.838901 11.845220 11.698922 10.508762 9.368181 30 C 10.323009 11.429360 11.445985 10.350496 9.120788 31 C 8.969686 10.099956 10.178103 9.135049 7.873461 32 H 7.941605 8.390478 8.112780 7.341053 6.832601 33 H 9.098832 10.063514 10.119922 9.215084 8.157207 34 H 5.100705 5.995091 5.839868 4.721995 3.527762 35 H 6.800801 8.069977 8.397397 7.540824 6.166304 36 H 2.928278 4.248910 5.272156 5.287109 4.290831 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243790 9.035670 8.656314 7.381277 6.398767 42 H 11.916182 12.911446 12.736224 11.525483 10.406906 43 H 11.054672 12.213226 12.312798 11.263151 10.000802 44 H 7.088513 8.245599 8.554951 7.776862 6.541023 45 H 5.419301 6.517936 6.812207 6.091248 4.901666 46 H 6.433153 7.420169 7.299493 6.144466 4.914610 47 H 6.774082 7.930468 8.086537 7.124219 5.812748 48 H 7.825951 8.928228 8.927643 7.816067 6.534598 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616417 5.599622 6.417010 7.180010 7.193856 33 H 3.148710 3.672840 4.081449 4.071335 3.593897 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053683 4.100611 36 H 7.294806 8.306130 9.593838 10.024558 9.210675 37 H 8.335380 9.139813 10.509618 11.159122 10.518772 38 H 10.049413 10.624564 12.009672 12.843060 12.381092 39 H 8.133783 8.164801 9.447020 10.583110 10.566915 40 H 5.881148 6.106790 7.445563 8.456900 8.301524 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321366 3.651431 4.732406 5.437927 5.220941 47 H 4.003988 4.723033 5.635118 5.956179 5.402027 48 H 2.662833 3.187475 3.923729 4.232046 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461393 0.000000 33 H 3.094387 4.161930 0.000000 34 H 4.431121 5.027102 4.973609 0.000000 35 H 2.829545 7.117576 4.765975 3.474297 0.000000 36 H 7.850983 8.752868 8.539066 5.212963 5.205184 37 H 9.142010 8.404816 9.278361 5.630762 6.814907 38 H 11.035615 9.150792 10.906228 7.019729 8.938902 39 H 9.428993 7.387165 9.488330 5.010014 8.078557 40 H 7.113629 6.460465 7.566509 2.739805 5.624304 41 H 3.368901 5.262053 4.237057 3.170741 4.520414 42 H 3.389606 7.959824 4.838305 6.929723 6.060565 43 H 2.135761 7.983208 4.096215 6.552580 4.572749 44 H 2.806688 5.154059 2.676419 3.641912 2.556705 45 H 4.104506 4.599345 3.786181 2.555166 3.024889 46 H 4.246019 7.406212 6.245691 2.639175 3.062187 47 H 4.424281 8.587438 6.821973 3.870539 2.512196 48 H 3.062406 7.870329 5.725509 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305418 0.000000 38 H 4.707902 2.456626 0.000000 39 H 6.301682 4.959124 4.305556 0.000000 40 H 4.763515 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801425 10.082434 7.315658 5.415767 42 H 11.087561 12.242248 13.914593 11.558303 9.475463 43 H 9.723635 11.167254 13.133736 11.531778 9.223261 44 H 6.023670 7.103580 9.054926 8.290250 6.096513 45 H 4.826184 5.525982 7.338620 6.660574 4.587179 46 H 5.803034 6.868182 8.444835 6.372296 4.036965 47 H 5.371083 6.958204 8.858609 7.544211 5.157728 48 H 6.700419 8.105697 9.917322 8.081543 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490508 6.393068 6.056206 4.762103 4.404146 47 H 4.891494 6.870119 5.981904 4.903614 4.822736 48 H 3.550661 5.128921 4.541797 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564201671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000040 -0.000005 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2449 1405. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 0.000000647 0.000000273 2 9 0.000000311 0.000001069 0.000000675 3 9 -0.000000346 0.000000464 -0.000000057 4 8 -0.000000105 -0.000000031 -0.000000116 5 7 0.000000629 -0.000000038 0.000000360 6 7 0.000000748 -0.000000587 0.000000354 7 7 0.000000884 -0.000000474 0.000000477 8 7 -0.000000177 0.000000005 -0.000000012 9 7 -0.000000477 -0.000002068 -0.000001160 10 6 0.000000834 -0.000000718 0.000000317 11 6 0.000000891 -0.000000049 0.000000466 12 6 0.000000440 0.000000126 0.000000374 13 6 0.000000077 0.000000329 0.000000196 14 6 -0.000000160 0.000000575 0.000000080 15 6 -0.000000574 0.000000810 -0.000000109 16 6 -0.000000093 0.000000462 0.000000097 17 6 0.000000004 0.000000200 0.000000054 18 6 -0.000000111 -0.000000129 -0.000000232 19 6 -0.000000221 -0.000001823 -0.000000813 20 6 -0.000000229 -0.000000518 -0.000000382 21 6 -0.000000082 -0.000000708 -0.000000409 22 6 -0.000000297 -0.000001053 -0.000000498 23 6 -0.000000379 -0.000001310 -0.000000789 24 6 -0.000000434 -0.000001113 -0.000000930 25 6 -0.000000454 -0.000000703 -0.000000570 26 6 -0.000000004 0.000000558 0.000000222 27 6 -0.000000154 0.000000422 0.000000046 28 6 -0.000000213 0.000000643 0.000000105 29 6 -0.000000038 0.000000956 0.000000368 30 6 0.000000142 0.000001124 0.000000534 31 6 0.000000172 0.000000930 0.000000470 32 1 0.000000916 -0.000001054 0.000000246 33 1 0.000000876 0.000000213 0.000000713 34 1 -0.000000203 -0.000000103 -0.000000148 35 1 -0.000000023 0.000000917 0.000000346 36 1 -0.000000036 0.000000158 0.000000048 37 1 0.000000067 -0.000000580 -0.000000167 38 1 -0.000000051 -0.000001278 -0.000000514 39 1 -0.000000561 -0.000001323 -0.000000935 40 1 -0.000000467 -0.000000612 -0.000000547 41 1 -0.000000277 0.000000137 -0.000000130 42 1 -0.000000072 0.000001130 0.000000408 43 1 0.000000236 0.000001410 0.000000727 44 1 0.000000606 0.000000456 0.000000602 45 1 0.000000463 0.000000010 0.000000361 46 1 -0.000000705 0.000000542 -0.000000280 47 1 -0.000000703 0.000001001 -0.000000098 48 1 -0.000000598 0.000000979 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000604 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 0.000000033 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 116 DE= -3.05D-11 DEPred=-1.17D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00185 0.00290 0.00320 0.00431 0.00585 Eigenvalues --- 0.00806 0.00977 0.01126 0.01425 0.01638 Eigenvalues --- 0.01813 0.01951 0.02051 0.02079 0.02082 Eigenvalues --- 0.02139 0.02150 0.02180 0.02194 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02244 Eigenvalues --- 0.02256 0.02264 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02697 0.03243 0.04677 0.04693 Eigenvalues --- 0.04834 0.05199 0.05483 0.05569 0.05594 Eigenvalues --- 0.05818 0.05983 0.06738 0.06965 0.07370 Eigenvalues --- 0.07536 0.08542 0.08583 0.09809 0.12755 Eigenvalues --- 0.15278 0.15655 0.15825 0.15888 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16824 0.18478 Eigenvalues --- 0.18998 0.19460 0.21139 0.22034 0.22181 Eigenvalues --- 0.22526 0.22968 0.23302 0.23422 0.23993 Eigenvalues --- 0.24373 0.24630 0.24802 0.24968 0.25013 Eigenvalues --- 0.25120 0.25345 0.25809 0.26119 0.26997 Eigenvalues --- 0.27853 0.29538 0.29898 0.30984 0.31675 Eigenvalues --- 0.33112 0.33805 0.34442 0.34507 0.34548 Eigenvalues --- 0.34599 0.34715 0.34798 0.35340 0.35420 Eigenvalues --- 0.35431 0.35471 0.35495 0.35502 0.35629 Eigenvalues --- 0.35840 0.35977 0.36000 0.36488 0.37085 Eigenvalues --- 0.40140 0.40362 0.41169 0.42035 0.42441 Eigenvalues --- 0.43034 0.44517 0.45517 0.46095 0.46727 Eigenvalues --- 0.46853 0.46975 0.47598 0.47774 0.48085 Eigenvalues --- 0.48237 0.49188 0.49272 0.50994 0.51679 Eigenvalues --- 0.52581 0.54002 0.54379 0.56571 0.59637 Eigenvalues --- 0.63550 0.67690 1.26579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.98643476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84929823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 -0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91704 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 -0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 -0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 -0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 0.00001 0.00001 1.28034 D6 -0.82427 -0.00000 0.00000 0.00001 0.00001 -0.82427 D7 -2.92361 0.00000 0.00000 0.00001 0.00001 -2.92360 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 -3.13400 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0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.439609D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976763 6.695605 2 9 0 -1.994333 10.815298 2.800157 3 9 0 2.387430 9.359491 -0.035677 4 8 0 1.081008 8.426315 4.480077 5 7 0 1.111723 11.204398 5.090338 6 7 0 2.122921 10.931884 5.939926 7 7 0 2.690449 12.624079 4.552344 8 7 0 -0.489787 7.380856 6.490496 9 7 0 3.765618 4.212171 11.970145 10 6 0 3.042701 11.808002 5.577973 11 6 0 1.467078 12.210272 4.272034 12 6 0 -0.110323 10.433984 5.116343 13 6 0 -0.055212 9.193696 4.184461 14 6 0 -1.352948 8.342999 4.379190 15 6 0 -1.366352 7.119123 3.456267 16 6 0 -1.476123 7.894308 5.808616 17 6 0 -2.183971 7.277382 8.050638 18 6 0 -0.864727 7.031739 7.769231 19 6 0 2.980440 4.692224 11.259920 20 6 0 0.122833 6.437035 8.679359 21 6 0 -0.115428 6.360052 10.059236 22 6 0 0.815436 5.786373 10.908631 23 6 0 2.015155 5.281919 10.387159 24 6 0 2.268672 5.359999 9.011461 25 6 0 1.328016 5.933042 8.170802 26 6 0 0.069226 9.646552 2.735064 27 6 0 1.185624 9.289124 1.978592 28 6 0 1.300299 9.719481 0.666062 29 6 0 0.336645 10.505349 0.054528 30 6 0 -0.781844 10.868894 0.796892 31 6 0 -0.894628 10.438571 2.108510 32 1 0 4.000347 11.863032 6.078378 33 1 0 0.811865 12.606934 3.508970 34 1 0 0.897433 7.979337 5.329614 35 1 0 -2.211483 8.977559 4.142634 36 1 0 -2.733962 7.070060 8.957444 37 1 0 -1.029327 6.766656 10.479629 38 1 0 0.623689 5.733795 11.974868 39 1 0 3.197040 4.969380 8.608661 40 1 0 1.518857 5.987167 7.104869 41 1 0 1.958419 8.674986 2.423762 42 1 0 0.460282 10.822954 -0.974654 43 1 0 -1.568522 11.481832 0.370997 44 1 0 -0.941629 11.084360 4.839488 45 1 0 -0.251108 10.109718 6.148893 46 1 0 -0.485591 6.498871 3.638255 47 1 0 -2.260927 6.517509 3.635843 48 1 0 -1.365841 7.427487 2.407933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916607 0.000000 3 F 8.710065 5.418595 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441515 3.878649 5.595278 2.844487 0.000000 6 N 5.931747 5.179143 6.184675 3.081334 1.348549 7 N 7.626896 5.318744 5.639086 4.496303 2.190275 8 N 2.553697 5.260956 7.401642 2.757202 4.375471 9 N 9.342771 12.683336 13.135222 9.003736 10.161995 10 C 7.212068 5.837245 6.159354 4.060717 2.081057 11 C 6.590536 4.011700 5.246939 3.809286 1.344500 12 C 4.083910 3.009920 5.825514 2.419677 1.444857 13 C 4.031217 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712537 3.806120 5.594980 2.957449 5.049804 16 C 1.734592 4.225109 7.157482 2.930352 4.262577 17 C 1.713029 6.334063 9.519525 4.972829 5.920002 18 C 2.540625 6.346891 8.769922 4.068078 5.337968 19 C 8.183119 11.567540 12.236239 7.969789 9.163200 20 C 3.979654 7.629980 9.466837 4.744397 6.048696 21 C 4.695207 8.722026 10.824426 6.068601 7.047236 22 C 6.069208 9.946469 11.619648 6.954576 7.955835 23 C 6.759193 10.210626 11.198245 6.756736 7.996766 24 C 6.292591 9.301280 9.892459 5.598775 7.132372 25 C 4.977817 7.982371 8.955959 4.460815 6.109274 26 C 5.260946 2.372442 3.624014 2.357488 3.010150 27 C 6.418413 3.621645 2.346607 2.648172 3.654683 28 C 7.588211 4.075509 1.343088 4.033247 4.670628 29 C 7.835509 3.614969 2.350925 4.945901 5.142840 30 C 6.922660 2.342237 3.607737 4.796067 4.704449 31 C 5.602348 1.352646 4.066185 3.684650 3.674675 32 H 7.999570 6.912356 6.800800 4.784154 3.123167 33 H 6.771561 3.403986 5.058934 4.300356 2.134888 34 H 4.096394 4.775264 5.736834 0.977344 3.241017 35 H 2.843640 2.286194 6.225283 3.355329 4.111040 36 H 2.447687 7.244725 10.599357 6.036575 6.843723 37 H 4.419059 8.734818 11.356438 6.572869 7.302199 38 H 6.765841 10.809766 12.669240 7.976885 8.806954 39 H 7.118193 9.739807 9.728983 5.785602 7.456715 40 H 4.922038 7.360971 7.944456 3.609804 5.607458 41 H 6.555247 4.510749 2.588713 2.249471 3.771664 42 H 8.869205 4.502709 2.595631 5.990265 6.111792 43 H 7.364437 2.554682 4.507690 5.765478 5.434415 44 H 4.146605 2.310725 6.150206 3.359381 2.072098 45 H 3.494407 3.840666 6.765621 2.719068 2.043568 46 H 4.204346 4.648683 5.471304 2.622582 5.177059 47 H 3.462164 4.386392 6.569942 3.940152 5.954599 48 H 4.608854 3.467867 4.877593 3.358349 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442879 6.431307 0.000000 9 N 9.176957 11.266763 7.627292 0.000000 10 C 1.320828 1.357194 5.736792 9.953850 0.000000 11 C 2.201424 1.321532 5.663404 11.336394 2.085638 12 C 2.431783 3.599852 3.369551 10.035361 3.470243 13 C 3.293512 4.409254 2.965306 10.001560 4.286436 14 C 4.606505 5.891238 2.475556 10.044204 5.724076 15 C 5.734172 6.925572 3.169135 10.357297 6.776944 16 C 4.711393 6.427228 1.304397 8.888106 5.982471 17 C 6.029909 8.036491 2.305430 7.756008 7.345657 18 C 5.242474 7.366268 1.377543 6.858407 6.548457 19 C 8.244455 10.391822 6.482177 1.162487 9.106190 20 C 5.631032 7.867935 2.461142 5.389729 6.855035 21 C 6.548326 8.799820 3.730696 4.829853 7.728885 22 C 7.271440 9.522199 4.875028 3.508347 8.344857 23 C 7.191079 9.402574 5.085691 2.591201 8.171529 24 C 6.364077 8.533960 4.248320 3.508870 7.346067 25 C 5.531465 7.727835 2.867751 4.830974 6.646658 26 C 4.017571 4.363368 4.421441 11.335013 4.647101 27 C 4.389687 4.473324 5.177429 11.500563 4.769594 28 C 5.473597 5.047019 6.526684 12.813686 5.614691 29 C 6.165275 5.500887 7.201884 13.904814 6.287136 30 C 5.906980 5.407486 6.683475 13.777988 6.194174 31 C 4.901909 4.858142 5.358668 12.559371 5.423566 32 H 2.100222 2.150303 6.357754 9.659384 1.081906 33 H 3.230202 2.148954 6.155947 12.279584 3.145742 34 H 3.254510 5.039115 1.905310 8.155653 4.395740 35 H 5.082982 6.123227 3.320566 10.940959 6.138245 36 H 6.899885 8.926156 3.349440 7.712875 8.199924 37 H 6.920600 9.125724 4.072042 5.633696 8.125443 38 H 8.104836 10.336410 5.833607 3.491000 9.147015 39 H 6.620222 8.677831 4.888203 3.492309 7.481687 40 H 5.115879 7.206705 2.520808 5.645304 6.207707 41 H 4.181395 4.545555 4.920042 10.691872 4.576080 42 H 7.112499 6.226187 8.275212 14.906224 7.111689 43 H 6.703892 6.076778 7.445129 14.691537 6.962927 44 H 3.259706 3.955399 4.079943 10.965010 4.116297 45 H 2.521039 4.186136 2.760498 9.208807 3.749572 46 H 5.635036 6.959954 2.985498 9.629235 6.663199 47 H 6.634277 7.914941 3.468624 10.540134 7.738840 48 H 6.076778 6.932283 4.175760 11.318394 6.976626 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787465 2.541600 1.563880 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965569 2.518982 1.503247 2.479215 17 C 7.207038 4.782701 4.811568 3.912245 4.669238 18 C 6.669700 4.379750 4.263794 3.667443 4.342916 19 C 10.375059 8.959026 8.918550 8.913520 9.256426 20 C 7.386594 5.359574 5.275887 4.929714 5.473902 21 C 8.379804 6.405399 6.522740 6.142187 6.763150 22 C 9.259349 7.483843 7.588302 7.339742 7.878715 23 C 9.257280 7.670914 7.619835 7.537242 7.927621 24 C 8.368450 6.824725 6.587685 6.593356 6.867903 25 C 7.390761 5.626456 5.332550 5.231804 5.558169 26 C 3.299837 2.514513 1.523586 2.534754 2.994814 27 C 3.724540 3.582690 2.532715 3.619720 3.661285 28 C 4.385759 4.722856 3.806967 4.766733 4.653830 29 C 4.687429 5.082012 4.350900 5.121834 5.092990 30 C 4.351270 4.392920 3.848364 4.420313 4.634081 31 C 3.660247 3.108411 2.562013 3.123695 3.613545 32 H 3.130640 4.457050 5.211510 6.628396 7.627686 33 H 1.081162 2.855834 3.585848 4.860539 5.904530 34 H 4.398156 2.662019 1.921868 2.469771 3.061719 35 H 4.898876 2.735719 2.167480 1.093485 2.153864 36 H 8.125490 5.740516 5.870851 4.948533 5.668837 37 H 8.625499 6.561913 6.816785 6.309116 7.040272 38 H 10.098996 8.346851 8.551156 8.270995 8.856973 39 H 8.615661 7.279892 6.927881 7.069095 7.210624 40 H 6.837738 5.136403 4.613925 4.607226 4.787280 41 H 4.019425 3.824103 2.724671 3.859930 3.813250 42 H 5.519603 6.130019 5.434767 6.172652 6.057063 43 H 4.996356 5.073721 4.697679 5.095524 5.347242 44 H 2.718741 1.091196 2.188471 2.810003 4.220994 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069158 4.220270 2.783100 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735051 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719450 3.025695 2.501347 3.715870 1.402411 22 C 5.975348 4.403143 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942223 3.762451 2.451143 2.423824 25 C 4.158086 3.762411 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749117 10.280743 6.755628 27 C 4.868212 7.229870 6.544557 10.511703 7.359635 28 C 6.122551 8.522672 7.897234 11.845928 8.739211 29 C 6.573673 8.983932 8.545519 12.897398 9.538585 30 C 5.869204 8.214727 7.958903 12.719315 9.088075 31 C 4.527935 6.853058 6.606903 11.479763 7.760385 32 H 6.768697 7.947564 7.061821 8.905564 7.158328 33 H 5.721197 7.616160 7.214123 11.288160 8.079315 34 H 2.422899 4.170343 3.155136 7.093134 3.768221 35 H 2.118887 4.261907 4.330378 9.796730 5.699576 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825930 2.737525 2.728300 4.581523 2.162659 38 H 6.862922 5.066083 4.646227 2.674004 3.406726 39 H 6.183357 5.881627 4.632053 2.674491 3.407310 40 H 3.779863 4.033616 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746005 6.892772 42 H 7.638022 10.050823 9.622083 13.914806 10.608964 43 H 6.515103 8.776848 8.662132 13.614715 9.866080 44 H 3.376585 5.133028 5.001304 9.872384 6.121709 45 H 2.554309 3.921061 3.532135 8.118789 4.475678 46 H 2.763849 4.791627 4.182422 8.565461 5.078064 47 H 2.689319 4.480373 4.393029 9.430278 5.579054 48 H 3.434345 5.703681 5.399189 10.233743 6.521344 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402047 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029861 9.070005 9.021708 7.912348 6.702384 27 C 8.693044 9.599578 9.351461 8.128485 7.044645 28 C 10.075801 10.982470 10.709935 9.465121 8.405891 29 C 10.838913 11.845232 11.698926 10.508758 9.368175 30 C 10.323022 11.429374 11.445991 10.350493 9.120783 31 C 8.969701 10.099970 10.178111 9.135048 7.873457 32 H 7.941639 8.390518 8.112807 7.341057 6.832596 33 H 9.098867 10.063550 10.119943 9.215083 8.157200 34 H 5.100715 5.995102 5.839874 4.721994 3.527757 35 H 6.800807 8.069983 8.397400 7.540823 6.166301 36 H 2.928272 4.248906 5.272158 5.287114 4.290836 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243800 9.035679 8.656317 7.381272 6.398761 42 H 11.916194 12.911458 12.736228 11.525478 10.406900 43 H 11.054687 12.213240 12.312805 11.263149 10.000798 44 H 7.088545 8.245632 8.554973 7.776870 6.541026 45 H 5.419335 6.517970 6.812231 6.091258 4.901670 46 H 6.433140 7.420154 7.299480 6.144456 4.914602 47 H 6.774064 7.930449 8.086522 7.124210 5.812742 48 H 7.825944 8.928219 8.927634 7.816059 6.534592 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616426 5.599635 6.417027 7.180026 7.193869 33 H 3.148699 3.672822 4.081431 4.071322 3.593891 34 H 3.193309 3.609425 4.993908 5.875521 5.631614 35 H 2.762324 4.039863 4.996960 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335401 9.139830 10.509636 11.159141 10.518793 38 H 10.049432 10.624579 12.009688 12.843077 12.381111 39 H 8.133775 8.164790 9.447008 10.583099 10.566907 40 H 5.881132 6.106774 7.445547 8.456885 8.301509 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991592 4.930174 4.986489 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321365 3.651431 4.732405 5.437925 5.220939 47 H 4.003988 4.723033 5.635117 5.956178 5.402026 48 H 2.662833 3.187476 3.923729 4.232045 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461402 0.000000 33 H 3.094382 4.161931 0.000000 34 H 4.431121 5.027107 4.973602 0.000000 35 H 2.829545 7.117576 4.765975 3.474295 0.000000 36 H 7.850982 8.752858 8.539071 5.212961 5.205183 37 H 9.142032 8.404861 9.278412 5.630778 6.814917 38 H 11.035635 9.150845 10.906277 7.019743 8.938910 39 H 9.428985 7.387156 9.488316 5.010008 8.078553 40 H 7.113615 6.460438 7.566481 2.739788 5.624297 41 H 3.368901 5.262065 4.237037 3.170741 4.520415 42 H 3.389606 7.959841 4.838293 6.929723 6.060565 43 H 2.135761 7.983221 4.096214 6.552579 4.572749 44 H 2.806687 5.154057 2.676425 3.641915 2.556706 45 H 4.104505 4.599342 3.786184 2.555169 3.024886 46 H 4.246018 7.406217 6.245681 2.639173 3.062187 47 H 4.424279 8.587441 6.821967 3.870535 2.512196 48 H 3.062405 7.870337 5.725500 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305403 0.000000 38 H 4.707895 2.456625 0.000000 39 H 6.301689 4.959123 4.305557 0.000000 40 H 4.763524 4.299983 4.958065 2.472565 0.000000 41 H 8.202636 8.801441 10.082448 7.315646 5.415750 42 H 11.087560 12.242267 13.914610 11.558291 9.475448 43 H 9.723634 11.167277 13.133756 11.531770 9.223247 44 H 6.023672 7.103623 9.054967 8.290249 6.096501 45 H 4.826183 5.526026 7.338662 6.660575 4.587166 46 H 5.803034 6.868170 8.444819 6.372288 4.036963 47 H 5.371082 6.958184 8.858587 7.544205 5.157730 48 H 6.700418 8.105691 9.917312 8.081535 5.697124 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490509 6.393066 6.056204 4.762104 4.404146 47 H 4.891495 6.870117 5.981902 4.903615 4.822734 48 H 3.550663 5.128919 4.541795 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9559467921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000036 0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3297 3032. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 724. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 0.000000568 0.000000290 2 9 0.000000336 0.000001086 0.000000645 3 9 -0.000000354 0.000000470 -0.000000058 4 8 -0.000000111 0.000000010 -0.000000197 5 7 0.000000590 -0.000000187 0.000000438 6 7 0.000000648 -0.000000472 0.000000237 7 7 0.000001003 -0.000000391 0.000000469 8 7 -0.000000149 0.000000008 -0.000000197 9 7 -0.000000438 -0.000002062 -0.000001130 10 6 0.000000859 -0.000000813 0.000000304 11 6 0.000000807 -0.000000121 0.000000651 12 6 0.000000578 0.000000162 0.000000325 13 6 0.000000098 0.000000443 0.000000184 14 6 -0.000000176 0.000000559 0.000000140 15 6 -0.000000563 0.000000812 -0.000000033 16 6 -0.000000253 0.000000440 -0.000000010 17 6 -0.000000105 0.000000209 -0.000000040 18 6 -0.000000215 -0.000000110 0.000000006 19 6 -0.000000487 -0.000001689 -0.000001055 20 6 -0.000000198 -0.000000523 -0.000000340 21 6 -0.000000084 -0.000000721 -0.000000369 22 6 0.000000003 -0.000001164 -0.000000581 23 6 -0.000000356 -0.000001309 -0.000000711 24 6 -0.000000487 -0.000001158 -0.000000694 25 6 -0.000000358 -0.000000783 -0.000000540 26 6 0.000000012 0.000000543 0.000000251 27 6 -0.000000110 0.000000387 0.000000016 28 6 -0.000000213 0.000000625 0.000000108 29 6 -0.000000011 0.000000982 0.000000366 30 6 0.000000147 0.000001127 0.000000530 31 6 0.000000052 0.000000959 0.000000448 32 1 0.000000948 -0.000001057 0.000000218 33 1 0.000000837 0.000000261 0.000000689 34 1 -0.000000146 -0.000000187 -0.000000045 35 1 -0.000000011 0.000000912 0.000000347 36 1 0.000000015 0.000000155 0.000000047 37 1 0.000000062 -0.000000531 -0.000000176 38 1 -0.000000043 -0.000001234 -0.000000552 39 1 -0.000000620 -0.000001310 -0.000000925 40 1 -0.000000498 -0.000000611 -0.000000614 41 1 -0.000000282 0.000000125 -0.000000126 42 1 -0.000000064 0.000001130 0.000000412 43 1 0.000000241 0.000001416 0.000000738 44 1 0.000000582 0.000000435 0.000000589 45 1 0.000000477 0.000000054 0.000000356 46 1 -0.000000707 0.000000550 -0.000000284 47 1 -0.000000711 0.000000993 -0.000000102 48 1 -0.000000596 0.000001010 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000033 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 117 DE= 5.00D-11 DEPred=-6.44D-12 R=-7.77D+00 Trust test=-7.77D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00187 0.00290 0.00320 0.00431 0.00580 Eigenvalues --- 0.00812 0.00978 0.01133 0.01424 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02714 0.03244 0.04675 0.04691 Eigenvalues --- 0.04857 0.05200 0.05482 0.05567 0.05596 Eigenvalues --- 0.05845 0.05983 0.06744 0.06957 0.07373 Eigenvalues --- 0.07559 0.08545 0.08589 0.09809 0.12748 Eigenvalues --- 0.15244 0.15649 0.15823 0.15895 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16022 0.16093 0.16175 0.16825 0.18499 Eigenvalues --- 0.18987 0.19461 0.21110 0.22035 0.22197 Eigenvalues --- 0.22590 0.22968 0.23284 0.23410 0.23986 Eigenvalues --- 0.24354 0.24656 0.24802 0.24966 0.25011 Eigenvalues --- 0.25119 0.25341 0.25809 0.26129 0.26986 Eigenvalues --- 0.27850 0.29539 0.29886 0.30962 0.31662 Eigenvalues --- 0.33094 0.33808 0.34441 0.34508 0.34545 Eigenvalues --- 0.34600 0.34711 0.34797 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35626 Eigenvalues --- 0.35838 0.35974 0.36002 0.36490 0.37080 Eigenvalues --- 0.40145 0.40359 0.41140 0.42032 0.42443 Eigenvalues --- 0.43028 0.44557 0.45516 0.46145 0.46744 Eigenvalues --- 0.46849 0.46974 0.47593 0.47777 0.48082 Eigenvalues --- 0.48227 0.49165 0.49273 0.50964 0.51717 Eigenvalues --- 0.52571 0.54007 0.54377 0.56558 0.59619 Eigenvalues --- 0.63499 0.67684 1.26576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.13812112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86890669D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 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 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.158425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976747 6.695597 2 9 0 -1.994332 10.815299 2.800160 3 9 0 2.387436 9.359503 -0.035673 4 8 0 1.081007 8.426307 4.480074 5 7 0 1.111720 11.204392 5.090344 6 7 0 2.122925 10.931870 5.939920 7 7 0 2.690439 12.624083 4.552356 8 7 0 -0.489789 7.380849 6.490491 9 7 0 3.765622 4.212190 11.970149 10 6 0 3.042700 11.807994 5.577971 11 6 0 1.467066 12.210277 4.272050 12 6 0 -0.110323 10.433974 5.116348 13 6 0 -0.055212 9.193690 4.184461 14 6 0 -1.352948 8.342992 4.379185 15 6 0 -1.366351 7.119120 3.456258 16 6 0 -1.476125 7.894298 5.808609 17 6 0 -2.183974 7.277370 8.050631 18 6 0 -0.864729 7.031732 7.769226 19 6 0 2.980443 4.692239 11.259922 20 6 0 0.122832 6.437035 8.679356 21 6 0 -0.115413 6.360087 10.059238 22 6 0 0.815451 5.786413 10.908634 23 6 0 2.015157 5.281928 10.387160 24 6 0 2.268658 5.359973 9.011457 25 6 0 1.328001 5.933012 8.170796 26 6 0 0.069227 9.646552 2.735066 27 6 0 1.185627 9.289127 1.978593 28 6 0 1.300303 9.719490 0.666066 29 6 0 0.336650 10.505361 0.054534 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894626 10.438574 2.108513 32 1 0 4.000351 11.863019 6.078368 33 1 0 0.811845 12.606947 3.508997 34 1 0 0.897433 7.979329 5.329611 35 1 0 -2.211483 8.977554 4.142629 36 1 0 -2.733965 7.070044 8.957437 37 1 0 -1.029301 6.766717 10.479632 38 1 0 0.623717 5.733863 11.974875 39 1 0 3.197015 4.969330 8.608655 40 1 0 1.518831 5.987111 7.104860 41 1 0 1.958420 8.674987 2.423762 42 1 0 0.460289 10.822970 -0.974647 43 1 0 -1.568517 11.481842 0.371004 44 1 0 -0.941632 11.084350 4.839495 45 1 0 -0.251108 10.109705 6.148897 46 1 0 -0.485590 6.498868 3.638245 47 1 0 -2.260926 6.517505 3.635830 48 1 0 -1.365839 7.427488 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916608 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634305 4.241120 4.792659 0.000000 5 N 5.441518 3.878646 5.595276 2.844491 0.000000 6 N 5.931755 5.179140 6.184660 3.081329 1.348549 7 N 7.626898 5.318737 5.639087 4.496311 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375468 9 N 9.342770 12.683328 13.135219 9.003730 10.161978 10 C 7.212075 5.837240 6.159340 4.060717 2.081057 11 C 6.590535 4.011695 5.246948 3.809297 1.344500 12 C 4.083911 3.009921 5.825513 2.419677 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842908 15 C 3.712536 3.806122 5.594981 2.957448 5.049804 16 C 1.734592 4.225109 7.157483 2.930352 4.262578 17 C 1.713029 6.334062 9.519526 4.972829 5.919999 18 C 2.540625 6.346888 8.769922 4.068076 5.337963 19 C 8.183118 11.567533 12.236236 7.969784 9.163184 20 C 3.979654 7.629975 9.466836 4.744394 6.048686 21 C 4.695207 8.722009 10.824415 6.068587 7.047201 22 C 6.069209 9.946453 11.619637 6.954563 7.955801 23 C 6.759192 10.210619 11.198243 6.756731 7.996751 24 C 6.292589 9.301283 9.892467 5.598781 7.132381 25 C 4.977816 7.982377 8.955968 4.460824 6.109288 26 C 5.260947 2.372442 3.624015 2.357488 3.010148 27 C 6.418414 3.621645 2.346607 2.648171 3.654682 28 C 7.588212 4.075509 1.343088 4.033246 4.670625 29 C 7.835510 3.614970 2.350925 4.945901 5.142836 30 C 6.922661 2.342237 3.607737 4.796067 4.704445 31 C 5.602349 1.352646 4.066185 3.684650 3.674672 32 H 7.999579 6.912350 6.800779 4.784151 3.123167 33 H 6.771557 3.403981 5.058959 4.300371 2.134888 34 H 4.096397 4.775265 5.736834 0.977345 3.241018 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244725 10.599358 6.036575 6.843722 37 H 4.419060 8.734791 11.356419 6.572848 7.302147 38 H 6.765843 10.809744 12.669224 7.976867 8.806906 39 H 7.118191 9.739817 9.729000 5.785617 7.456739 40 H 4.922034 7.360988 7.944477 3.609829 5.607498 41 H 6.555248 4.510749 2.588713 2.249470 3.771664 42 H 8.869206 4.502709 2.595631 5.990264 6.111789 43 H 7.364438 2.554682 4.507690 5.765478 5.434411 44 H 4.146603 2.310726 6.150207 3.359381 2.072098 45 H 3.494410 3.840668 6.765620 2.719067 2.043568 46 H 4.204346 4.648684 5.471306 2.622580 5.177060 47 H 3.462164 4.386393 6.569943 3.940151 5.954600 48 H 4.608854 3.467869 4.877594 3.358347 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442877 6.431307 0.000000 9 N 9.176939 11.266748 7.627291 0.000000 10 C 1.320828 1.357194 5.736792 9.953833 0.000000 11 C 2.201424 1.321532 5.663403 11.336379 2.085638 12 C 2.431784 3.599852 3.369545 10.035344 3.470243 13 C 3.293507 4.409256 2.965303 10.001552 4.286434 14 C 4.606504 5.891239 2.475556 10.044203 5.724076 15 C 5.734168 6.925575 3.169138 10.357303 6.776941 16 C 4.711396 6.427231 1.304397 8.888105 5.982474 17 C 6.029913 8.036490 2.305430 7.756007 7.345660 18 C 5.242472 7.366265 1.377543 6.858406 6.548456 19 C 8.244437 10.391809 6.482176 1.162487 9.106175 20 C 5.631024 7.867929 2.461142 5.389728 6.855029 21 C 6.548293 8.799784 3.730692 4.829853 7.728850 22 C 7.271405 9.522163 4.875025 3.508347 8.344822 23 C 7.191064 9.402563 5.085690 2.591201 8.171516 24 C 6.364088 8.533978 4.248322 3.508869 7.346083 25 C 5.531482 7.727857 2.867755 4.830973 6.646679 26 C 4.017562 4.363368 4.421439 11.335007 4.647094 27 C 4.389675 4.473326 5.177428 11.500558 4.769584 28 C 5.473583 5.047018 6.526684 12.813682 5.614678 29 C 6.165262 5.500882 7.201883 13.904809 6.287123 30 C 5.906971 5.407480 6.683473 13.777981 6.194163 31 C 4.901901 4.858138 5.358666 12.559364 5.423558 32 H 2.100222 2.150303 6.357755 9.659367 1.081906 33 H 3.230202 2.148954 6.155945 12.279570 3.145742 34 H 3.254506 5.039121 1.905309 8.155647 4.395740 35 H 5.082982 6.123226 3.320565 10.940957 6.138244 36 H 6.899890 8.926155 3.349440 7.712872 8.199928 37 H 6.920550 9.125667 4.072036 5.633697 8.125389 38 H 8.104788 10.336357 5.833603 3.491000 9.146963 39 H 6.620249 8.677870 4.888207 3.492308 7.481723 40 H 5.115922 7.206757 2.520815 5.645304 6.207757 41 H 4.181382 4.545561 4.920041 10.691868 4.576071 42 H 7.112486 6.226181 8.275211 14.906219 7.111674 43 H 6.703883 6.076769 7.445128 14.691530 6.962916 44 H 3.259708 3.955396 4.079935 10.964992 4.116298 45 H 2.521043 4.186136 2.760491 9.208788 3.749575 46 H 5.635030 6.959958 2.985501 9.629243 6.663196 47 H 6.634275 7.914943 3.468628 10.540144 7.738840 48 H 6.076772 6.932284 4.175761 11.318399 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380059 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883336 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965569 2.518982 1.503247 2.479215 17 C 7.207034 4.782697 4.811567 3.912246 4.669241 18 C 6.669695 4.379742 4.263791 3.667442 4.342919 19 C 10.375045 8.959010 8.918543 8.913519 9.256432 20 C 7.386585 5.359563 5.275882 4.929713 5.473907 21 C 8.379768 6.405368 6.522724 6.142182 6.763159 22 C 9.259313 7.483814 7.588287 7.339738 7.878723 23 C 9.257267 7.670900 7.619828 7.537241 7.927627 24 C 8.368464 6.824728 6.587689 6.593359 6.867905 25 C 7.390779 5.626463 5.332557 5.231807 5.558170 26 C 3.299842 2.514513 1.523586 2.534754 2.994815 27 C 3.724549 3.582690 2.532715 3.619721 3.661286 28 C 4.385767 4.722856 3.806966 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121834 5.092992 30 C 4.351269 4.392920 3.848365 4.420314 4.634083 31 C 3.660247 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211506 6.628395 7.627682 33 H 1.081162 2.855834 3.585857 4.860543 5.904538 34 H 4.398163 2.662018 1.921868 2.469773 3.061720 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125485 5.740512 5.870850 4.948534 5.668840 37 H 8.625443 6.561867 6.816760 6.309107 7.040282 38 H 10.098945 8.346811 8.551135 8.270990 8.856983 39 H 8.615694 7.279906 6.927893 7.069101 7.210624 40 H 6.837784 5.136430 4.613945 4.607233 4.787276 41 H 4.019437 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434767 6.172652 6.057065 43 H 4.996353 5.073721 4.697679 5.095524 5.347244 44 H 2.718737 1.091196 2.188471 2.810002 4.220993 45 H 3.299557 1.091388 2.176343 2.732619 4.175844 46 H 6.069165 4.220269 2.783100 2.168432 1.092506 47 H 6.834497 4.706990 3.511145 2.170116 1.092910 48 H 5.863052 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267217 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280737 6.755624 27 C 4.868213 7.229870 6.544556 10.511699 7.359632 28 C 6.122551 8.522672 7.897233 11.845924 8.739209 29 C 6.573674 8.983932 8.545518 12.897393 9.538582 30 C 5.869204 8.214726 7.958901 12.719309 9.088071 31 C 4.527935 6.853057 6.606900 11.479756 7.760381 32 H 6.768701 7.947570 7.061823 8.905549 7.158324 33 H 5.721197 7.616152 7.214116 11.288147 8.079306 34 H 2.422901 4.170343 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603776 2.939272 37 H 4.825924 2.737532 2.728299 4.581524 2.162659 38 H 6.862919 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881623 4.632053 2.674491 3.407310 40 H 3.779866 4.033611 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746001 6.892770 42 H 7.638022 10.050823 9.622082 13.914802 10.608962 43 H 6.515103 8.776847 8.662129 13.614709 9.866077 44 H 3.376581 5.133021 5.001294 9.872367 6.121695 45 H 2.554309 3.921057 3.532126 8.118770 4.475663 46 H 2.763849 4.791630 4.182426 8.565468 5.078070 47 H 2.689320 4.480378 4.393035 9.430288 5.579062 48 H 3.434345 5.703684 5.399192 10.233748 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029846 9.069991 9.021703 7.912353 6.702391 27 C 8.693031 9.599566 9.351457 8.128492 7.044654 28 C 10.075789 10.982458 10.709932 9.465128 8.405900 29 C 10.838900 11.845219 11.698922 10.508765 9.368183 30 C 10.323008 11.429359 11.445986 10.350499 9.120791 31 C 8.969685 10.099955 10.178105 9.135053 7.873464 32 H 7.941606 8.390483 8.112795 7.341075 6.832620 33 H 9.098831 10.063515 10.119930 9.215097 8.157218 34 H 5.100703 5.995090 5.839869 4.721998 3.527766 35 H 6.800801 8.069977 8.397398 7.540825 6.166304 36 H 2.928279 4.248910 5.272155 5.287107 4.290829 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243788 9.035668 8.656314 7.381280 6.398770 42 H 11.916181 12.911445 12.736224 11.525485 10.406908 43 H 11.054672 12.213226 12.312800 11.263154 10.000805 44 H 7.088512 8.245600 8.554956 7.776871 6.541031 45 H 5.419300 6.517937 6.812214 6.091258 4.901676 46 H 6.433151 7.420166 7.299488 6.144458 4.914603 47 H 6.774081 7.930465 8.086531 7.124211 5.812740 48 H 7.825950 8.928226 8.927639 7.816061 6.534594 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616416 5.599621 6.417008 7.180008 7.193854 33 H 3.148713 3.672844 4.081453 4.071338 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335377 9.139809 10.509615 11.159119 10.518769 38 H 10.049411 10.624561 12.009670 12.843058 12.381091 39 H 8.133788 8.164805 9.447024 10.583114 10.566920 40 H 5.881153 6.106795 7.445568 8.456904 8.301528 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321366 3.651432 4.732407 5.437927 5.220941 47 H 4.003989 4.723034 5.635118 5.956180 5.402027 48 H 2.662833 3.187476 3.923730 4.232047 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461392 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027105 4.973612 0.000000 35 H 2.829545 7.117576 4.765974 3.474297 0.000000 36 H 7.850982 8.752865 8.539061 5.212961 5.205185 37 H 9.142007 8.404809 9.278354 5.630758 6.814906 38 H 11.035614 9.150793 10.906227 7.019727 8.938902 39 H 9.428998 7.387195 9.488348 5.010020 8.078558 40 H 7.113633 6.460490 7.566525 2.739813 5.624304 41 H 3.368901 5.262051 4.237060 3.170741 4.520415 42 H 3.389606 7.959821 4.838308 6.929723 6.060565 43 H 2.135761 7.983207 4.096216 6.552580 4.572749 44 H 2.806688 5.154059 2.676418 3.641913 2.556704 45 H 4.104506 4.599346 3.786180 2.555167 3.024889 46 H 4.246019 7.406213 6.245693 2.639174 3.062187 47 H 4.424280 8.587439 6.821974 3.870537 2.512196 48 H 3.062406 7.870329 5.725510 3.736734 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305420 0.000000 38 H 4.707902 2.456626 0.000000 39 H 6.301681 4.959124 4.305556 0.000000 40 H 4.763513 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801421 10.082431 7.315662 5.415773 42 H 11.087560 12.242245 13.914591 11.558306 9.475467 43 H 9.723634 11.167252 13.133735 11.531783 9.223265 44 H 6.023666 7.103575 9.054925 8.290261 6.096524 45 H 4.826180 5.525976 7.338619 6.660587 4.587192 46 H 5.803036 6.868182 8.444833 6.372287 4.036956 47 H 5.371086 6.958206 8.858608 7.544200 5.157717 48 H 6.700421 8.105697 9.917320 8.081536 5.697122 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477845 5.986480 4.529724 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490509 6.393068 6.056206 4.762103 4.404146 47 H 4.891495 6.870119 5.981903 4.903613 4.822736 48 H 3.550662 5.128921 4.541797 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562713689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000034 0.000001 -0.000005 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 56. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3425 1979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1329 707. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 0.000000689 0.000000188 2 9 0.000000344 0.000001071 0.000000646 3 9 -0.000000302 0.000000447 -0.000000098 4 8 -0.000000143 -0.000000026 -0.000000017 5 7 0.000000619 -0.000000064 0.000000365 6 7 0.000000751 -0.000000582 0.000000332 7 7 0.000000934 -0.000000508 0.000000513 8 7 -0.000000326 0.000000080 -0.000000097 9 7 -0.000000428 -0.000002087 -0.000001112 10 6 0.000000863 -0.000000670 0.000000309 11 6 0.000000870 -0.000000032 0.000000470 12 6 0.000000375 0.000000124 0.000000396 13 6 0.000000029 0.000000312 0.000000094 14 6 -0.000000187 0.000000626 0.000000160 15 6 -0.000000567 0.000000826 -0.000000096 16 6 0.000000047 0.000000341 0.000000207 17 6 -0.000000072 0.000000173 0.000000114 18 6 0.000000049 -0.000000104 -0.000000404 19 6 -0.000000472 -0.000001668 -0.000001040 20 6 -0.000000208 -0.000000543 -0.000000363 21 6 -0.000000089 -0.000000720 -0.000000314 22 6 -0.000000172 -0.000001119 -0.000000538 23 6 -0.000000254 -0.000001381 -0.000000711 24 6 -0.000000445 -0.000001130 -0.000000754 25 6 -0.000000411 -0.000000716 -0.000000609 26 6 0.000000017 0.000000579 0.000000165 27 6 -0.000000262 0.000000442 0.000000134 28 6 -0.000000179 0.000000609 0.000000162 29 6 -0.000000050 0.000000982 0.000000313 30 6 0.000000067 0.000001144 0.000000608 31 6 0.000000258 0.000000864 0.000000529 32 1 0.000000904 -0.000001066 0.000000231 33 1 0.000000874 0.000000212 0.000000708 34 1 -0.000000153 -0.000000093 -0.000000206 35 1 -0.000000006 0.000000883 0.000000343 36 1 -0.000000077 0.000000152 0.000000099 37 1 0.000000048 -0.000000579 -0.000000177 38 1 -0.000000071 -0.000001266 -0.000000540 39 1 -0.000000587 -0.000001295 -0.000000950 40 1 -0.000000477 -0.000000596 -0.000000542 41 1 -0.000000277 0.000000139 -0.000000155 42 1 -0.000000066 0.000001140 0.000000381 43 1 0.000000238 0.000001422 0.000000713 44 1 0.000000623 0.000000447 0.000000622 45 1 0.000000492 0.000000028 0.000000331 46 1 -0.000000726 0.000000547 -0.000000287 47 1 -0.000000697 0.000001000 -0.000000103 48 1 -0.000000599 0.000000968 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000036 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 118 DE= -8.69D-11 DEPred=-8.16D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00186 0.00293 0.00321 0.00432 0.00590 Eigenvalues --- 0.00807 0.00975 0.01128 0.01426 0.01639 Eigenvalues --- 0.01813 0.01950 0.02051 0.02079 0.02082 Eigenvalues --- 0.02139 0.02150 0.02180 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02256 0.02264 0.02273 0.02299 0.02420 Eigenvalues --- 0.02502 0.02710 0.03245 0.04676 0.04693 Eigenvalues --- 0.04826 0.05201 0.05483 0.05569 0.05593 Eigenvalues --- 0.05817 0.05984 0.06743 0.06956 0.07366 Eigenvalues --- 0.07553 0.08543 0.08580 0.09809 0.12755 Eigenvalues --- 0.15286 0.15651 0.15825 0.15883 0.15962 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16022 0.16094 0.16176 0.16842 0.18465 Eigenvalues --- 0.18987 0.19456 0.21136 0.22035 0.22157 Eigenvalues --- 0.22508 0.22968 0.23297 0.23411 0.23989 Eigenvalues --- 0.24358 0.24607 0.24802 0.24965 0.25014 Eigenvalues --- 0.25119 0.25343 0.25810 0.26113 0.27005 Eigenvalues --- 0.27859 0.29539 0.29895 0.30975 0.31667 Eigenvalues --- 0.33117 0.33801 0.34439 0.34507 0.34548 Eigenvalues --- 0.34595 0.34712 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35494 0.35501 0.35628 Eigenvalues --- 0.35841 0.35980 0.35999 0.36494 0.37084 Eigenvalues --- 0.40139 0.40367 0.41117 0.42032 0.42442 Eigenvalues --- 0.43036 0.44479 0.45518 0.46119 0.46733 Eigenvalues --- 0.46852 0.46975 0.47597 0.47777 0.48082 Eigenvalues --- 0.48228 0.49209 0.49287 0.51022 0.51641 Eigenvalues --- 0.52578 0.53997 0.54385 0.56565 0.59632 Eigenvalues --- 0.63552 0.67699 1.26563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.24896256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86142867D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 -0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 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D84 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D85 0.00619 0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.11743 -0.00000 0.00000 -0.00000 -0.00000 -3.11743 D88 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D91 0.00627 -0.00000 0.00000 -0.00000 -0.00000 0.00627 D92 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D96 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13298 0.00000 0.00000 0.00000 0.00000 -3.13298 D99 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D100 0.00487 -0.00000 0.00000 0.00000 0.00000 0.00487 D101 -3.12679 -0.00000 0.00000 -0.00000 -0.00000 -3.12679 D102 0.01503 -0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000022 0.000004 NO Predicted change in Energy=-9.562315D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976755 6.695602 2 9 0 -1.994332 10.815302 2.800160 3 9 0 2.387426 9.359489 -0.035679 4 8 0 1.081006 8.426312 4.480075 5 7 0 1.111726 11.204394 5.090340 6 7 0 2.122924 10.931877 5.939927 7 7 0 2.690456 12.624070 4.552345 8 7 0 -0.489788 7.380856 6.490495 9 7 0 3.765622 4.212185 11.970149 10 6 0 3.042706 11.807993 5.577974 11 6 0 1.467083 12.210267 4.272035 12 6 0 -0.110321 10.433981 5.116345 13 6 0 -0.055213 9.193695 4.184461 14 6 0 -1.352949 8.342999 4.379190 15 6 0 -1.366355 7.119125 3.456265 16 6 0 -1.476124 7.894306 5.808614 17 6 0 -2.183973 7.277374 8.050634 18 6 0 -0.864729 7.031736 7.769229 19 6 0 2.980443 4.692236 11.259922 20 6 0 0.122832 6.437035 8.679358 21 6 0 -0.115431 6.360049 10.059235 22 6 0 0.815433 5.786373 10.908631 23 6 0 2.015157 5.281926 10.387161 24 6 0 2.268676 5.360010 9.011463 25 6 0 1.328019 5.933050 8.170803 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185622 9.289122 1.978590 28 6 0 1.300296 9.719481 0.666061 29 6 0 0.336643 10.505352 0.054529 30 6 0 -0.781844 10.868899 0.796895 31 6 0 -0.894628 10.438574 2.108512 32 1 0 4.000353 11.863020 6.078378 33 1 0 0.811871 12.606930 3.508972 34 1 0 0.897432 7.979335 5.329613 35 1 0 -2.211484 8.977561 4.142634 36 1 0 -2.733965 7.070050 8.957440 37 1 0 -1.029334 6.766647 10.479626 38 1 0 0.623684 5.733792 11.974867 39 1 0 3.197047 4.969396 8.608665 40 1 0 1.518862 5.987177 7.104871 41 1 0 1.958415 8.674982 2.423759 42 1 0 0.460280 10.822958 -0.974653 43 1 0 -1.568521 11.481839 0.371001 44 1 0 -0.941627 11.084360 4.839491 45 1 0 -0.251106 10.109715 6.148894 46 1 0 -0.485595 6.498872 3.638251 47 1 0 -2.260931 6.517511 3.635840 48 1 0 -1.365846 7.427490 2.407931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710064 5.418595 0.000000 4 O 4.634306 4.241119 4.792660 0.000000 5 N 5.441521 3.878648 5.595280 2.844487 0.000000 6 N 5.931752 5.179142 6.184677 3.081333 1.348549 7 N 7.626901 5.318743 5.639085 4.496301 2.190275 8 N 2.553697 5.260955 7.401642 2.757202 4.375468 9 N 9.342771 12.683331 13.135222 9.003733 10.161983 10 C 7.212074 5.837245 6.159355 4.060715 2.081057 11 C 6.590541 4.011700 5.246938 3.809284 1.344500 12 C 4.083915 3.009919 5.825515 2.419677 1.444857 13 C 4.031219 2.882027 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874923 2.437470 3.842908 15 C 3.712534 3.806121 5.594978 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262578 17 C 1.713029 6.334064 9.519525 4.972830 5.920005 18 C 2.540625 6.346890 8.769922 4.068078 5.337967 19 C 8.183119 11.567536 12.236239 7.969787 9.163190 20 C 3.979654 7.629978 9.466837 4.744396 6.048691 21 C 4.695206 8.722025 10.824427 6.068602 7.047234 22 C 6.069208 9.946467 11.619649 6.954576 7.955831 23 C 6.759193 10.210623 11.198245 6.756734 7.996757 24 C 6.292591 9.301276 9.892458 5.598772 7.132360 25 C 4.977818 7.982368 8.955958 4.460812 6.109264 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418413 3.621644 2.346607 2.648172 3.654684 28 C 7.588211 4.075509 1.343088 4.033247 4.670628 29 C 7.835509 3.614969 2.350925 4.945901 5.142840 30 C 6.922661 2.342237 3.607737 4.796067 4.704449 31 C 5.602350 1.352646 4.066185 3.684650 3.674675 32 H 7.999575 6.912356 6.800801 4.784152 3.123167 33 H 6.771567 3.403986 5.058933 4.300354 2.134888 34 H 4.096396 4.775263 5.736834 0.977344 3.241015 35 H 2.843640 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036576 6.843727 37 H 4.419058 8.734817 11.356440 6.572871 7.302201 38 H 6.765841 10.809764 12.669242 7.976886 8.806951 39 H 7.118194 9.739802 9.728981 5.785598 7.456699 40 H 4.922039 7.360968 7.944454 3.609799 5.607445 41 H 6.555247 4.510749 2.588713 2.249471 3.771666 42 H 8.869205 4.502709 2.595632 5.990265 6.111793 43 H 7.364439 2.554682 4.507690 5.765478 5.434415 44 H 4.146610 2.310724 6.150207 3.359381 2.072098 45 H 3.494413 3.840665 6.765622 2.719067 2.043568 46 H 4.204344 4.648683 5.471302 2.622582 5.177058 47 H 3.462159 4.386393 6.569940 3.940152 5.954600 48 H 4.608852 3.467868 4.877591 3.358350 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442875 6.431304 0.000000 9 N 9.176943 11.266747 7.627292 0.000000 10 C 1.320828 1.357194 5.736789 9.953833 0.000000 11 C 2.201424 1.321532 5.663401 11.336381 2.085638 12 C 2.431783 3.599852 3.369549 10.035353 3.470243 13 C 3.293512 4.409253 2.965305 10.001557 4.286436 14 C 4.606505 5.891237 2.475556 10.044204 5.724076 15 C 5.734172 6.925571 3.169137 10.357302 6.776943 16 C 4.711394 6.427229 1.304397 8.888106 5.982471 17 C 6.029912 8.036494 2.305430 7.756008 7.345660 18 C 5.242472 7.366266 1.377543 6.858406 6.548456 19 C 8.244441 10.391808 6.482177 1.162487 9.106174 20 C 5.631026 7.867930 2.461142 5.389728 6.855029 21 C 6.548324 8.799818 3.730696 4.829853 7.728883 22 C 7.271435 9.522194 4.875028 3.508347 8.344852 23 C 7.191068 9.402562 5.085691 2.591201 8.171517 24 C 6.364062 8.533944 4.248320 3.508870 7.346050 25 C 5.531452 7.727822 2.867752 4.830974 6.646644 26 C 4.017572 4.363368 4.421440 11.335011 4.647101 27 C 4.389689 4.473323 5.177428 11.500562 4.769594 28 C 5.473598 5.047018 6.526684 12.813685 5.614691 29 C 6.165276 5.500886 7.201883 13.904813 6.287136 30 C 5.906981 5.407486 6.683474 13.777985 6.194174 31 C 4.901908 4.858142 5.358667 12.559368 5.423566 32 H 2.100222 2.150303 6.357751 9.659365 1.081906 33 H 3.230202 2.148954 6.155944 12.279572 3.145742 34 H 3.254508 5.039112 1.905310 8.155651 4.395737 35 H 5.082982 6.123227 3.320565 10.940958 6.138245 36 H 6.899889 8.926161 3.349440 7.712874 8.199928 37 H 6.920603 9.125728 4.072043 5.633696 8.125446 38 H 8.104833 10.336407 5.833608 3.490999 9.147012 39 H 6.620202 8.677810 4.888203 3.492309 7.481665 40 H 5.115862 7.206689 2.520808 5.645303 6.207689 41 H 4.181396 4.545554 4.920041 10.691871 4.576080 42 H 7.112500 6.226186 8.275212 14.906223 7.111689 43 H 6.703891 6.076777 7.445128 14.691534 6.962927 44 H 3.259706 3.955399 4.079940 10.965001 4.116298 45 H 2.521039 4.186136 2.760495 9.208798 3.749572 46 H 5.635035 6.959951 2.985500 9.629242 6.663197 47 H 6.634277 7.914940 3.468626 10.540140 7.738840 48 H 6.076778 6.932282 4.175762 11.318399 6.976625 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380053 1.552339 0.000000 14 C 4.787465 2.541600 1.563880 0.000000 15 C 5.883331 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518983 1.503247 2.479214 17 C 7.207042 4.782704 4.811569 3.912245 4.669237 18 C 6.669699 4.379749 4.263794 3.667443 4.342917 19 C 10.375047 8.959018 8.918547 8.913520 9.256431 20 C 7.386589 5.359571 5.275886 4.929714 5.473905 21 C 8.379802 6.405398 6.522740 6.142187 6.763152 22 C 9.259344 7.483840 7.588302 7.339742 7.878717 23 C 9.257270 7.670908 7.619832 7.537242 7.927625 24 C 8.368437 6.824717 6.587681 6.593357 6.867909 25 C 7.390750 5.626449 5.332547 5.231804 5.558174 26 C 3.299836 2.514513 1.523586 2.534754 2.994814 27 C 3.724539 3.582691 2.532715 3.619720 3.661284 28 C 4.385759 4.722857 3.806967 4.766732 4.653828 29 C 4.687428 5.082012 4.350900 5.121834 5.092989 30 C 4.351269 4.392920 3.848364 4.420313 4.634081 31 C 3.660247 3.108411 2.562013 3.123695 3.613545 32 H 3.130640 4.457050 5.211509 6.628396 7.627685 33 H 1.081162 2.855835 3.585847 4.860539 5.904529 34 H 4.398154 2.662018 1.921868 2.469772 3.061720 35 H 4.898876 2.735719 2.167480 1.093485 2.153864 36 H 8.125494 5.740519 5.870853 4.948533 5.668836 37 H 8.625502 6.561914 6.816787 6.309116 7.040272 38 H 10.098993 8.346848 8.551155 8.270995 8.856975 39 H 8.615644 7.279881 6.927876 7.069096 7.210631 40 H 6.837725 5.136394 4.613920 4.607226 4.787287 41 H 4.019424 3.824103 2.724671 3.859930 3.813248 42 H 5.519602 6.130019 5.434767 6.172651 6.057063 43 H 4.996356 5.073721 4.697679 5.095524 5.347242 44 H 2.718741 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175844 46 H 6.069157 4.220270 2.783099 2.168432 1.092506 47 H 6.834493 4.706990 3.511144 2.170116 1.092910 48 H 5.863047 4.236843 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719450 3.025695 2.501347 3.715869 1.402411 22 C 5.975348 4.403143 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942223 3.762452 2.451143 2.423824 25 C 4.158086 3.762411 2.485260 3.716555 1.401822 26 C 3.860722 6.240608 5.749117 10.280741 6.755627 27 C 4.868212 7.229870 6.544557 10.511702 7.359634 28 C 6.122551 8.522672 7.897234 11.845927 8.739211 29 C 6.573673 8.983932 8.545519 12.897396 9.538584 30 C 5.869204 8.214728 7.958903 12.719312 9.088074 31 C 4.527935 6.853059 6.606902 11.479760 7.760384 32 H 6.768697 7.947567 7.061820 8.905546 7.158322 33 H 5.721198 7.616163 7.214123 11.288150 8.079311 34 H 2.422900 4.170344 3.155136 7.093132 3.768221 35 H 2.118887 4.261907 4.330377 9.796729 5.699576 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825929 2.737524 2.728300 4.581523 2.162659 38 H 6.862922 5.066083 4.646227 2.674004 3.406726 39 H 6.183357 5.881627 4.632054 2.674491 3.407310 40 H 3.779863 4.033617 2.685886 4.591028 2.151809 41 H 4.884953 7.125617 6.264539 9.746004 6.892771 42 H 7.638022 10.050823 9.622083 13.914805 10.608964 43 H 6.515103 8.776849 8.662131 13.614712 9.866079 44 H 3.376586 5.133031 5.001303 9.872376 6.121705 45 H 2.554310 3.921064 3.532134 8.118780 4.475674 46 H 2.763849 4.791626 4.182423 8.565467 5.078068 47 H 2.689318 4.480371 4.393030 9.430284 5.579057 48 H 3.434345 5.703680 5.399190 10.233748 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789600 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029861 9.070005 9.021706 7.912345 6.702381 27 C 8.693045 9.599579 9.351460 8.128483 7.044643 28 C 10.075802 10.982471 10.709935 9.465119 8.405890 29 C 10.838913 11.845232 11.698925 10.508756 9.368173 30 C 10.323022 11.429373 11.445990 10.350491 9.120781 31 C 8.969700 10.099969 10.178109 9.135045 7.873455 32 H 7.941636 8.390512 8.112793 7.341037 6.832581 33 H 9.098866 10.063546 10.119934 9.215072 8.157191 34 H 5.100716 5.995102 5.839873 4.721991 3.527754 35 H 6.800806 8.069982 8.397399 7.540822 6.166301 36 H 2.928272 4.248906 5.272158 5.287114 4.290837 37 H 1.085021 2.132639 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243801 9.035680 8.656317 7.381270 6.398759 42 H 11.916194 12.911458 12.736227 11.525476 10.406898 43 H 11.054686 12.213239 12.312803 11.263146 10.000796 44 H 7.088543 8.245628 8.554966 7.776862 6.541019 45 H 5.419333 6.517966 6.812224 6.091248 4.901662 46 H 6.433143 7.420159 7.299487 6.144463 4.914609 47 H 6.774066 7.930452 8.086528 7.124217 5.812748 48 H 7.825945 8.928222 8.927639 7.816064 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616426 5.599635 6.417027 7.180026 7.193868 33 H 3.148698 3.672820 4.081429 4.071320 3.593890 34 H 3.193309 3.609425 4.993909 5.875521 5.631614 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294806 8.306130 9.593837 10.024558 9.210675 37 H 8.335402 9.139832 10.509637 11.159142 10.518793 38 H 10.049431 10.624580 12.009689 12.843077 12.381111 39 H 8.133771 8.164787 9.447006 10.583097 10.566903 40 H 5.881129 6.106770 7.445545 8.456882 8.301507 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051485 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321364 3.651429 4.732403 5.437924 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402026 48 H 2.662833 3.187474 3.923728 4.232044 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461402 0.000000 33 H 3.094381 4.161930 0.000000 34 H 4.431121 5.027104 4.973600 0.000000 35 H 2.829545 7.117576 4.765976 3.474296 0.000000 36 H 7.850983 8.752862 8.539075 5.212963 5.205184 37 H 9.142033 8.404865 9.278414 5.630780 6.814916 38 H 11.035634 9.150842 10.906275 7.019744 8.938909 39 H 9.428982 7.387130 9.488301 5.010004 8.078553 40 H 7.113612 6.460418 7.566469 2.739782 5.624297 41 H 3.368901 5.262066 4.237035 3.170741 4.520414 42 H 3.389606 7.959842 4.838291 6.929723 6.060564 43 H 2.135762 7.983220 4.096213 6.552579 4.572749 44 H 2.806687 5.154058 2.676426 3.641914 2.556706 45 H 4.104505 4.599342 3.786185 2.555168 3.024886 46 H 4.246017 7.406215 6.245679 2.639174 3.062187 47 H 4.424280 8.587440 6.821967 3.870537 2.512196 48 H 3.062405 7.870336 5.725499 3.736735 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305401 0.000000 38 H 4.707894 2.456625 0.000000 39 H 6.301690 4.959123 4.305556 0.000000 40 H 4.763525 4.299983 4.958065 2.472565 0.000000 41 H 8.202636 8.801443 10.082449 7.315643 5.415747 42 H 11.087560 12.242268 13.914610 11.558289 9.475446 43 H 9.723635 11.167277 13.133755 11.531767 9.223245 44 H 6.023676 7.103624 9.054964 8.290239 6.096493 45 H 4.826187 5.526028 7.338660 6.660563 4.587156 46 H 5.803033 6.868171 8.444822 6.372297 4.036971 47 H 5.371079 6.958183 8.858589 7.544214 5.157739 48 H 6.700417 8.105691 9.917314 8.081542 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986479 4.529723 0.000000 45 H 4.562574 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393065 6.056204 4.762104 4.404146 47 H 4.891493 6.870117 5.981902 4.903616 4.822735 48 H 3.550661 5.128919 4.541795 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561399150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000031 -0.000004 0.000008 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3141 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000023 0.000000573 0.000000277 2 9 0.000000292 0.000001092 0.000000656 3 9 -0.000000389 0.000000483 -0.000000031 4 8 -0.000000089 -0.000000004 -0.000000261 5 7 0.000000677 -0.000000155 0.000000364 6 7 0.000000629 -0.000000493 0.000000282 7 7 0.000000953 -0.000000381 0.000000441 8 7 -0.000000146 -0.000000004 -0.000000113 9 7 -0.000000446 -0.000002055 -0.000001141 10 6 0.000000845 -0.000000840 0.000000302 11 6 0.000000815 -0.000000093 0.000000679 12 6 0.000000550 0.000000149 0.000000363 13 6 0.000000084 0.000000427 0.000000219 14 6 -0.000000163 0.000000576 0.000000116 15 6 -0.000000552 0.000000785 -0.000000057 16 6 -0.000000199 0.000000475 -0.000000049 17 6 -0.000000020 0.000000214 -0.000000026 18 6 -0.000000277 -0.000000142 0.000000073 19 6 -0.000000401 -0.000001753 -0.000000965 20 6 -0.000000229 -0.000000507 -0.000000361 21 6 -0.000000091 -0.000000709 -0.000000384 22 6 -0.000000043 -0.000001135 -0.000000581 23 6 -0.000000383 -0.000001291 -0.000000754 24 6 -0.000000484 -0.000001152 -0.000000744 25 6 -0.000000362 -0.000000781 -0.000000521 26 6 0.000000009 0.000000528 0.000000314 27 6 -0.000000051 0.000000382 -0.000000041 28 6 -0.000000214 0.000000629 0.000000101 29 6 -0.000000026 0.000000972 0.000000395 30 6 0.000000188 0.000001123 0.000000463 31 6 0.000000032 0.000001002 0.000000425 32 1 0.000000951 -0.000001049 0.000000226 33 1 0.000000835 0.000000250 0.000000685 34 1 -0.000000186 -0.000000175 -0.000000022 35 1 -0.000000032 0.000000920 0.000000345 36 1 0.000000042 0.000000158 0.000000010 37 1 0.000000067 -0.000000530 -0.000000177 38 1 -0.000000041 -0.000001237 -0.000000542 39 1 -0.000000614 -0.000001321 -0.000000929 40 1 -0.000000502 -0.000000616 -0.000000625 41 1 -0.000000265 0.000000122 -0.000000126 42 1 -0.000000069 0.000001124 0.000000433 43 1 0.000000246 0.000001406 0.000000747 44 1 0.000000589 0.000000448 0.000000561 45 1 0.000000467 0.000000030 0.000000379 46 1 -0.000000702 0.000000541 -0.000000282 47 1 -0.000000723 0.000000997 -0.000000094 48 1 -0.000000597 0.000001019 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000038 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 119 DE= 8.23D-11 DEPred=-9.56D-12 R=-8.61D+00 Trust test=-8.61D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00188 0.00288 0.00320 0.00429 0.00578 Eigenvalues --- 0.00812 0.00978 0.01136 0.01425 0.01639 Eigenvalues --- 0.01813 0.01950 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02714 0.03246 0.04676 0.04691 Eigenvalues --- 0.04864 0.05201 0.05482 0.05569 0.05596 Eigenvalues --- 0.05829 0.05984 0.06744 0.06956 0.07371 Eigenvalues --- 0.07553 0.08547 0.08590 0.09814 0.12751 Eigenvalues --- 0.15284 0.15651 0.15825 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16834 0.18509 Eigenvalues --- 0.18994 0.19462 0.21116 0.22035 0.22198 Eigenvalues --- 0.22591 0.22968 0.23296 0.23410 0.23988 Eigenvalues --- 0.24359 0.24643 0.24801 0.24965 0.25011 Eigenvalues --- 0.25118 0.25340 0.25810 0.26131 0.26971 Eigenvalues --- 0.27855 0.29539 0.29895 0.30975 0.31664 Eigenvalues --- 0.33115 0.33806 0.34443 0.34508 0.34548 Eigenvalues --- 0.34602 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35629 Eigenvalues --- 0.35839 0.35978 0.36004 0.36490 0.37081 Eigenvalues --- 0.40142 0.40376 0.41120 0.42030 0.42443 Eigenvalues --- 0.43029 0.44559 0.45516 0.46145 0.46743 Eigenvalues --- 0.46851 0.46974 0.47599 0.47779 0.48081 Eigenvalues --- 0.48227 0.49207 0.49303 0.50966 0.51719 Eigenvalues --- 0.52580 0.54014 0.54384 0.56574 0.59632 Eigenvalues --- 0.63531 0.67711 1.26567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.67439894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87853768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91704 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 -0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.142177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976748 6.695597 2 9 0 -1.994332 10.815298 2.800160 3 9 0 2.387437 9.359504 -0.035673 4 8 0 1.081008 8.426308 4.480075 5 7 0 1.111719 11.204393 5.090344 6 7 0 2.122926 10.931872 5.939918 7 7 0 2.690435 12.624088 4.552355 8 7 0 -0.489788 7.380849 6.490491 9 7 0 3.765620 4.212185 11.970149 10 6 0 3.042699 11.807998 5.577969 11 6 0 1.467062 12.210280 4.272050 12 6 0 -0.110324 10.433974 5.116348 13 6 0 -0.055212 9.193690 4.184461 14 6 0 -1.352947 8.342992 4.379185 15 6 0 -1.366349 7.119119 3.456259 16 6 0 -1.476124 7.894298 5.808609 17 6 0 -2.183973 7.277372 8.050631 18 6 0 -0.864729 7.031733 7.769226 19 6 0 2.980441 4.692235 11.259922 20 6 0 0.122832 6.437034 8.679356 21 6 0 -0.115412 6.360091 10.059239 22 6 0 0.815453 5.786415 10.908635 23 6 0 2.015155 5.281926 10.387160 24 6 0 2.268656 5.359967 9.011456 25 6 0 1.327999 5.933007 8.170796 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289127 1.978593 28 6 0 1.300304 9.719490 0.666066 29 6 0 0.336651 10.505360 0.054534 30 6 0 -0.781839 10.868902 0.796898 31 6 0 -0.894626 10.438574 2.108513 32 1 0 4.000350 11.863024 6.078365 33 1 0 0.811840 12.606950 3.508998 34 1 0 0.897434 7.979329 5.329612 35 1 0 -2.211483 8.977552 4.142629 36 1 0 -2.733964 7.070046 8.957437 37 1 0 -1.029297 6.766725 10.479633 38 1 0 0.623720 5.733868 11.974877 39 1 0 3.197011 4.969320 8.608654 40 1 0 1.518827 5.987103 7.104859 41 1 0 1.958421 8.674988 2.423762 42 1 0 0.460289 10.822970 -0.974647 43 1 0 -1.568517 11.481841 0.371003 44 1 0 -0.941633 11.084349 4.839496 45 1 0 -0.251107 10.109705 6.148897 46 1 0 -0.485588 6.498867 3.638246 47 1 0 -2.260924 6.517504 3.635830 48 1 0 -1.365836 7.427487 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916607 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792659 0.000000 5 N 5.441516 3.878645 5.595276 2.844491 0.000000 6 N 5.931755 5.179139 6.184658 3.081329 1.348549 7 N 7.626896 5.318735 5.639088 4.496313 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375469 9 N 9.342770 12.683329 13.135221 9.003731 10.161983 10 C 7.212074 5.837238 6.159339 4.060718 2.081057 11 C 6.590533 4.011693 5.246950 3.809299 1.344500 12 C 4.083909 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712537 3.806122 5.594981 2.957448 5.049804 16 C 1.734592 4.225109 7.157483 2.930352 4.262578 17 C 1.713029 6.334061 9.519526 4.972829 5.919999 18 C 2.540625 6.346888 8.769922 4.068076 5.337963 19 C 8.183118 11.567533 12.236237 7.969785 9.163189 20 C 3.979654 7.629975 9.466836 4.744394 6.048688 21 C 4.695208 8.722008 10.824415 6.068587 7.047201 22 C 6.069209 9.946452 11.619637 6.954563 7.955802 23 C 6.759192 10.210620 11.198244 6.756732 7.996755 24 C 6.292589 9.301285 9.892469 5.598783 7.132388 25 C 4.977815 7.982379 8.955971 4.460827 6.109294 26 C 5.260947 2.372442 3.624015 2.357488 3.010148 27 C 6.418413 3.621645 2.346607 2.648171 3.654681 28 C 7.588212 4.075509 1.343088 4.033246 4.670625 29 C 7.835509 3.614969 2.350925 4.945901 5.142835 30 C 6.922660 2.342237 3.607737 4.796067 4.704444 31 C 5.602348 1.352646 4.066185 3.684650 3.674671 32 H 7.999579 6.912349 6.800777 4.784152 3.123167 33 H 6.771554 3.403979 5.058963 4.300374 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241019 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244724 10.599358 6.036575 6.843721 37 H 4.419060 8.734789 11.356418 6.572846 7.302143 38 H 6.765843 10.809743 12.669223 7.976866 8.806905 39 H 7.118191 9.739820 9.729004 5.785620 7.456748 40 H 4.922034 7.360991 7.944480 3.609834 5.607507 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111788 43 H 7.364437 2.554682 4.507690 5.765478 5.434410 44 H 4.146600 2.310726 6.150208 3.359381 2.072097 45 H 3.494409 3.840668 6.765620 2.719067 2.043569 46 H 4.204347 4.648684 5.471306 2.622580 5.177060 47 H 3.462165 4.386394 6.569943 3.940151 5.954600 48 H 4.608855 3.467870 4.877593 3.358347 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442878 6.431310 0.000000 9 N 9.176945 11.266756 7.627291 0.000000 10 C 1.320828 1.357194 5.736794 9.953841 0.000000 11 C 2.201424 1.321532 5.663405 11.336385 2.085638 12 C 2.431784 3.599852 3.369546 10.035347 3.470243 13 C 3.293507 4.409257 2.965304 10.001554 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169137 10.357301 6.776942 16 C 4.711397 6.427231 1.304397 8.888105 5.982475 17 C 6.029914 8.036489 2.305430 7.756006 7.345661 18 C 5.242474 7.366266 1.377543 6.858406 6.548458 19 C 8.244443 10.391816 6.482176 1.162487 9.106182 20 C 5.631027 7.867932 2.461142 5.389728 6.855033 21 C 6.548293 8.799784 3.730692 4.829853 7.728851 22 C 7.271407 9.522165 4.875025 3.508347 8.344824 23 C 7.191069 9.402569 5.085690 2.591201 8.171523 24 C 6.364096 8.533987 4.248322 3.508869 7.346093 25 C 5.531489 7.727866 2.867755 4.830973 6.646688 26 C 4.017561 4.363368 4.421440 11.335008 4.647093 27 C 4.389673 4.473327 5.177429 11.500560 4.769583 28 C 5.473582 5.047018 6.526684 12.813683 5.614677 29 C 6.165260 5.500881 7.201883 13.904811 6.287121 30 C 5.906969 5.407478 6.683474 13.777983 6.194161 31 C 4.901900 4.858136 5.358667 12.559365 5.423556 32 H 2.100222 2.150303 6.357758 9.659377 1.081906 33 H 3.230202 2.148954 6.155946 12.279575 3.145742 34 H 3.254507 5.039123 1.905310 8.155648 4.395742 35 H 5.082982 6.123225 3.320565 10.940957 6.138244 36 H 6.899891 8.926154 3.349440 7.712871 8.199928 37 H 6.920547 9.125663 4.072035 5.633697 8.125386 38 H 8.104788 10.336356 5.833603 3.491000 9.146963 39 H 6.620260 8.677883 4.888207 3.492308 7.481737 40 H 5.115933 7.206768 2.520816 5.645303 6.207769 41 H 4.181380 4.545563 4.920042 10.691869 4.576071 42 H 7.112484 6.226180 8.275212 14.906221 7.111672 43 H 6.703881 6.076767 7.445128 14.691531 6.962914 44 H 3.259708 3.955396 4.079935 10.964993 4.116297 45 H 2.521044 4.186136 2.760491 9.208790 3.749575 46 H 5.635031 6.959960 2.985500 9.629241 6.663197 47 H 6.634275 7.914944 3.468628 10.540142 7.738840 48 H 6.076771 6.932285 4.175761 11.318397 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965568 2.518982 1.503247 2.479215 17 C 7.207033 4.782696 4.811566 3.912246 4.669241 18 C 6.669696 4.379741 4.263791 3.667442 4.342919 19 C 10.375051 8.959012 8.918544 8.913519 9.256431 20 C 7.386587 5.359564 5.275882 4.929713 5.473906 21 C 8.379767 6.405367 6.522723 6.142182 6.763158 22 C 9.259314 7.483813 7.588287 7.339738 7.878723 23 C 9.257272 7.670901 7.619829 7.537241 7.927625 24 C 8.368472 6.824732 6.587692 6.593359 6.867903 25 C 7.390786 5.626467 5.332560 5.231808 5.558168 26 C 3.299843 2.514513 1.523586 2.534754 2.994815 27 C 3.724551 3.582690 2.532715 3.619721 3.661286 28 C 4.385768 4.722856 3.806966 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121834 5.092992 30 C 4.351268 4.392920 3.848365 4.420314 4.634083 31 C 3.660246 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585858 4.860543 5.904539 34 H 4.398165 2.662018 1.921868 2.469772 3.061719 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125483 5.740511 5.870850 4.948534 5.668840 37 H 8.625439 6.561864 6.816758 6.309107 7.040282 38 H 10.098944 8.346809 8.551134 8.270989 8.856983 39 H 8.615705 7.279912 6.927896 7.069101 7.210622 40 H 6.837794 5.136436 4.613949 4.607234 4.787273 41 H 4.019439 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434766 6.172652 6.057065 43 H 4.996351 5.073721 4.697679 5.095524 5.347244 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732619 4.175844 46 H 6.069167 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715869 1.402410 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267217 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280739 6.755625 27 C 4.868213 7.229869 6.544556 10.511700 7.359633 28 C 6.122551 8.522672 7.897233 11.845925 8.739209 29 C 6.573673 8.983932 8.545518 12.897394 9.538583 30 C 5.869204 8.214726 7.958901 12.719310 9.088071 31 C 4.527935 6.853056 6.606900 11.479758 7.760382 32 H 6.768702 7.947571 7.061825 8.905558 7.158328 33 H 5.721196 7.616150 7.214117 11.288152 8.079307 34 H 2.422901 4.170343 3.155135 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737532 2.728299 4.581524 2.162659 38 H 6.862919 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407309 40 H 3.779867 4.033610 2.685884 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746003 6.892770 42 H 7.638022 10.050822 9.622082 13.914803 10.608962 43 H 6.515103 8.776847 8.662129 13.614710 9.866077 44 H 3.376580 5.133019 5.001293 9.872369 6.121695 45 H 2.554309 3.921056 3.532126 8.118772 4.475664 46 H 2.763849 4.791630 4.182426 8.565467 5.078069 47 H 2.689320 4.480378 4.393035 9.430286 5.579062 48 H 3.434345 5.703684 5.399192 10.233747 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029846 9.069991 9.021704 7.912356 6.702394 27 C 8.693031 9.599566 9.351458 8.128494 7.044656 28 C 10.075788 10.982458 10.709933 9.465130 8.405902 29 C 10.838899 11.845219 11.698923 10.508767 9.368185 30 C 10.323007 11.429359 11.445987 10.350501 9.120792 31 C 8.969684 10.099955 10.178106 9.135055 7.873466 32 H 7.941607 8.390486 8.112803 7.341086 6.832630 33 H 9.098830 10.063515 10.119934 9.215104 8.157224 34 H 5.100702 5.995089 5.839870 4.722001 3.527768 35 H 6.800801 8.069977 8.397398 7.540825 6.166305 36 H 2.928279 4.248910 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243788 9.035668 8.656315 7.381282 6.398772 42 H 11.916180 12.911445 12.736225 11.525487 10.406910 43 H 11.054671 12.213225 12.312801 11.263156 10.000806 44 H 7.088510 8.245599 8.554957 7.776874 6.541033 45 H 5.419298 6.517936 6.812215 6.091262 4.901679 46 H 6.433151 7.420165 7.299486 6.144456 4.914601 47 H 6.774081 7.930465 8.086530 7.124208 5.812738 48 H 7.825950 8.928225 8.927638 7.816060 6.534592 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616415 5.599619 6.417007 7.180006 7.193852 33 H 3.148714 3.672847 4.081456 4.071340 3.593900 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210674 37 H 8.335375 9.139807 10.509613 11.159117 10.518767 38 H 10.049410 10.624560 12.009669 12.843057 12.381090 39 H 8.133792 8.164809 9.447027 10.583118 10.566923 40 H 5.881156 6.106799 7.445571 8.456907 8.301531 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321366 3.651433 4.732407 5.437928 5.220942 47 H 4.003989 4.723034 5.635118 5.956180 5.402027 48 H 2.662833 3.187476 3.923730 4.232047 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461390 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027107 4.973614 0.000000 35 H 2.829545 7.117576 4.765973 3.474297 0.000000 36 H 7.850981 8.752867 8.539059 5.212961 5.205185 37 H 9.142005 8.404807 9.278350 5.630757 6.814906 38 H 11.035613 9.150794 10.906225 7.019726 8.938901 39 H 9.429001 7.387210 9.488358 5.010023 8.078559 40 H 7.113636 6.460503 7.566534 2.739818 5.624305 41 H 3.368901 5.262050 4.237064 3.170741 4.520415 42 H 3.389606 7.959819 4.838310 6.929723 6.060564 43 H 2.135761 7.983205 4.096216 6.552580 4.572748 44 H 2.806688 5.154059 2.676417 3.641913 2.556704 45 H 4.104506 4.599346 3.786180 2.555167 3.024889 46 H 4.246020 7.406214 6.245695 2.639173 3.062187 47 H 4.424281 8.587439 6.821974 3.870537 2.512196 48 H 3.062407 7.870329 5.725512 3.736733 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305422 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301679 4.959124 4.305556 0.000000 40 H 4.763512 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801419 10.082430 7.315666 5.415777 42 H 11.087560 12.242243 13.914590 11.558310 9.475470 43 H 9.723634 11.167250 13.133734 11.531786 9.223267 44 H 6.023664 7.103571 9.054923 8.290266 6.096528 45 H 4.826179 5.525972 7.338617 6.660592 4.587198 46 H 5.803036 6.868183 8.444832 6.372284 4.036953 47 H 5.371087 6.958207 8.858609 7.544197 5.157713 48 H 6.700421 8.105697 9.917320 8.081534 5.697120 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490510 6.393069 6.056207 4.762103 4.404146 47 H 4.891495 6.870119 5.981903 4.903613 4.822736 48 H 3.550662 5.128921 4.541797 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561887170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000032 0.000005 -0.000009 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3275. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3275. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000046 0.000000614 0.000000289 2 9 0.000000355 0.000001067 0.000000648 3 9 -0.000000316 0.000000451 -0.000000083 4 8 -0.000000102 -0.000000036 -0.000000044 5 7 0.000000625 -0.000000154 0.000000491 6 7 0.000000692 -0.000000546 0.000000217 7 7 0.000001053 -0.000000469 0.000000548 8 7 -0.000000088 0.000000028 -0.000000189 9 7 -0.000000466 -0.000002061 -0.000001149 10 6 0.000000849 -0.000000672 0.000000318 11 6 0.000000790 -0.000000109 0.000000480 12 6 0.000000444 0.000000209 0.000000376 13 6 0.000000031 0.000000332 0.000000136 14 6 -0.000000146 0.000000594 0.000000136 15 6 -0.000000593 0.000000831 -0.000000076 16 6 -0.000000247 0.000000422 0.000000122 17 6 -0.000000133 0.000000210 0.000000009 18 6 -0.000000169 -0.000000107 -0.000000152 19 6 -0.000000352 -0.000001738 -0.000000930 20 6 -0.000000170 -0.000000542 -0.000000366 21 6 -0.000000108 -0.000000713 -0.000000312 22 6 -0.000000221 -0.000001094 -0.000000536 23 6 -0.000000289 -0.000001360 -0.000000749 24 6 -0.000000429 -0.000001135 -0.000000785 25 6 -0.000000402 -0.000000717 -0.000000624 26 6 0.000000011 0.000000572 0.000000172 27 6 -0.000000191 0.000000410 0.000000090 28 6 -0.000000209 0.000000635 0.000000128 29 6 -0.000000034 0.000000971 0.000000343 30 6 0.000000109 0.000001127 0.000000597 31 6 0.000000162 0.000000917 0.000000478 32 1 0.000000908 -0.000001065 0.000000221 33 1 0.000000857 0.000000241 0.000000676 34 1 -0.000000149 -0.000000111 -0.000000172 35 1 -0.000000008 0.000000901 0.000000344 36 1 -0.000000037 0.000000164 0.000000048 37 1 0.000000070 -0.000000580 -0.000000181 38 1 -0.000000060 -0.000001261 -0.000000524 39 1 -0.000000582 -0.000001307 -0.000000949 40 1 -0.000000475 -0.000000603 -0.000000561 41 1 -0.000000288 0.000000137 -0.000000139 42 1 -0.000000068 0.000001139 0.000000391 43 1 0.000000239 0.000001419 0.000000721 44 1 0.000000599 0.000000438 0.000000619 45 1 0.000000490 0.000000022 0.000000333 46 1 -0.000000705 0.000000547 -0.000000279 47 1 -0.000000693 0.000001003 -0.000000101 48 1 -0.000000596 0.000000979 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000024 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 120 DE= -4.14D-11 DEPred=-1.14D-11 R= 3.62D+00 Trust test= 3.62D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.02528891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.506755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976749 6.695599 2 9 0 -1.994332 10.815301 2.800161 3 9 0 2.387429 9.359496 -0.035677 4 8 0 1.081006 8.426309 4.480074 5 7 0 1.111724 11.204391 5.090343 6 7 0 2.122925 10.931871 5.939925 7 7 0 2.690451 12.624072 4.552352 8 7 0 -0.489789 7.380853 6.490493 9 7 0 3.765624 4.212193 11.970149 10 6 0 3.042704 11.807989 5.577974 11 6 0 1.467078 12.210269 4.272043 12 6 0 -0.110322 10.433977 5.116346 13 6 0 -0.055213 9.193692 4.184461 14 6 0 -1.352950 8.342996 4.379187 15 6 0 -1.366354 7.119123 3.456261 16 6 0 -1.476126 7.894302 5.808611 17 6 0 -2.183975 7.277370 8.050632 18 6 0 -0.864730 7.031734 7.769227 19 6 0 2.980445 4.692242 11.259922 20 6 0 0.122832 6.437035 8.679357 21 6 0 -0.115424 6.360066 10.059236 22 6 0 0.815442 5.786392 10.908632 23 6 0 2.015158 5.281930 10.387160 24 6 0 2.268669 5.359996 9.011460 25 6 0 1.328011 5.933034 8.170800 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300298 9.719486 0.666063 29 6 0 0.336646 10.505357 0.054532 30 6 0 -0.781842 10.868902 0.796897 31 6 0 -0.894627 10.438575 2.108513 32 1 0 4.000353 11.863014 6.078376 33 1 0 0.811862 12.606936 3.508984 34 1 0 0.897432 7.979331 5.329612 35 1 0 -2.211484 8.977558 4.142632 36 1 0 -2.733966 7.070045 8.957437 37 1 0 -1.029320 6.766677 10.479628 38 1 0 0.623699 5.733825 11.974871 39 1 0 3.197034 4.969371 8.608660 40 1 0 1.518849 5.987149 7.104866 41 1 0 1.958416 8.674984 2.423759 42 1 0 0.460284 10.822966 -0.974649 43 1 0 -1.568519 11.481843 0.371003 44 1 0 -0.941628 11.084355 4.839493 45 1 0 -0.251107 10.109709 6.148896 46 1 0 -0.485594 6.498870 3.638247 47 1 0 -2.260930 6.517508 3.635834 48 1 0 -1.365844 7.427490 2.407927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441520 3.878648 5.595278 2.844488 0.000000 6 N 5.931754 5.179142 6.184670 3.081331 1.348549 7 N 7.626901 5.318741 5.639085 4.496304 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375466 9 N 9.342771 12.683328 13.135220 9.003731 10.161975 10 C 7.212075 5.837243 6.159349 4.060715 2.081057 11 C 6.590540 4.011699 5.246942 3.809289 1.344500 12 C 4.083914 3.009920 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712534 3.806121 5.594979 2.957449 5.049803 16 C 1.734592 4.225109 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972830 5.920002 18 C 2.540625 6.346889 8.769922 4.068077 5.337964 19 C 8.183119 11.567533 12.236237 7.969784 9.163182 20 C 3.979654 7.629976 9.466836 4.744395 6.048686 21 C 4.695207 8.722017 10.824422 6.068595 7.047217 22 C 6.069208 9.946459 11.619643 6.954570 7.955814 23 C 6.759193 10.210620 11.198244 6.756732 7.996750 24 C 6.292591 9.301278 9.892461 5.598774 7.132365 25 C 4.977817 7.982371 8.955962 4.460816 6.109271 26 C 5.260948 2.372442 3.624015 2.357488 3.010149 27 C 6.418414 3.621645 2.346607 2.648172 3.654683 28 C 7.588212 4.075509 1.343088 4.033247 4.670627 29 C 7.835510 3.614969 2.350925 4.945901 5.142839 30 C 6.922662 2.342237 3.607737 4.796067 4.704448 31 C 5.602350 1.352646 4.066185 3.684650 3.674674 32 H 7.999577 6.912354 6.800791 4.784151 3.123167 33 H 6.771564 3.403985 5.058942 4.300361 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241015 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244726 10.599358 6.036576 6.843725 37 H 4.419059 8.734805 11.356431 6.572861 7.302175 38 H 6.765842 10.809754 12.669234 7.976877 8.806928 39 H 7.118193 9.739808 9.728989 5.785604 7.456712 40 H 4.922037 7.360976 7.944464 3.609811 5.607465 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990265 6.111791 43 H 7.364439 2.554682 4.507690 5.765478 5.434414 44 H 4.146609 2.310725 6.150207 3.359381 2.072098 45 H 3.494412 3.840666 6.765621 2.719068 2.043568 46 H 4.204344 4.648683 5.471303 2.622580 5.177058 47 H 3.462161 4.386394 6.569941 3.940152 5.954600 48 H 4.608853 3.467869 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442873 6.431303 0.000000 9 N 9.176934 11.266739 7.627292 0.000000 10 C 1.320828 1.357194 5.736788 9.953825 0.000000 11 C 2.201424 1.321532 5.663400 11.336373 2.085638 12 C 2.431783 3.599852 3.369546 10.035346 3.470243 13 C 3.293509 4.409254 2.965304 10.001553 4.286434 14 C 4.606504 5.891238 2.475556 10.044204 5.724076 15 C 5.734170 6.925572 3.169138 10.357304 6.776941 16 C 4.711394 6.427229 1.304397 8.888105 5.982472 17 C 6.029912 8.036492 2.305430 7.756008 7.345659 18 C 5.242470 7.366264 1.377543 6.858406 6.548454 19 C 8.244433 10.391801 6.482176 1.162487 9.106166 20 C 5.631021 7.867926 2.461142 5.389728 6.855025 21 C 6.548307 8.799800 3.730694 4.829853 7.728864 22 C 7.271417 9.522175 4.875027 3.508347 8.344833 23 C 7.191060 9.402556 5.085691 2.591201 8.171510 24 C 6.364067 8.533952 4.248321 3.508869 7.346058 25 C 5.531460 7.727832 2.867753 4.830974 6.646654 26 C 4.017568 4.363368 4.421440 11.335007 4.647098 27 C 4.389683 4.473324 5.177428 11.500559 4.769590 28 C 5.473592 5.047017 6.526684 12.813683 5.614686 29 C 6.165270 5.500885 7.201883 13.904810 6.287131 30 C 5.906977 5.407484 6.683474 13.777982 6.194170 31 C 4.901906 4.858140 5.358667 12.559365 5.423563 32 H 2.100222 2.150303 6.357750 9.659355 1.081906 33 H 3.230202 2.148954 6.155943 12.279566 3.145742 34 H 3.254505 5.039113 1.905309 8.155648 4.395736 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899889 8.926158 3.349440 7.712874 8.199927 37 H 6.920577 9.125699 4.072039 5.633696 8.125418 38 H 8.104808 10.336380 5.833606 3.491000 9.146985 39 H 6.620216 8.677829 4.888205 3.492308 7.481682 40 H 5.115884 7.206714 2.520811 5.645303 6.207714 41 H 4.181390 4.545556 4.920041 10.691869 4.576076 42 H 7.112494 6.226184 8.275212 14.906220 7.111683 43 H 6.703888 6.076774 7.445128 14.691531 6.962923 44 H 3.259707 3.955398 4.079937 10.964994 4.116298 45 H 2.521041 4.186136 2.760492 9.208790 3.749573 46 H 5.635032 6.959953 2.985501 9.629244 6.663195 47 H 6.634275 7.914941 3.468628 10.540144 7.738839 48 H 6.076775 6.932283 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883333 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965569 2.518982 1.503247 2.479215 17 C 7.207038 4.782701 4.811568 3.912245 4.669239 18 C 6.669696 4.379745 4.263793 3.667443 4.342918 19 C 10.375040 8.959012 8.918544 8.913519 9.256433 20 C 7.386585 5.359566 5.275883 4.929714 5.473907 21 C 8.379784 6.405383 6.522733 6.142185 6.763156 22 C 9.259327 7.483826 7.588294 7.339741 7.878721 23 C 9.257264 7.670902 7.619829 7.537242 7.927627 24 C 8.368444 6.824719 6.587684 6.593358 6.867908 25 C 7.390759 5.626453 5.332551 5.231806 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724543 3.582690 2.532715 3.619720 3.661285 28 C 4.385762 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092991 30 C 4.351269 4.392920 3.848364 4.420314 4.634082 31 C 3.660247 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211507 6.628395 7.627682 33 H 1.081162 2.855834 3.585851 4.860541 5.904533 34 H 4.398156 2.662017 1.921868 2.469773 3.061720 35 H 4.898876 2.735719 2.167480 1.093485 2.153864 36 H 8.125490 5.740517 5.870852 4.948534 5.668837 37 H 8.625474 6.561893 6.816775 6.309112 7.040277 38 H 10.098968 8.346830 8.551145 8.270993 8.856979 39 H 8.615660 7.279889 6.927882 7.069098 7.210629 40 H 6.837747 5.136408 4.613930 4.607229 4.787283 41 H 4.019429 3.824103 2.724671 3.859930 3.813248 42 H 5.519603 6.130019 5.434767 6.172652 6.057064 43 H 4.996355 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810003 4.220994 45 H 3.299558 1.091388 2.176342 2.732618 4.175844 46 H 6.069159 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511145 2.170116 1.092910 48 H 5.863049 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749116 10.280738 6.755625 27 C 4.868212 7.229870 6.544557 10.511699 7.359633 28 C 6.122551 8.522672 7.897233 11.845924 8.739210 29 C 6.573673 8.983932 8.545518 12.897393 9.538583 30 C 5.869204 8.214727 7.958902 12.719310 9.088072 31 C 4.527935 6.853058 6.606901 11.479757 7.760382 32 H 6.768698 7.947567 7.061818 8.905538 7.158318 33 H 5.721198 7.616159 7.214119 11.288143 8.079307 34 H 2.422901 4.170344 3.155135 7.093129 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050823 9.622082 13.914802 10.608963 43 H 6.515103 8.776848 8.662130 13.614709 9.866078 44 H 3.376584 5.133027 5.001299 9.872370 6.121700 45 H 2.554309 3.921061 3.532130 8.118773 4.475667 46 H 2.763849 4.791628 4.182425 8.565470 5.078070 47 H 2.689319 4.480374 4.393033 9.430288 5.579061 48 H 3.434345 5.703682 5.399192 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029854 9.069998 9.021704 7.912348 6.702385 27 C 8.693039 9.599573 9.351458 8.128486 7.044648 28 C 10.075796 10.982465 10.709933 9.465123 8.405894 29 C 10.838907 11.845225 11.698923 10.508759 9.368177 30 C 10.323015 11.429366 11.445987 10.350493 9.120785 31 C 8.969693 10.099962 10.178106 9.135047 7.873458 32 H 7.941618 8.390492 8.112786 7.341046 6.832591 33 H 9.098849 10.063529 10.119928 9.215078 8.157199 34 H 5.100710 5.995096 5.839870 4.721993 3.527758 35 H 6.800804 8.069980 8.397398 7.540823 6.166302 36 H 2.928275 4.248908 5.272157 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243795 9.035675 8.656315 7.381274 6.398763 42 H 11.916188 12.911452 12.736225 11.525479 10.406902 43 H 11.054679 12.213232 12.312801 11.263149 10.000799 44 H 7.088528 8.245614 8.554960 7.776863 6.541022 45 H 5.419317 6.517951 6.812217 6.091250 4.901666 46 H 6.433148 7.420163 7.299489 6.144463 4.914608 47 H 6.774074 7.930459 8.086531 7.124216 5.812746 48 H 7.825948 8.928224 8.927640 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616422 5.599629 6.417019 7.180019 7.193863 33 H 3.148704 3.672829 4.081439 4.071327 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294806 8.306130 9.593837 10.024558 9.210675 37 H 8.335391 9.139822 10.509627 11.159132 10.518782 38 H 10.049422 10.624571 12.009680 12.843068 12.381101 39 H 8.133777 8.164794 9.447013 10.583104 10.566910 40 H 5.881139 6.106781 7.445554 8.456892 8.301516 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321365 3.651430 4.732405 5.437925 5.220940 47 H 4.003988 4.723033 5.635117 5.956179 5.402027 48 H 2.662833 3.187475 3.923729 4.232046 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461398 0.000000 33 H 3.094385 4.161930 0.000000 34 H 4.431121 5.027102 4.973604 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850983 8.752863 8.539070 5.212962 5.205184 37 H 9.142021 8.404837 9.278387 5.630770 6.814912 38 H 11.035624 9.150814 10.906250 7.019736 8.938905 39 H 9.428988 7.387149 9.488317 5.010009 8.078555 40 H 7.113621 6.460444 7.566490 2.739795 5.624300 41 H 3.368901 5.262059 4.237045 3.170741 4.520414 42 H 3.389606 7.959834 4.838298 6.929723 6.060565 43 H 2.135761 7.983215 4.096215 6.552580 4.572749 44 H 2.806687 5.154058 2.676423 3.641913 2.556706 45 H 4.104505 4.599344 3.786183 2.555167 3.024887 46 H 4.246018 7.406213 6.245684 2.639174 3.062187 47 H 4.424280 8.587439 6.821970 3.870537 2.512196 48 H 3.062406 7.870332 5.725504 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305410 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301686 4.959123 4.305556 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202636 8.801433 10.082441 7.315650 5.415758 42 H 11.087560 12.242257 13.914601 11.558296 9.475455 43 H 9.723635 11.167265 13.133745 11.531773 9.223253 44 H 6.023672 7.103602 9.054945 8.290246 6.096505 45 H 4.826184 5.526004 7.338640 6.660571 4.587170 46 H 5.803034 6.868177 8.444828 6.372294 4.036966 47 H 5.371082 6.958194 8.858599 7.544210 5.157731 48 H 6.700418 8.105694 9.917318 8.081540 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490507 6.393066 6.056205 4.762104 4.404146 47 H 4.891493 6.870118 5.981903 4.903615 4.822735 48 H 3.550661 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563024275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000016 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2869 1485. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2449 1405. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 0.000000626 0.000000228 2 9 0.000000291 0.000001092 0.000000667 3 9 -0.000000382 0.000000476 -0.000000033 4 8 -0.000000128 -0.000000008 -0.000000147 5 7 0.000000670 -0.000000111 0.000000323 6 7 0.000000679 -0.000000576 0.000000329 7 7 0.000000879 -0.000000461 0.000000475 8 7 -0.000000161 -0.000000012 -0.000000046 9 7 -0.000000460 -0.000002056 -0.000001148 10 6 0.000000874 -0.000000732 0.000000277 11 6 0.000000874 -0.000000008 0.000000591 12 6 0.000000466 0.000000147 0.000000388 13 6 0.000000060 0.000000322 0.000000205 14 6 -0.000000143 0.000000627 0.000000132 15 6 -0.000000563 0.000000787 -0.000000079 16 6 -0.000000184 0.000000445 0.000000009 17 6 0.000000031 0.000000181 -0.000000001 18 6 -0.000000180 -0.000000137 -0.000000043 19 6 -0.000000251 -0.000001831 -0.000000832 20 6 -0.000000225 -0.000000509 -0.000000367 21 6 -0.000000079 -0.000000698 -0.000000436 22 6 -0.000000216 -0.000001061 -0.000000514 23 6 -0.000000414 -0.000001277 -0.000000816 24 6 -0.000000460 -0.000001142 -0.000000892 25 6 -0.000000443 -0.000000745 -0.000000535 26 6 0.000000010 0.000000549 0.000000281 27 6 -0.000000103 0.000000399 -0.000000003 28 6 -0.000000185 0.000000627 0.000000086 29 6 -0.000000039 0.000000971 0.000000389 30 6 0.000000164 0.000001129 0.000000485 31 6 0.000000107 0.000000958 0.000000443 32 1 0.000000934 -0.000001063 0.000000233 33 1 0.000000859 0.000000222 0.000000716 34 1 -0.000000174 -0.000000125 -0.000000136 35 1 -0.000000025 0.000000907 0.000000342 36 1 0.000000001 0.000000160 0.000000044 37 1 0.000000075 -0.000000538 -0.000000171 38 1 -0.000000028 -0.000001245 -0.000000516 39 1 -0.000000589 -0.000001340 -0.000000927 40 1 -0.000000492 -0.000000626 -0.000000584 41 1 -0.000000267 0.000000125 -0.000000129 42 1 -0.000000068 0.000001128 0.000000420 43 1 0.000000243 0.000001408 0.000000742 44 1 0.000000598 0.000000446 0.000000580 45 1 0.000000474 0.000000024 0.000000369 46 1 -0.000000707 0.000000540 -0.000000282 47 1 -0.000000712 0.000001002 -0.000000094 48 1 -0.000000596 0.000001003 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000036 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= 3.37D-11 DEPred=-4.51D-12 R=-7.47D+00 Trust test=-7.47D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.68059112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. 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 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 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2.09505 A59 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 -0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 -0.00000 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0.00000 0.00000 3.13960 D85 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11743 0.00000 0.00000 0.00000 0.00000 -3.11743 D88 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D91 0.00627 0.00000 0.00000 0.00000 0.00000 0.00628 D92 -3.13187 0.00000 0.00000 0.00000 0.00000 -3.13187 D93 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D96 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13298 D99 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D100 0.00487 0.00000 0.00000 -0.00000 -0.00000 0.00487 D101 -3.12679 0.00000 0.00000 0.00000 0.00000 -3.12679 D102 0.01503 0.00000 0.00000 0.00000 0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000026 0.000004 NO Predicted change in Energy=-1.183147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976749 6.695596 2 9 0 -1.994332 10.815295 2.800160 3 9 0 2.387441 9.359510 -0.035670 4 8 0 1.081009 8.426307 4.480075 5 7 0 1.111716 11.204394 5.090344 6 7 0 2.122925 10.931872 5.939916 7 7 0 2.690426 12.624095 4.552358 8 7 0 -0.489788 7.380846 6.490490 9 7 0 3.765618 4.212181 11.970149 10 6 0 3.042695 11.808002 5.577967 11 6 0 1.467054 12.210285 4.272054 12 6 0 -0.110325 10.433972 5.116349 13 6 0 -0.055211 9.193689 4.184461 14 6 0 -1.352946 8.342989 4.379184 15 6 0 -1.366345 7.119116 3.456257 16 6 0 -1.476124 7.894295 5.808607 17 6 0 -2.183972 7.277373 8.050631 18 6 0 -0.864728 7.031732 7.769225 19 6 0 2.980440 4.692232 11.259922 20 6 0 0.122833 6.437033 8.679356 21 6 0 -0.115404 6.360107 10.059240 22 6 0 0.815460 5.786431 10.908637 23 6 0 2.015154 5.281924 10.387160 24 6 0 2.268647 5.359948 9.011453 25 6 0 1.327991 5.932989 8.170793 26 6 0 0.069229 9.646552 2.735067 27 6 0 1.185630 9.289130 1.978595 28 6 0 1.300307 9.719494 0.666068 29 6 0 0.336653 10.505364 0.054536 30 6 0 -0.781838 10.868903 0.796898 31 6 0 -0.894625 10.438573 2.108514 32 1 0 4.000347 11.863029 6.078362 33 1 0 0.811829 12.606957 3.509006 34 1 0 0.897435 7.979328 5.329611 35 1 0 -2.211482 8.977548 4.142626 36 1 0 -2.733962 7.070049 8.957438 37 1 0 -1.029283 6.766756 10.479635 38 1 0 0.623733 5.733898 11.974880 39 1 0 3.196996 4.969287 8.608650 40 1 0 1.518813 5.987072 7.104854 41 1 0 1.958424 8.674991 2.423763 42 1 0 0.460292 10.822974 -0.974645 43 1 0 -1.568516 11.481842 0.371004 44 1 0 -0.941636 11.084345 4.839497 45 1 0 -0.251107 10.109702 6.148898 46 1 0 -0.485584 6.498865 3.638246 47 1 0 -2.260920 6.517500 3.635827 48 1 0 -1.365831 7.427484 2.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634304 4.241120 4.792659 0.000000 5 N 5.441512 3.878644 5.595275 2.844493 0.000000 6 N 5.931753 5.179137 6.184652 3.081328 1.348549 7 N 7.626892 5.318732 5.639088 4.496318 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375471 9 N 9.342770 12.683329 13.135222 9.003732 10.161985 10 C 7.212072 5.837236 6.159334 4.060719 2.081057 11 C 6.590528 4.011691 5.246953 3.809304 1.344500 12 C 4.083905 3.009921 5.825513 2.419678 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712540 3.806123 5.594983 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972828 5.919995 18 C 2.540625 6.346886 8.769923 4.068076 5.337962 19 C 8.183118 11.567533 12.236239 7.969786 9.163191 20 C 3.979654 7.629974 9.466837 4.744394 6.048687 21 C 4.695208 8.722002 10.824411 6.068581 7.047188 22 C 6.069209 9.946447 11.619633 6.954558 7.955792 23 C 6.759192 10.210619 11.198245 6.756732 7.996756 24 C 6.292588 9.301289 9.892475 5.598789 7.132401 25 C 4.977814 7.982383 8.955976 4.460833 6.109308 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648171 3.654680 28 C 7.588211 4.075509 1.343088 4.033246 4.670623 29 C 7.835508 3.614969 2.350925 4.945901 5.142834 30 C 6.922659 2.342237 3.607737 4.796067 4.704442 31 C 5.602347 1.352646 4.066185 3.684650 3.674670 32 H 7.999577 6.912346 6.800769 4.784153 3.123167 33 H 6.771547 3.403977 5.058971 4.300380 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241021 35 H 2.843640 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036574 6.843717 37 H 4.419061 8.734777 11.356409 6.572836 7.302121 38 H 6.765843 10.809734 12.669217 7.976859 8.806889 39 H 7.118190 9.739828 9.729014 5.785630 7.456770 40 H 4.922032 7.361000 7.944491 3.609849 5.607533 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869205 4.502709 2.595631 5.990264 6.111786 43 H 7.364435 2.554682 4.507690 5.765478 5.434408 44 H 4.146593 2.310726 6.150209 3.359381 2.072097 45 H 3.494405 3.840669 6.765620 2.719066 2.043569 46 H 4.204349 4.648685 5.471309 2.622579 5.177061 47 H 3.462170 4.386394 6.569945 3.940151 5.954601 48 H 4.608858 3.467871 4.877595 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442881 6.431312 0.000000 9 N 9.176949 11.266763 7.627291 0.000000 10 C 1.320828 1.357194 5.736797 9.953848 0.000000 11 C 2.201424 1.321532 5.663407 11.336389 2.085638 12 C 2.431784 3.599852 3.369545 10.035347 3.470243 13 C 3.293506 4.409258 2.965304 10.001554 4.286434 14 C 4.606504 5.891241 2.475556 10.044203 5.724077 15 C 5.734168 6.925577 3.169136 10.357300 6.776942 16 C 4.711398 6.427232 1.304397 8.888105 5.982476 17 C 6.029912 8.036486 2.305430 7.756006 7.345659 18 C 5.242474 7.366266 1.377543 6.858406 6.548459 19 C 8.244447 10.391823 6.482176 1.162487 9.106188 20 C 5.631028 7.867934 2.461142 5.389728 6.855035 21 C 6.548281 8.799772 3.730690 4.829853 7.728839 22 C 7.271398 9.522155 4.875023 3.508347 8.344815 23 C 7.191072 9.402574 5.085690 2.591201 8.171528 24 C 6.364112 8.534007 4.248323 3.508870 7.346114 25 C 5.531507 7.727885 2.867757 4.830974 6.646708 26 C 4.017558 4.363368 4.421440 11.335008 4.647090 27 C 4.389669 4.473328 5.177429 11.500561 4.769580 28 C 5.473576 5.047018 6.526684 12.813684 5.614672 29 C 6.165255 5.500879 7.201883 13.904811 6.287116 30 C 5.906965 5.407475 6.683474 13.777983 6.194157 31 C 4.901897 4.858134 5.358666 12.559366 5.423553 32 H 2.100222 2.150303 6.357761 9.659385 1.081906 33 H 3.230202 2.148954 6.155948 12.279579 3.145742 34 H 3.254508 5.039127 1.905310 8.155649 4.395745 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899889 8.926150 3.349440 7.712871 8.199926 37 H 6.920525 9.125638 4.072032 5.633698 8.125363 38 H 8.104771 10.336338 5.833601 3.491000 9.146946 39 H 6.620287 8.677915 4.888209 3.492308 7.481769 40 H 5.115964 7.206802 2.520819 5.645304 6.207804 41 H 4.181375 4.545565 4.920042 10.691870 4.576068 42 H 7.112478 6.226177 8.275212 14.906221 7.111667 43 H 6.703878 6.076763 7.445128 14.691531 6.962910 44 H 3.259708 3.955395 4.079933 10.964992 4.116297 45 H 2.521045 4.186136 2.760491 9.208788 3.749576 46 H 5.635029 6.959963 2.985499 9.629239 6.663198 47 H 6.634275 7.914945 3.468627 10.540141 7.738840 48 H 6.076770 6.932286 4.175760 11.318396 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380062 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883339 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518981 1.503247 2.479215 17 C 7.207028 4.782691 4.811565 3.912246 4.669243 18 C 6.669695 4.379739 4.263790 3.667442 4.342920 19 C 10.375055 8.959012 8.918544 8.913519 9.256430 20 C 7.386588 5.359561 5.275882 4.929713 5.473906 21 C 8.379754 6.405355 6.522717 6.142180 6.763160 22 C 9.259304 7.483803 7.588281 7.339737 7.878724 23 C 9.257274 7.670900 7.619829 7.537241 7.927624 24 C 8.368488 6.824739 6.587696 6.593360 6.867900 25 C 7.390802 5.626476 5.332565 5.231809 5.558165 26 C 3.299844 2.514513 1.523586 2.534754 2.994816 27 C 3.724554 3.582690 2.532715 3.619721 3.661287 28 C 4.385771 4.722856 3.806966 4.766734 4.653832 29 C 4.687433 5.082012 4.350900 5.121835 5.092994 30 C 4.351267 4.392920 3.848365 4.420314 4.634085 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211505 6.628396 7.627682 33 H 1.081162 2.855834 3.585861 4.860544 5.904543 34 H 4.398170 2.662018 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125478 5.740506 5.870848 4.948534 5.668842 37 H 8.625415 6.561844 6.816747 6.309103 7.040285 38 H 10.098926 8.346795 8.551126 8.270987 8.856985 39 H 8.615731 7.279926 6.927905 7.069103 7.210617 40 H 6.837823 5.136454 4.613961 4.607236 4.787267 41 H 4.019444 3.824102 2.724671 3.859931 3.813251 42 H 5.519606 6.130019 5.434766 6.172652 6.057067 43 H 4.996349 5.073721 4.697679 5.095524 5.347245 44 H 2.718734 1.091196 2.188471 2.810000 4.220992 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069170 4.220269 2.783100 2.168432 1.092506 47 H 6.834499 4.706990 3.511145 2.170116 1.092910 48 H 5.863055 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541159 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762405 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280739 6.755624 27 C 4.868213 7.229869 6.544556 10.511701 7.359633 28 C 6.122551 8.522671 7.897233 11.845926 8.739210 29 C 6.573673 8.983931 8.545517 12.897395 9.538582 30 C 5.869204 8.214725 7.958900 12.719310 9.088071 31 C 4.527934 6.853055 6.606899 11.479758 7.760381 32 H 6.768704 7.947571 7.061827 8.905566 7.158332 33 H 5.721195 7.616144 7.214114 11.288155 8.079306 34 H 2.422901 4.170342 3.155134 7.093130 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825921 2.737535 2.728299 4.581524 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183361 5.881620 4.632053 2.674491 3.407310 40 H 3.779868 4.033607 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746003 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608962 43 H 6.515102 8.776845 8.662128 13.614710 9.866076 44 H 3.376577 5.133012 5.001289 9.872367 6.121692 45 H 2.554308 3.921051 3.532122 8.118771 4.475661 46 H 2.763849 4.791632 4.182426 8.565465 5.078069 47 H 2.689320 4.480382 4.393036 9.430285 5.579062 48 H 3.434345 5.703686 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029840 9.069986 9.021704 7.912361 6.702399 27 C 8.693026 9.599562 9.351459 8.128499 7.044662 28 C 10.075783 10.982454 10.709933 9.465136 8.405908 29 C 10.838894 11.845214 11.698924 10.508772 9.368190 30 C 10.323001 11.429354 11.445987 10.350505 9.120797 31 C 8.969678 10.099950 10.178106 9.135059 7.873471 32 H 7.941596 8.390477 8.112810 7.341109 6.832652 33 H 9.098817 10.063505 10.119936 9.215118 8.157238 34 H 5.100697 5.995085 5.839870 4.722006 3.527775 35 H 6.800798 8.069975 8.397398 7.540827 6.166307 36 H 2.928282 4.248912 5.272154 5.287104 4.290825 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243783 9.035664 8.656316 7.381288 6.398779 42 H 11.916175 12.911440 12.736225 11.525492 10.406915 43 H 11.054665 12.213220 12.312800 11.263160 10.000811 44 H 7.088498 8.245589 8.554955 7.776880 6.541040 45 H 5.419285 6.517925 6.812213 6.091268 4.901687 46 H 6.433153 7.420166 7.299485 6.144451 4.914596 47 H 6.774086 7.930469 8.086529 7.124203 5.812732 48 H 7.825951 8.928226 8.927637 7.816057 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616412 5.599614 6.417000 7.179999 7.193847 33 H 3.148719 3.672855 4.081464 4.071345 3.593902 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335364 9.139798 10.509603 11.159107 10.518756 38 H 10.049403 10.624553 12.009662 12.843049 12.381082 39 H 8.133801 8.164819 9.447037 10.583127 10.566932 40 H 5.881168 6.106811 7.445582 8.456918 8.301541 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321368 3.651435 4.732410 5.437930 5.220944 47 H 4.003989 4.723035 5.635120 5.956181 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461387 0.000000 33 H 3.094390 4.161930 0.000000 34 H 4.431121 5.027110 4.973619 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850980 8.752866 8.539051 5.212960 5.205185 37 H 9.141994 8.404784 9.278325 5.630748 6.814901 38 H 11.035605 9.150776 10.906207 7.019720 8.938899 39 H 9.429010 7.387247 9.488382 5.010032 8.078561 40 H 7.113647 6.460540 7.566560 2.739833 5.624308 41 H 3.368901 5.262046 4.237073 3.170741 4.520415 42 H 3.389606 7.959811 4.838315 6.929723 6.060564 43 H 2.135761 7.983199 4.096215 6.552580 4.572748 44 H 2.806689 5.154059 2.676414 3.641912 2.556703 45 H 4.104507 4.599347 3.786179 2.555166 3.024891 46 H 4.246021 7.406214 6.245700 2.639172 3.062187 47 H 4.424281 8.587440 6.821976 3.870536 2.512196 48 H 3.062408 7.870327 5.725516 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305429 0.000000 38 H 4.707906 2.456627 0.000000 39 H 6.301676 4.959124 4.305557 0.000000 40 H 4.763507 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801411 10.082424 7.315676 5.415790 42 H 11.087559 12.242233 13.914583 11.558319 9.475480 43 H 9.723632 11.167239 13.133726 11.531794 9.223277 44 H 6.023657 7.103550 9.054908 8.290278 6.096544 45 H 4.826174 5.525951 7.338602 6.660605 4.587216 46 H 5.803038 6.868186 8.444835 6.372278 4.036944 47 H 5.371091 6.958216 8.858615 7.544188 5.157702 48 H 6.700423 8.105699 9.917321 8.081530 5.697115 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986482 4.529726 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490511 6.393071 6.056209 4.762102 4.404145 47 H 4.891496 6.870121 5.981904 4.903612 4.822736 48 H 3.550662 5.128923 4.541799 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561779338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000026 0.000006 -0.000011 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3519 3441. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 0.000000627 0.000000260 2 9 0.000000372 0.000001066 0.000000638 3 9 -0.000000312 0.000000447 -0.000000085 4 8 -0.000000108 -0.000000025 -0.000000009 5 7 0.000000628 -0.000000155 0.000000553 6 7 0.000000634 -0.000000540 0.000000111 7 7 0.000001097 -0.000000414 0.000000541 8 7 -0.000000134 0.000000021 -0.000000158 9 7 -0.000000433 -0.000002079 -0.000001118 10 6 0.000000855 -0.000000676 0.000000362 11 6 0.000000764 -0.000000213 0.000000482 12 6 0.000000476 0.000000246 0.000000381 13 6 0.000000014 0.000000352 0.000000128 14 6 -0.000000169 0.000000610 0.000000143 15 6 -0.000000592 0.000000839 -0.000000077 16 6 -0.000000240 0.000000407 0.000000127 17 6 -0.000000113 0.000000183 0.000000044 18 6 -0.000000125 -0.000000071 -0.000000232 19 6 -0.000000490 -0.000001655 -0.000001056 20 6 -0.000000191 -0.000000538 -0.000000394 21 6 -0.000000079 -0.000000734 -0.000000263 22 6 -0.000000130 -0.000001139 -0.000000543 23 6 -0.000000275 -0.000001363 -0.000000758 24 6 -0.000000435 -0.000001146 -0.000000678 25 6 -0.000000373 -0.000000737 -0.000000593 26 6 0.000000015 0.000000569 0.000000166 27 6 -0.000000210 0.000000413 0.000000108 28 6 -0.000000185 0.000000622 0.000000123 29 6 -0.000000036 0.000000975 0.000000330 30 6 0.000000080 0.000001135 0.000000620 31 6 0.000000154 0.000000911 0.000000493 32 1 0.000000930 -0.000001060 0.000000229 33 1 0.000000856 0.000000249 0.000000663 34 1 -0.000000126 -0.000000125 -0.000000187 35 1 -0.000000003 0.000000890 0.000000344 36 1 -0.000000053 0.000000163 0.000000056 37 1 0.000000050 -0.000000579 -0.000000177 38 1 -0.000000067 -0.000001264 -0.000000549 39 1 -0.000000600 -0.000001288 -0.000000944 40 1 -0.000000469 -0.000000592 -0.000000572 41 1 -0.000000286 0.000000134 -0.000000142 42 1 -0.000000066 0.000001140 0.000000383 43 1 0.000000243 0.000001419 0.000000718 44 1 0.000000594 0.000000430 0.000000629 45 1 0.000000487 0.000000023 0.000000311 46 1 -0.000000704 0.000000540 -0.000000280 47 1 -0.000000693 0.000001002 -0.000000101 48 1 -0.000000597 0.000000977 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000036 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= -7.23D-11 DEPred=-1.18D-11 R= 6.11D+00 Trust test= 6.11D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.56063819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 -0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D12 -3.10857 -0.00000 0.00000 0.00000 0.00000 -3.10857 D13 0.04390 0.00000 0.00000 0.00000 0.00000 0.04391 D14 -1.56028 -0.00000 0.00000 -0.00001 -0.00001 -1.56029 D15 2.57734 -0.00000 0.00000 -0.00001 -0.00001 2.57733 D16 0.53725 -0.00000 0.00000 -0.00001 -0.00001 0.53724 D17 1.54142 -0.00000 0.00000 -0.00001 -0.00001 1.54140 D18 -0.60414 -0.00000 0.00000 -0.00002 -0.00002 -0.60416 D19 -2.64423 -0.00000 0.00000 -0.00002 -0.00002 -2.64425 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D23 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D26 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01365 0.00000 0.00000 -0.00000 -0.00000 0.01365 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0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000025 0.000004 NO Predicted change in Energy=-1.101892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976748 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387429 9.359497 -0.035677 4 8 0 1.081006 8.426308 4.480074 5 7 0 1.111724 11.204390 5.090344 6 7 0 2.122923 10.931869 5.939927 7 7 0 2.690452 12.624070 4.552354 8 7 0 -0.489789 7.380852 6.490492 9 7 0 3.765626 4.212196 11.970149 10 6 0 3.042704 11.807987 5.577977 11 6 0 1.467079 12.210267 4.272044 12 6 0 -0.110323 10.433977 5.116347 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352950 8.342995 4.379186 15 6 0 -1.366354 7.119122 3.456260 16 6 0 -1.476127 7.894301 5.808610 17 6 0 -2.183975 7.277370 8.050631 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980446 4.692244 11.259922 20 6 0 0.122832 6.437035 8.679356 21 6 0 -0.115422 6.360069 10.059235 22 6 0 0.815443 5.786396 10.908632 23 6 0 2.015158 5.281932 10.387160 24 6 0 2.268669 5.359995 9.011459 25 6 0 1.328010 5.933033 8.170799 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300298 9.719486 0.666063 29 6 0 0.336646 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894627 10.438576 2.108513 32 1 0 4.000352 11.863012 6.078380 33 1 0 0.811865 12.606935 3.508985 34 1 0 0.897431 7.979331 5.329611 35 1 0 -2.211485 8.977557 4.142631 36 1 0 -2.733967 7.070044 8.957436 37 1 0 -1.029318 6.766682 10.479628 38 1 0 0.623702 5.733831 11.974871 39 1 0 3.197033 4.969368 8.608659 40 1 0 1.518847 5.987145 7.104864 41 1 0 1.958416 8.674984 2.423759 42 1 0 0.460284 10.822967 -0.974649 43 1 0 -1.568519 11.481844 0.371004 44 1 0 -0.941629 11.084355 4.839493 45 1 0 -0.251109 10.109708 6.148896 46 1 0 -0.485594 6.498870 3.638246 47 1 0 -2.260930 6.517508 3.635833 48 1 0 -1.365844 7.427490 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441520 3.878648 5.595279 2.844487 0.000000 6 N 5.931753 5.179142 6.184671 3.081331 1.348549 7 N 7.626901 5.318743 5.639086 4.496303 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375465 9 N 9.342771 12.683327 13.135219 9.003729 10.161972 10 C 7.212074 5.837244 6.159350 4.060714 2.081057 11 C 6.590540 4.011699 5.246941 3.809288 1.344500 12 C 4.083914 3.009919 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712535 3.806122 5.594979 2.957449 5.049803 16 C 1.734592 4.225109 7.157482 2.930352 4.262577 17 C 1.713029 6.334063 9.519525 4.972830 5.920001 18 C 2.540625 6.346889 8.769922 4.068077 5.337962 19 C 8.183119 11.567532 12.236236 7.969783 9.163179 20 C 3.979654 7.629976 9.466836 4.744394 6.048684 21 C 4.695207 8.722016 10.824421 6.068593 7.047213 22 C 6.069208 9.946458 11.619642 6.954568 7.955810 23 C 6.759193 10.210619 11.198243 6.756731 7.996747 24 C 6.292590 9.301278 9.892461 5.598774 7.132364 25 C 4.977817 7.982372 8.955962 4.460817 6.109270 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654683 28 C 7.588212 4.075509 1.343088 4.033247 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142839 30 C 6.922662 2.342237 3.607737 4.796067 4.704448 31 C 5.602350 1.352646 4.066185 3.684650 3.674675 32 H 7.999576 6.912355 6.800793 4.784150 3.123167 33 H 6.771565 3.403986 5.058941 4.300359 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241015 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244726 10.599357 6.036575 6.843724 37 H 4.419059 8.734803 11.356429 6.572859 7.302170 38 H 6.765842 10.809752 12.669232 7.976875 8.806922 39 H 7.118192 9.739808 9.728989 5.785605 7.456712 40 H 4.922037 7.360978 7.944465 3.609813 5.607467 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990265 6.111792 43 H 7.364439 2.554682 4.507690 5.765478 5.434414 44 H 4.146609 2.310725 6.150207 3.359381 2.072098 45 H 3.494412 3.840666 6.765621 2.719068 2.043568 46 H 4.204344 4.648683 5.471303 2.622580 5.177058 47 H 3.462161 4.386394 6.569941 3.940152 5.954600 48 H 4.608853 3.467869 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442872 6.431302 0.000000 9 N 9.176930 11.266734 7.627291 0.000000 10 C 1.320828 1.357194 5.736786 9.953819 0.000000 11 C 2.201424 1.321532 5.663399 11.336369 2.085638 12 C 2.431783 3.599852 3.369546 10.035344 3.470243 13 C 3.293510 4.409254 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044204 5.724076 15 C 5.734170 6.925572 3.169138 10.357304 6.776941 16 C 4.711393 6.427229 1.304398 8.888105 5.982471 17 C 6.029910 8.036491 2.305430 7.756008 7.345657 18 C 5.242468 7.366262 1.377543 6.858406 6.548451 19 C 8.244429 10.391796 6.482176 1.162487 9.106161 20 C 5.631018 7.867923 2.461142 5.389728 6.855022 21 C 6.548301 8.799794 3.730694 4.829853 7.728858 22 C 7.271411 9.522169 4.875026 3.508347 8.344826 23 C 7.191056 9.402552 5.085691 2.591201 8.171505 24 C 6.364066 8.533950 4.248321 3.508870 7.346055 25 C 5.531459 7.727831 2.867753 4.830974 6.646652 26 C 4.017569 4.363368 4.421439 11.335006 4.647099 27 C 4.389684 4.473324 5.177428 11.500558 4.769591 28 C 5.473594 5.047018 6.526683 12.813682 5.614687 29 C 6.165272 5.500886 7.201883 13.904809 6.287132 30 C 5.906978 5.407485 6.683473 13.777981 6.194171 31 C 4.901907 4.858141 5.358666 12.559364 5.423564 32 H 2.100222 2.150303 6.357748 9.659348 1.081906 33 H 3.230202 2.148954 6.155943 12.279562 3.145742 34 H 3.254504 5.039112 1.905309 8.155647 4.395735 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899887 8.926157 3.349440 7.712874 8.199925 37 H 6.920570 9.125692 4.072039 5.633696 8.125411 38 H 8.104801 10.336373 5.833605 3.491000 9.146977 39 H 6.620216 8.677828 4.888205 3.492308 7.481682 40 H 5.115885 7.206715 2.520812 5.645303 6.207715 41 H 4.181391 4.545556 4.920041 10.691867 4.576077 42 H 7.112496 6.226185 8.275211 14.906219 7.111685 43 H 6.703889 6.076776 7.445128 14.691530 6.962925 44 H 3.259706 3.955399 4.079937 10.964992 4.116298 45 H 2.521040 4.186136 2.760491 9.208789 3.749573 46 H 5.635032 6.959952 2.985501 9.629245 6.663195 47 H 6.634275 7.914941 3.468628 10.540145 7.738839 48 H 6.076775 6.932283 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883333 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479215 17 C 7.207037 4.782701 4.811568 3.912245 4.669239 18 C 6.669695 4.379744 4.263792 3.667443 4.342919 19 C 10.375037 8.959010 8.918543 8.913519 9.256433 20 C 7.386583 5.359565 5.275883 4.929713 5.473907 21 C 8.379780 6.405381 6.522731 6.142184 6.763156 22 C 9.259322 7.483824 7.588293 7.339740 7.878722 23 C 9.257260 7.670900 7.619828 7.537242 7.927627 24 C 8.368442 6.824719 6.587684 6.593358 6.867908 25 C 7.390758 5.626453 5.332551 5.231806 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724543 3.582690 2.532715 3.619720 3.661284 28 C 4.385762 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092991 30 C 4.351270 4.392920 3.848364 4.420314 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855834 3.585850 4.860541 5.904533 34 H 4.398155 2.662017 1.921868 2.469773 3.061720 35 H 4.898876 2.735719 2.167480 1.093485 2.153864 36 H 8.125490 5.740516 5.870851 4.948534 5.668838 37 H 8.625469 6.561889 6.816772 6.309111 7.040278 38 H 10.098963 8.346827 8.551143 8.270992 8.856980 39 H 8.615660 7.279890 6.927882 7.069098 7.210629 40 H 6.837748 5.136410 4.613932 4.607230 4.787283 41 H 4.019428 3.824103 2.724671 3.859930 3.813248 42 H 5.519604 6.130019 5.434767 6.172652 6.057064 43 H 4.996356 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299558 1.091388 2.176342 2.732618 4.175843 46 H 6.069159 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511145 2.170116 1.092910 48 H 5.863049 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280737 6.755625 27 C 4.868212 7.229870 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845924 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214727 7.958902 12.719309 9.088072 31 C 4.527935 6.853058 6.606901 11.479756 7.760382 32 H 6.768697 7.947565 7.061815 8.905532 7.158314 33 H 5.721198 7.616159 7.214118 11.288140 8.079305 34 H 2.422901 4.170343 3.155135 7.093128 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862920 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264538 9.746001 6.892770 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776848 8.662130 13.614708 9.866077 44 H 3.376584 5.133027 5.001299 9.872368 6.121699 45 H 2.554309 3.921060 3.532129 8.118772 4.475666 46 H 2.763849 4.791628 4.182426 8.565470 5.078070 47 H 2.689319 4.480374 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029853 9.069997 9.021703 7.912348 6.702385 27 C 8.693037 9.599571 9.351457 8.128486 7.044648 28 C 10.075795 10.982463 10.709932 9.465122 8.405894 29 C 10.838906 11.845224 11.698922 10.508759 9.368177 30 C 10.323014 11.429365 11.445986 10.350493 9.120785 31 C 8.969691 10.099961 10.178105 9.135047 7.873458 32 H 7.941611 8.390485 8.112780 7.341043 6.832589 33 H 9.098845 10.063526 10.119925 9.215077 8.157199 34 H 5.100708 5.995094 5.839869 4.721993 3.527758 35 H 6.800803 8.069979 8.397398 7.540823 6.166303 36 H 2.928276 4.248909 5.272157 5.287111 4.290833 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243793 9.035673 8.656314 7.381273 6.398763 42 H 11.916186 12.911450 12.736224 11.525479 10.406902 43 H 11.054678 12.213231 12.312800 11.263148 10.000799 44 H 7.088526 8.245612 8.554958 7.776864 6.541023 45 H 5.419314 6.517948 6.812215 6.091250 4.901666 46 H 6.433148 7.420164 7.299489 6.144463 4.914608 47 H 6.774075 7.930460 8.086532 7.124216 5.812746 48 H 7.825949 8.928225 8.927640 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616423 5.599630 6.417021 7.180021 7.193865 33 H 3.148703 3.672828 4.081437 4.071327 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024558 9.210675 37 H 8.335389 9.139820 10.509625 11.159130 10.518780 38 H 10.049420 10.624569 12.009678 12.843066 12.381099 39 H 8.133778 8.164795 9.447013 10.583104 10.566910 40 H 5.881140 6.106782 7.445555 8.456893 8.301517 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651430 4.732404 5.437925 5.220940 47 H 4.003988 4.723032 5.635117 5.956179 5.402027 48 H 2.662833 3.187475 3.923729 4.232046 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461400 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027101 4.973603 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850983 8.752860 8.539070 5.212962 5.205184 37 H 9.142019 8.404829 9.278382 5.630768 6.814911 38 H 11.035622 9.150804 10.906246 7.019734 8.938905 39 H 9.428988 7.387148 9.488316 5.010010 8.078555 40 H 7.113622 6.460445 7.566492 2.739796 5.624301 41 H 3.368901 5.262060 4.237043 3.170741 4.520414 42 H 3.389606 7.959836 4.838297 6.929723 6.060564 43 H 2.135761 7.983217 4.096215 6.552580 4.572749 44 H 2.806687 5.154058 2.676423 3.641913 2.556707 45 H 4.104505 4.599344 3.786183 2.555167 3.024886 46 H 4.246018 7.406212 6.245684 2.639174 3.062187 47 H 4.424281 8.587438 6.821970 3.870537 2.512197 48 H 3.062406 7.870333 5.725504 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305411 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305556 0.000000 40 H 4.763519 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801431 10.082439 7.315651 5.415759 42 H 11.087560 12.242256 13.914599 11.558296 9.475456 43 H 9.723635 11.167264 13.133743 11.531773 9.223254 44 H 6.023672 7.103599 9.054942 8.290247 6.096507 45 H 4.826184 5.526000 7.338636 6.660572 4.587172 46 H 5.803034 6.868178 8.444829 6.372294 4.036965 47 H 5.371082 6.958196 8.858601 7.544210 5.157730 48 H 6.700419 8.105694 9.917318 8.081540 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762104 4.404146 47 H 4.891493 6.870118 5.981904 4.903616 4.822735 48 H 3.550661 5.128920 4.541797 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563862630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000023 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2438 2226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2854 2395. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 0.000000615 0.000000232 2 9 0.000000265 0.000001099 0.000000677 3 9 -0.000000398 0.000000483 -0.000000022 4 8 -0.000000130 -0.000000005 -0.000000176 5 7 0.000000606 -0.000000078 0.000000213 6 7 0.000000802 -0.000000622 0.000000491 7 7 0.000000755 -0.000000554 0.000000495 8 7 -0.000000130 0.000000005 -0.000000094 9 7 -0.000000395 -0.000002095 -0.000001089 10 6 0.000000871 -0.000000693 0.000000201 11 6 0.000001008 0.000000146 0.000000568 12 6 0.000000415 0.000000068 0.000000382 13 6 0.000000090 0.000000287 0.000000222 14 6 -0.000000138 0.000000623 0.000000146 15 6 -0.000000554 0.000000777 -0.000000082 16 6 -0.000000205 0.000000477 -0.000000038 17 6 -0.000000009 0.000000202 -0.000000002 18 6 -0.000000239 -0.000000163 0.000000029 19 6 -0.000000557 -0.000001650 -0.000001111 20 6 -0.000000215 -0.000000513 -0.000000336 21 6 -0.000000072 -0.000000709 -0.000000379 22 6 -0.000000040 -0.000001130 -0.000000584 23 6 -0.000000303 -0.000001344 -0.000000690 24 6 -0.000000478 -0.000001165 -0.000000707 25 6 -0.000000374 -0.000000780 -0.000000537 26 6 0.000000011 0.000000552 0.000000297 27 6 -0.000000081 0.000000400 -0.000000031 28 6 -0.000000192 0.000000631 0.000000083 29 6 -0.000000042 0.000000968 0.000000405 30 6 0.000000188 0.000001126 0.000000452 31 6 0.000000112 0.000000969 0.000000428 32 1 0.000000906 -0.000001075 0.000000228 33 1 0.000000855 0.000000200 0.000000738 34 1 -0.000000193 -0.000000112 -0.000000133 35 1 -0.000000027 0.000000908 0.000000345 36 1 0.000000021 0.000000159 0.000000039 37 1 0.000000068 -0.000000520 -0.000000182 38 1 -0.000000044 -0.000001226 -0.000000550 39 1 -0.000000624 -0.000001328 -0.000000942 40 1 -0.000000508 -0.000000624 -0.000000610 41 1 -0.000000265 0.000000124 -0.000000126 42 1 -0.000000069 0.000001125 0.000000429 43 1 0.000000242 0.000001406 0.000000745 44 1 0.000000597 0.000000460 0.000000566 45 1 0.000000474 0.000000026 0.000000404 46 1 -0.000000711 0.000000541 -0.000000283 47 1 -0.000000715 0.000001003 -0.000000092 48 1 -0.000000597 0.000001006 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002095 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000051 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= 9.23D-11 DEPred=-1.10D-11 R=-8.38D+00 Trust test=-8.38D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-5.02604664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.145060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964497 7.976751 6.695596 2 9 0 -1.994332 10.815292 2.800159 3 9 0 2.387446 9.359516 -0.035668 4 8 0 1.081011 8.426307 4.480075 5 7 0 1.111712 11.204396 5.090344 6 7 0 2.122925 10.931875 5.939911 7 7 0 2.690415 12.624105 4.552358 8 7 0 -0.489787 7.380842 6.490489 9 7 0 3.765614 4.212174 11.970148 10 6 0 3.042690 11.808009 5.577964 11 6 0 1.467044 12.210292 4.272057 12 6 0 -0.110326 10.433970 5.116350 13 6 0 -0.055210 9.193687 4.184461 14 6 0 -1.352944 8.342986 4.379182 15 6 0 -1.366340 7.119113 3.456256 16 6 0 -1.476123 7.894293 5.808606 17 6 0 -2.183970 7.277376 8.050632 18 6 0 -0.864727 7.031732 7.769225 19 6 0 2.980437 4.692227 11.259921 20 6 0 0.122833 6.437033 8.679356 21 6 0 -0.115396 6.360122 10.059242 22 6 0 0.815467 5.786445 10.908639 23 6 0 2.015153 5.281920 10.387159 24 6 0 2.268638 5.359928 9.011451 25 6 0 1.327984 5.932971 8.170790 26 6 0 0.069231 9.646552 2.735067 27 6 0 1.185633 9.289132 1.978596 28 6 0 1.300310 9.719498 0.666069 29 6 0 0.336656 10.505366 0.054537 30 6 0 -0.781836 10.868903 0.796899 31 6 0 -0.894624 10.438572 2.108514 32 1 0 4.000344 11.863038 6.078355 33 1 0 0.811815 12.606965 3.509012 34 1 0 0.897436 7.979326 5.329611 35 1 0 -2.211481 8.977544 4.142624 36 1 0 -2.733960 7.070054 8.957439 37 1 0 -1.029268 6.766785 10.479639 38 1 0 0.623746 5.733924 11.974884 39 1 0 3.196981 4.969254 8.608645 40 1 0 1.518799 5.987042 7.104850 41 1 0 1.958428 8.674994 2.423765 42 1 0 0.460296 10.822978 -0.974643 43 1 0 -1.568515 11.481841 0.371004 44 1 0 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6.334056 9.519526 4.972827 5.919992 18 C 2.540625 6.346885 8.769923 4.068076 5.337962 19 C 8.183117 11.567533 12.236239 7.969786 9.163196 20 C 3.979654 7.629973 9.466837 4.744394 6.048689 21 C 4.695208 8.721996 10.824407 6.068576 7.047179 22 C 6.069209 9.946442 11.619630 6.954554 7.955785 23 C 6.759191 10.210619 11.198246 6.756732 7.996761 24 C 6.292587 9.301293 9.892480 5.598795 7.132416 25 C 4.977814 7.982388 8.955982 4.460840 6.109324 26 C 5.260944 2.372442 3.624015 2.357488 3.010146 27 C 6.418413 3.621645 2.346607 2.648171 3.654679 28 C 7.588211 4.075509 1.343088 4.033246 4.670621 29 C 7.835507 3.614969 2.350925 4.945901 5.142831 30 C 6.922657 2.342237 3.607737 4.796067 4.704440 31 C 5.602345 1.352646 4.066184 3.684650 3.674668 32 H 7.999576 6.912343 6.800760 4.784154 3.123166 33 H 6.771538 3.403972 5.058981 4.300387 2.134888 34 H 4.096395 4.775265 5.736834 0.977345 3.241024 35 H 2.843640 2.286193 6.225283 3.355329 4.111040 36 H 2.447689 7.244719 10.599358 6.036573 6.843713 37 H 4.419062 8.734767 11.356401 6.572827 7.302101 38 H 6.765844 10.809727 12.669210 7.976852 8.806876 39 H 7.118189 9.739836 9.729023 5.785640 7.456795 40 H 4.922030 7.361009 7.944502 3.609863 5.607561 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869204 4.502709 2.595631 5.990264 6.111783 43 H 7.364433 2.554682 4.507690 5.765478 5.434405 44 H 4.146585 2.310727 6.150210 3.359381 2.072097 45 H 3.494400 3.840671 6.765619 2.719066 2.043569 46 H 4.204352 4.648686 5.471312 2.622579 5.177062 47 H 3.462175 4.386394 6.569946 3.940150 5.954601 48 H 4.608861 3.467872 4.877596 3.358344 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442885 6.431317 0.000000 9 N 9.176958 11.266775 7.627290 0.000000 10 C 1.320828 1.357194 5.736803 9.953861 0.000000 11 C 2.201424 1.321532 5.663410 11.336398 2.085638 12 C 2.431784 3.599852 3.369545 10.035347 3.470243 13 C 3.293505 4.409260 2.965304 10.001554 4.286434 14 C 4.606505 5.891241 2.475555 10.044202 5.724078 15 C 5.734167 6.925579 3.169135 10.357297 6.776942 16 C 4.711400 6.427232 1.304397 8.888104 5.982478 17 C 6.029912 8.036483 2.305430 7.756005 7.345659 18 C 5.242477 7.366268 1.377543 6.858405 6.548463 19 C 8.244455 10.391833 6.482175 1.162487 9.106200 20 C 5.631033 7.867938 2.461142 5.389727 6.855041 21 C 6.548274 8.799763 3.730689 4.829853 7.728832 22 C 7.271392 9.522150 4.875022 3.508347 8.344811 23 C 7.191079 9.402583 5.085690 2.591201 8.171539 24 C 6.364132 8.534030 4.248324 3.508869 7.346138 25 C 5.531527 7.727907 2.867758 4.830973 6.646732 26 C 4.017554 4.363368 4.421440 11.335009 4.647087 27 C 4.389663 4.473328 5.177430 11.500561 4.769576 28 C 5.473570 5.047017 6.526685 12.813685 5.614666 29 C 6.165249 5.500876 7.201884 13.904812 6.287109 30 C 5.906960 5.407471 6.683474 13.777983 6.194151 31 C 4.901893 4.858131 5.358667 12.559366 5.423549 32 H 2.100222 2.150303 6.357767 9.659401 1.081906 33 H 3.230202 2.148954 6.155950 12.279586 3.145742 34 H 3.254509 5.039133 1.905310 8.155649 4.395749 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899889 8.926145 3.349440 7.712869 8.199925 37 H 6.920507 9.125617 4.072029 5.633697 8.125343 38 H 8.104759 10.336324 5.833600 3.491000 9.146933 39 H 6.620316 8.677950 4.888211 3.492307 7.481806 40 H 5.115997 7.206837 2.520821 5.645304 6.207841 41 H 4.181370 4.545568 4.920043 10.691871 4.576066 42 H 7.112472 6.226173 8.275212 14.906222 7.111659 43 H 6.703873 6.076757 7.445128 14.691532 6.962903 44 H 3.259709 3.955394 4.079931 10.964992 4.116297 45 H 2.521046 4.186136 2.760491 9.208788 3.749577 46 H 5.635029 6.959966 2.985496 9.629235 6.663199 47 H 6.634275 7.914947 3.468626 10.540137 7.738841 48 H 6.076767 6.932287 4.175759 11.318392 6.976618 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380064 1.552338 0.000000 14 C 4.787470 2.541600 1.563881 0.000000 15 C 5.883341 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965565 2.518981 1.503247 2.479215 17 C 7.207023 4.782687 4.811563 3.912246 4.669245 18 C 6.669694 4.379736 4.263789 3.667442 4.342920 19 C 10.375062 8.959012 8.918544 8.913518 9.256427 20 C 7.386590 5.359560 5.275881 4.929713 5.473905 21 C 8.379744 6.405345 6.522711 6.142178 6.763161 22 C 9.259297 7.483796 7.588277 7.339735 7.878724 23 C 9.257280 7.670901 7.619829 7.537240 7.927622 24 C 8.368506 6.824748 6.587702 6.593361 6.867896 25 C 7.390820 5.626485 5.332571 5.231810 5.558160 26 C 3.299846 2.514513 1.523586 2.534755 2.994817 27 C 3.724558 3.582690 2.532715 3.619721 3.661288 28 C 4.385773 4.722855 3.806966 4.766734 4.653834 29 C 4.687433 5.082011 4.350900 5.121835 5.092995 30 C 4.351265 4.392920 3.848365 4.420314 4.634086 31 C 3.660244 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211505 6.628397 7.627682 33 H 1.081162 2.855833 3.585864 4.860544 5.904546 34 H 4.398175 2.662018 1.921868 2.469772 3.061717 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125472 5.740501 5.870847 4.948535 5.668845 37 H 8.625393 6.561826 6.816737 6.309100 7.040288 38 H 10.098913 8.346783 8.551119 8.270985 8.856987 39 H 8.615760 7.279940 6.927914 7.069105 7.210611 40 H 6.837853 5.136473 4.613973 4.607239 4.787259 41 H 4.019449 3.824101 2.724671 3.859932 3.813252 42 H 5.519605 6.130019 5.434766 6.172653 6.057069 43 H 4.996346 5.073721 4.697679 5.095524 5.347247 44 H 2.718733 1.091196 2.188470 2.809999 4.220992 45 H 3.299556 1.091388 2.176343 2.732621 4.175844 46 H 6.069174 4.220269 2.783100 2.168432 1.092506 47 H 6.834500 4.706990 3.511145 2.170116 1.092910 48 H 5.863057 4.236842 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695922 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715869 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423367 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942216 3.762450 2.451143 2.423824 25 C 4.158089 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240604 5.749113 10.280739 6.755624 27 C 4.868213 7.229869 6.544556 10.511701 7.359633 28 C 6.122552 8.522671 7.897233 11.845926 8.739210 29 C 6.573673 8.983930 8.545517 12.897395 9.538582 30 C 5.869203 8.214723 7.958899 12.719310 9.088070 31 C 4.527934 6.853053 6.606898 11.479758 7.760380 32 H 6.768706 7.947572 7.061832 8.905581 7.158340 33 H 5.721194 7.616137 7.214113 11.288161 8.079307 34 H 2.422901 4.170342 3.155134 7.093130 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603773 2.939271 37 H 4.825919 2.737538 2.728298 4.581524 2.162659 38 H 6.862916 5.066090 4.646227 2.674003 3.406726 39 H 6.183362 5.881619 4.632053 2.674490 3.407309 40 H 3.779869 4.033605 2.685884 4.591029 2.151809 41 H 4.884955 7.125617 6.264540 9.746004 6.892771 42 H 7.638022 10.050821 9.622081 13.914804 10.608962 43 H 6.515102 8.776843 8.662127 13.614710 9.866075 44 H 3.376573 5.133005 5.001285 9.872367 6.121689 45 H 2.554307 3.921046 3.532119 8.118770 4.475659 46 H 2.763849 4.791634 4.182426 8.565461 5.078067 47 H 2.689321 4.480386 4.393037 9.430282 5.579062 48 H 3.434345 5.703688 5.399192 10.233742 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029835 9.069982 9.021704 7.912366 6.702405 27 C 8.693021 9.599558 9.351459 8.128505 7.044668 28 C 10.075779 10.982450 10.709934 9.465141 8.405913 29 C 10.838889 11.845210 11.698924 10.508777 9.368196 30 C 10.322996 11.429350 11.445987 10.350510 9.120802 31 C 8.969673 10.099946 10.178106 9.135064 7.873476 32 H 7.941590 8.390475 8.112823 7.341137 6.832678 33 H 9.098806 10.063497 10.119941 9.215134 8.157254 34 H 5.100692 5.995081 5.839870 4.722011 3.527781 35 H 6.800797 8.069974 8.397398 7.540828 6.166308 36 H 2.928285 4.248913 5.272153 5.287101 4.290823 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243779 9.035661 8.656317 7.381294 6.398785 42 H 11.916170 12.911436 12.736226 11.525497 10.406920 43 H 11.054660 12.213216 12.312800 11.263164 10.000816 44 H 7.088486 8.245580 8.554954 7.776887 6.541047 45 H 5.419274 6.517916 6.812212 6.091276 4.901696 46 H 6.433154 7.420166 7.299482 6.144445 4.914590 47 H 6.774091 7.930472 8.086527 7.124196 5.812725 48 H 7.825951 8.928225 8.927634 7.816053 6.534585 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616408 5.599608 6.416992 7.179991 7.193840 33 H 3.148724 3.672864 4.081473 4.071350 3.593903 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294802 8.306128 9.593837 10.024556 9.210671 37 H 8.335355 9.139789 10.509595 11.159098 10.518747 38 H 10.049396 10.624547 12.009655 12.843043 12.381075 39 H 8.133810 8.164828 9.447046 10.583136 10.566940 40 H 5.881179 6.106822 7.445593 8.456928 8.301550 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930178 4.986493 4.051489 45 H 3.459966 4.486533 5.711442 6.135411 5.431571 46 H 3.321369 3.651437 4.732412 5.437933 5.220946 47 H 4.003990 4.723036 5.635121 5.956182 5.402029 48 H 2.662835 3.187477 3.923732 4.232050 3.844455 31 32 33 34 35 31 C 0.000000 32 H 6.461382 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027113 4.973625 0.000000 35 H 2.829544 7.117576 4.765970 3.474297 0.000000 36 H 7.850978 8.752866 8.539043 5.212960 5.205185 37 H 9.141985 8.404765 9.278303 5.630740 6.814898 38 H 11.035598 9.150765 10.906192 7.019714 8.938897 39 H 9.429018 7.387288 9.488408 5.010041 8.078564 40 H 7.113656 6.460579 7.566588 2.739847 5.624311 41 H 3.368901 5.262041 4.237083 3.170741 4.520415 42 H 3.389606 7.959802 4.838320 6.929723 6.060564 43 H 2.135761 7.983192 4.096214 6.552580 4.572747 44 H 2.806690 5.154059 2.676411 3.641912 2.556702 45 H 4.104508 4.599348 3.786177 2.555165 3.024893 46 H 4.246023 7.406214 6.245706 2.639170 3.062188 47 H 4.424282 8.587440 6.821978 3.870535 2.512196 48 H 3.062409 7.870325 5.725519 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305437 0.000000 38 H 4.707909 2.456627 0.000000 39 H 6.301672 4.959124 4.305556 0.000000 40 H 4.763503 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801403 10.082417 7.315686 5.415802 42 H 11.087559 12.242224 13.914576 11.558328 9.475490 43 H 9.723630 11.167230 13.133719 11.531802 9.223285 44 H 6.023649 7.103530 9.054894 8.290291 6.096559 45 H 4.826168 5.525931 7.338588 6.660618 4.587233 46 H 5.803041 6.868189 8.444836 6.372269 4.036934 47 H 5.371095 6.958224 8.858620 7.544178 5.157689 48 H 6.700426 8.105701 9.917322 8.081524 5.697109 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986483 4.529727 0.000000 45 H 4.562570 7.194422 6.082960 1.772368 0.000000 46 H 3.490513 6.393074 6.056211 4.762101 4.404144 47 H 4.891497 6.870122 5.981905 4.903611 4.822737 48 H 3.550662 5.128925 4.541801 4.411930 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561473849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000031 0.000009 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3165 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2854 2395. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 0.000000635 0.000000259 2 9 0.000000394 0.000001061 0.000000629 3 9 -0.000000297 0.000000440 -0.000000095 4 8 -0.000000105 -0.000000028 0.000000016 5 7 0.000000647 -0.000000188 0.000000642 6 7 0.000000542 -0.000000492 -0.000000019 7 7 0.000001215 -0.000000344 0.000000533 8 7 -0.000000144 0.000000014 -0.000000146 9 7 -0.000000451 -0.000002068 -0.000001135 10 6 0.000000858 -0.000000702 0.000000416 11 6 0.000000664 -0.000000347 0.000000504 12 6 0.000000524 0.000000311 0.000000384 13 6 -0.000000009 0.000000390 0.000000115 14 6 -0.000000174 0.000000611 0.000000141 15 6 -0.000000601 0.000000847 -0.000000074 16 6 -0.000000235 0.000000373 0.000000186 17 6 -0.000000111 0.000000172 0.000000042 18 6 -0.000000082 -0.000000044 -0.000000302 19 6 -0.000000396 -0.000001707 -0.000000970 20 6 -0.000000199 -0.000000531 -0.000000429 21 6 -0.000000108 -0.000000728 -0.000000244 22 6 -0.000000191 -0.000001120 -0.000000519 23 6 -0.000000264 -0.000001368 -0.000000769 24 6 -0.000000435 -0.000001130 -0.000000738 25 6 -0.000000374 -0.000000725 -0.000000625 26 6 0.000000011 0.000000564 0.000000149 27 6 -0.000000229 0.000000411 0.000000134 28 6 -0.000000184 0.000000622 0.000000123 29 6 -0.000000035 0.000000976 0.000000318 30 6 0.000000064 0.000001135 0.000000648 31 6 0.000000153 0.000000903 0.000000503 32 1 0.000000952 -0.000001051 0.000000234 33 1 0.000000853 0.000000269 0.000000637 34 1 -0.000000107 -0.000000140 -0.000000188 35 1 0.000000000 0.000000889 0.000000341 36 1 -0.000000068 0.000000164 0.000000065 37 1 0.000000046 -0.000000591 -0.000000178 38 1 -0.000000078 -0.000001271 -0.000000536 39 1 -0.000000588 -0.000001280 -0.000000950 40 1 -0.000000466 -0.000000583 -0.000000554 41 1 -0.000000288 0.000000134 -0.000000144 42 1 -0.000000066 0.000001142 0.000000376 43 1 0.000000243 0.000001420 0.000000715 44 1 0.000000597 0.000000420 0.000000641 45 1 0.000000490 0.000000023 0.000000278 46 1 -0.000000702 0.000000540 -0.000000279 47 1 -0.000000690 0.000001000 -0.000000103 48 1 -0.000000597 0.000000973 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000055 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= -8.73D-11 DEPred=-2.15D-11 R= 4.07D+00 Trust test= 4.07D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-5.98190387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000038 0.000004 NO Predicted change in Energy=-2.568794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976747 6.695598 2 9 0 -1.994332 10.815303 2.800161 3 9 0 2.387428 9.359495 -0.035677 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111725 11.204389 5.090345 6 7 0 2.122922 10.931868 5.939931 7 7 0 2.690456 12.624065 4.552355 8 7 0 -0.489790 7.380853 6.490492 9 7 0 3.765628 4.212200 11.970148 10 6 0 3.042705 11.807984 5.577981 11 6 0 1.467083 12.210263 4.272043 12 6 0 -0.110323 10.433977 5.116346 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342996 4.379187 15 6 0 -1.366356 7.119123 3.456260 16 6 0 -1.476127 7.894301 5.808611 17 6 0 -2.183976 7.277369 8.050631 18 6 0 -0.864731 7.031733 7.769226 19 6 0 2.980447 4.692247 11.259921 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115424 6.360065 10.059235 22 6 0 0.815442 5.786393 10.908631 23 6 0 2.015159 5.281933 10.387159 24 6 0 2.268671 5.360001 9.011459 25 6 0 1.328013 5.933038 8.170799 26 6 0 0.069224 9.646552 2.735065 27 6 0 1.185622 9.289124 1.978591 28 6 0 1.300297 9.719485 0.666063 29 6 0 0.336646 10.505357 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000352 11.863008 6.078386 33 1 0 0.811872 12.606931 3.508981 34 1 0 0.897431 7.979331 5.329611 35 1 0 -2.211485 8.977558 4.142632 36 1 0 -2.733967 7.070043 8.957436 37 1 0 -1.029322 6.766673 10.479627 38 1 0 0.623699 5.733824 11.974869 39 1 0 3.197038 4.969378 8.608660 40 1 0 1.518851 5.987154 7.104865 41 1 0 1.958415 8.674983 2.423759 42 1 0 0.460283 10.822966 -0.974649 43 1 0 -1.568519 11.481844 0.371003 44 1 0 -0.941628 11.084357 4.839492 45 1 0 -0.251110 10.109709 6.148895 46 1 0 -0.485596 6.498871 3.638246 47 1 0 -2.260931 6.517509 3.635833 48 1 0 -1.365845 7.427491 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441520 3.878649 5.595280 2.844486 0.000000 6 N 5.931751 5.179143 6.184675 3.081331 1.348549 7 N 7.626901 5.318745 5.639085 4.496300 2.190276 8 N 2.553697 5.260954 7.401641 2.757200 4.375464 9 N 9.342771 12.683326 13.135217 9.003728 10.161968 10 C 7.212073 5.837246 6.159354 4.060713 2.081057 11 C 6.590542 4.011702 5.246939 3.809284 1.344500 12 C 4.083915 3.009919 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712534 3.806121 5.594978 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972829 5.920001 18 C 2.540625 6.346889 8.769921 4.068076 5.337961 19 C 8.183119 11.567531 12.236234 7.969782 9.163176 20 C 3.979654 7.629976 9.466835 4.744393 6.048683 21 C 4.695207 8.722017 10.824421 6.068594 7.047215 22 C 6.069208 9.946459 11.619642 6.954568 7.955810 23 C 6.759193 10.210619 11.198241 6.756730 7.996744 24 C 6.292591 9.301276 9.892458 5.598772 7.132358 25 C 4.977817 7.982370 8.955960 4.460814 6.109265 26 C 5.260948 2.372442 3.624015 2.357488 3.010151 27 C 6.418414 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033247 4.670629 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674676 32 H 7.999574 6.912357 6.800799 4.784150 3.123167 33 H 6.771568 3.403988 5.058934 4.300355 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241013 35 H 2.843642 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036575 6.843724 37 H 4.419059 8.734806 11.356431 6.572861 7.302175 38 H 6.765841 10.809754 12.669233 7.976876 8.806925 39 H 7.118193 9.739805 9.728985 5.785601 7.456703 40 H 4.922037 7.360975 7.944461 3.609808 5.607458 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990265 6.111793 43 H 7.364440 2.554682 4.507690 5.765478 5.434416 44 H 4.146612 2.310725 6.150206 3.359381 2.072098 45 H 3.494412 3.840665 6.765622 2.719068 2.043568 46 H 4.204344 4.648683 5.471302 2.622581 5.177057 47 H 3.462160 4.386394 6.569940 3.940152 5.954599 48 H 4.608852 3.467869 4.877592 3.358349 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442870 6.431300 0.000000 9 N 9.176925 11.266726 7.627291 0.000000 10 C 1.320828 1.357194 5.736783 9.953811 0.000000 11 C 2.201424 1.321533 5.663398 11.336364 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293510 4.409253 2.965303 10.001551 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724075 15 C 5.734170 6.925571 3.169138 10.357304 6.776941 16 C 4.711392 6.427228 1.304398 8.888105 5.982470 17 C 6.029908 8.036490 2.305430 7.756008 7.345655 18 C 5.242465 7.366260 1.377543 6.858406 6.548448 19 C 8.244424 10.391789 6.482176 1.162487 9.106154 20 C 5.631015 7.867920 2.461142 5.389728 6.855018 21 C 6.548301 8.799795 3.730694 4.829853 7.728857 22 C 7.271410 9.522168 4.875027 3.508347 8.344824 23 C 7.191051 9.402546 5.085691 2.591201 8.171498 24 C 6.364058 8.533940 4.248321 3.508869 7.346045 25 C 5.531452 7.727822 2.867753 4.830974 6.646643 26 C 4.017571 4.363368 4.421439 11.335005 4.647101 27 C 4.389687 4.473323 5.177427 11.500556 4.769593 28 C 5.473597 5.047018 6.526683 12.813680 5.614691 29 C 6.165275 5.500887 7.201882 13.904807 6.287136 30 C 5.906981 5.407487 6.683473 13.777980 6.194174 31 C 4.901909 4.858143 5.358666 12.559363 5.423567 32 H 2.100222 2.150303 6.357745 9.659339 1.081906 33 H 3.230202 2.148954 6.155942 12.279557 3.145742 34 H 3.254504 5.039109 1.905309 8.155646 4.395733 35 H 5.082981 6.123228 3.320565 10.940957 6.138245 36 H 6.899885 8.926157 3.349440 7.712875 8.199923 37 H 6.920573 9.125697 4.072040 5.633696 8.125414 38 H 8.104802 10.336374 5.833606 3.491000 9.146977 39 H 6.620206 8.677814 4.888204 3.492308 7.481668 40 H 5.115875 7.206702 2.520811 5.645303 6.207702 41 H 4.181394 4.545554 4.920040 10.691866 4.576079 42 H 7.112499 6.226187 8.275211 14.906217 7.111689 43 H 6.703892 6.076779 7.445128 14.691528 6.962928 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521039 4.186136 2.760492 9.208788 3.749573 46 H 5.635032 6.959950 2.985501 9.629245 6.663194 47 H 6.634275 7.914940 3.468628 10.540145 7.738838 48 H 6.076777 6.932282 4.175762 11.318401 6.976624 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883331 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479215 17 C 7.207038 4.782702 4.811568 3.912245 4.669239 18 C 6.669694 4.379745 4.263792 3.667443 4.342919 19 C 10.375032 8.959009 8.918542 8.913519 9.256434 20 C 7.386581 5.359565 5.275883 4.929713 5.473907 21 C 8.379782 6.405383 6.522732 6.142185 6.763156 22 C 9.259322 7.483826 7.588293 7.339740 7.878721 23 C 9.257256 7.670900 7.619828 7.537241 7.927628 24 C 8.368435 6.824716 6.587682 6.593357 6.867909 25 C 7.390751 5.626450 5.332549 5.231805 5.558174 26 C 3.299837 2.514513 1.523586 2.534754 2.994814 27 C 3.724540 3.582691 2.532715 3.619720 3.661284 28 C 4.385760 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351271 4.392920 3.848364 4.420314 4.634082 31 C 3.660249 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628394 7.627682 33 H 1.081162 2.855835 3.585848 4.860540 5.904531 34 H 4.398152 2.662018 1.921868 2.469773 3.061721 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125491 5.740517 5.870852 4.948534 5.668837 37 H 8.625474 6.561894 6.816775 6.309112 7.040277 38 H 10.098965 8.346830 8.551145 8.270993 8.856979 39 H 8.615649 7.279885 6.927879 7.069097 7.210630 40 H 6.837737 5.136405 4.613928 4.607229 4.787284 41 H 4.019424 3.824103 2.724671 3.859929 3.813247 42 H 5.519603 6.130019 5.434766 6.172652 6.057063 43 H 4.996357 5.073721 4.697679 5.095525 5.347243 44 H 2.718741 1.091196 2.188471 2.810005 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069156 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706991 3.511144 2.170117 1.092910 48 H 5.863048 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755625 27 C 4.868212 7.229870 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845922 8.739208 29 C 6.573673 8.983932 8.545518 12.897391 9.538582 30 C 5.869204 8.214728 7.958902 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479755 7.760382 32 H 6.768695 7.947562 7.061812 8.905522 7.158309 33 H 5.721198 7.616161 7.214119 11.288136 8.079304 34 H 2.422901 4.170343 3.155134 7.093127 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779865 4.033615 2.685886 4.591028 2.151809 41 H 4.884953 7.125616 6.264538 9.745999 6.892769 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776849 8.662130 13.614707 9.866077 44 H 3.376586 5.133030 5.001301 9.872368 6.121701 45 H 2.554309 3.921061 3.532129 8.118771 4.475667 46 H 2.763849 4.791628 4.182425 8.565470 5.078070 47 H 2.689319 4.480374 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233750 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029854 9.069997 9.021702 7.912346 6.702383 27 C 8.693038 9.599571 9.351456 8.128483 7.044645 28 C 10.075795 10.982463 10.709931 9.465120 8.405892 29 C 10.838907 11.845224 11.698921 10.508757 9.368175 30 C 10.323015 11.429365 11.445986 10.350491 9.120783 31 C 8.969693 10.099962 10.178105 9.135045 7.873456 32 H 7.941609 8.390481 8.112772 7.341031 6.832579 33 H 9.098848 10.063527 10.119922 9.215070 8.157193 34 H 5.100709 5.995095 5.839868 4.721990 3.527756 35 H 6.800804 8.069980 8.397398 7.540823 6.166302 36 H 2.928275 4.248909 5.272158 5.287112 4.290835 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243794 9.035673 8.656312 7.381271 6.398760 42 H 11.916187 12.911451 12.736223 11.525477 10.406900 43 H 11.054679 12.213232 12.312799 11.263147 10.000798 44 H 7.088530 8.245615 8.554959 7.776862 6.541021 45 H 5.419317 6.517951 6.812216 6.091248 4.901664 46 H 6.433148 7.420163 7.299490 6.144464 4.914609 47 H 6.774074 7.930460 8.086532 7.124218 5.812748 48 H 7.825948 8.928224 8.927641 7.816065 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616425 5.599634 6.417026 7.180026 7.193869 33 H 3.148700 3.672823 4.081432 4.071323 3.593893 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294806 8.306129 9.593837 10.024558 9.210675 37 H 8.335391 9.139822 10.509627 11.159132 10.518783 38 H 10.049421 10.624570 12.009679 12.843067 12.381101 39 H 8.133774 8.164791 9.447009 10.583100 10.566907 40 H 5.881136 6.106778 7.445552 8.456889 8.301513 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991592 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732403 5.437924 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461403 0.000000 33 H 3.094384 4.161931 0.000000 34 H 4.431121 5.027100 4.973600 0.000000 35 H 2.829545 7.117576 4.765978 3.474297 0.000000 36 H 7.850983 8.752857 8.539073 5.212962 5.205184 37 H 9.142022 8.404830 9.278389 5.630770 6.814912 38 H 11.035624 9.150803 10.906249 7.019735 8.938905 39 H 9.428985 7.387133 9.488306 5.010006 8.078554 40 H 7.113619 6.460431 7.566482 2.739792 5.624300 41 H 3.368901 5.262063 4.237037 3.170741 4.520414 42 H 3.389606 7.959841 4.838294 6.929723 6.060565 43 H 2.135761 7.983221 4.096216 6.552580 4.572749 44 H 2.806687 5.154058 2.676425 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024885 46 H 4.246018 7.406212 6.245680 2.639174 3.062187 47 H 4.424281 8.587438 6.821969 3.870537 2.512197 48 H 3.062406 7.870334 5.725502 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305410 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301687 4.959123 4.305556 0.000000 40 H 4.763521 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801433 10.082439 7.315647 5.415754 42 H 11.087560 12.242258 13.914600 11.558292 9.475452 43 H 9.723636 11.167266 13.133745 11.531770 9.223251 44 H 6.023675 7.103605 9.054946 8.290243 6.096503 45 H 4.826184 5.526006 7.338640 6.660568 4.587167 46 H 5.803034 6.868177 8.444828 6.372295 4.036968 47 H 5.371082 6.958194 8.858599 7.544212 5.157733 48 H 6.700418 8.105694 9.917318 8.081541 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986478 4.529722 0.000000 45 H 4.562574 7.194422 6.082956 1.772368 0.000000 46 H 3.490505 6.393065 6.056205 4.762104 4.404146 47 H 4.891492 6.870118 5.981904 4.903617 4.822734 48 H 3.550661 5.128920 4.541796 4.411932 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564792054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000033 -0.000010 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 120. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3045 2474. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 0.000000640 0.000000192 2 9 0.000000264 0.000001103 0.000000668 3 9 -0.000000388 0.000000482 -0.000000038 4 8 -0.000000186 0.000000011 -0.000000186 5 7 0.000000777 -0.000000017 0.000000181 6 7 0.000000733 -0.000000571 0.000000471 7 7 0.000000702 -0.000000450 0.000000340 8 7 -0.000000282 0.000000044 -0.000000055 9 7 -0.000000441 -0.000002066 -0.000001131 10 6 0.000000848 -0.000000882 0.000000343 11 6 0.000000892 0.000000103 0.000000617 12 6 0.000000440 0.000000052 0.000000401 13 6 0.000000122 0.000000296 0.000000189 14 6 -0.000000146 0.000000642 0.000000143 15 6 -0.000000533 0.000000760 -0.000000093 16 6 -0.000000003 0.000000430 -0.000000007 17 6 0.000000029 0.000000187 0.000000046 18 6 -0.000000153 -0.000000172 -0.000000076 19 6 -0.000000380 -0.000001767 -0.000000950 20 6 -0.000000235 -0.000000513 -0.000000304 21 6 -0.000000053 -0.000000714 -0.000000432 22 6 -0.000000103 -0.000001101 -0.000000577 23 6 -0.000000406 -0.000001279 -0.000000755 24 6 -0.000000490 -0.000001142 -0.000000810 25 6 -0.000000397 -0.000000777 -0.000000513 26 6 0.000000025 0.000000554 0.000000283 27 6 -0.000000145 0.000000422 0.000000012 28 6 -0.000000165 0.000000595 0.000000127 29 6 -0.000000052 0.000000989 0.000000372 30 6 0.000000153 0.000001139 0.000000465 31 6 0.000000177 0.000000917 0.000000473 32 1 0.000000940 -0.000001054 0.000000230 33 1 0.000000891 0.000000192 0.000000759 34 1 -0.000000196 -0.000000098 -0.000000141 35 1 -0.000000031 0.000000899 0.000000349 36 1 0.000000014 0.000000150 0.000000063 37 1 0.000000061 -0.000000528 -0.000000180 38 1 -0.000000036 -0.000001247 -0.000000537 39 1 -0.000000599 -0.000001327 -0.000000927 40 1 -0.000000507 -0.000000615 -0.000000598 41 1 -0.000000263 0.000000130 -0.000000142 42 1 -0.000000065 0.000001125 0.000000418 43 1 0.000000240 0.000001411 0.000000739 44 1 0.000000606 0.000000455 0.000000561 45 1 0.000000471 0.000000042 0.000000396 46 1 -0.000000728 0.000000547 -0.000000289 47 1 -0.000000726 0.000000997 -0.000000091 48 1 -0.000000599 0.000001004 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000044 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 6.05D-11 DEPred=-2.57D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.17260820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791266D-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 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91704 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 -0.00000 0.00000 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2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.248304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976751 6.695597 2 9 0 -1.994332 10.815295 2.800160 3 9 0 2.387440 9.359509 -0.035671 4 8 0 1.081010 8.426308 4.480075 5 7 0 1.111716 11.204395 5.090343 6 7 0 2.122925 10.931875 5.939915 7 7 0 2.690426 12.624096 4.552355 8 7 0 -0.489787 7.380846 6.490490 9 7 0 3.765616 4.212178 11.970148 10 6 0 3.042695 11.808004 5.577965 11 6 0 1.467054 12.210286 4.272052 12 6 0 -0.110325 10.433973 5.116349 13 6 0 -0.055211 9.193689 4.184461 14 6 0 -1.352945 8.342989 4.379184 15 6 0 -1.366344 7.119116 3.456258 16 6 0 -1.476123 7.894296 5.808608 17 6 0 -2.183971 7.277375 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980438 4.692230 11.259922 20 6 0 0.122833 6.437033 8.679356 21 6 0 -0.115406 6.360103 10.059240 22 6 0 0.815458 5.786426 10.908637 23 6 0 2.015154 5.281922 10.387160 24 6 0 2.268648 5.359950 9.011454 25 6 0 1.327993 5.932992 8.170794 26 6 0 0.069229 9.646552 2.735067 27 6 0 1.185630 9.289129 1.978594 28 6 0 1.300306 9.719493 0.666067 29 6 0 0.336653 10.505362 0.054535 30 6 0 -0.781838 10.868902 0.796898 31 6 0 -0.894625 10.438573 2.108514 32 1 0 4.000347 11.863032 6.078360 33 1 0 0.811829 12.606956 3.509003 34 1 0 0.897435 7.979328 5.329611 35 1 0 -2.211481 8.977549 4.142627 36 1 0 -2.733962 7.070051 8.957439 37 1 0 -1.029286 6.766748 10.479635 38 1 0 0.623730 5.733890 11.974879 39 1 0 3.196998 4.969292 8.608651 40 1 0 1.518816 5.987078 7.104856 41 1 0 1.958424 8.674991 2.423763 42 1 0 0.460291 10.822973 -0.974645 43 1 0 -1.568517 11.481841 0.371004 44 1 0 -0.941635 11.084346 4.839498 45 1 0 -0.251106 10.109703 6.148898 46 1 0 -0.485583 6.498866 3.638248 47 1 0 -2.260919 6.517500 3.635829 48 1 0 -1.365831 7.427483 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916603 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441512 3.878643 5.595275 2.844493 0.000000 6 N 5.931753 5.179137 6.184653 3.081329 1.348549 7 N 7.626891 5.318731 5.639088 4.496317 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375472 9 N 9.342769 12.683329 13.135223 9.003733 10.161988 10 C 7.212071 5.837235 6.159335 4.060720 2.081057 11 C 6.590527 4.011690 5.246953 3.809303 1.344500 12 C 4.083904 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712540 3.806123 5.594982 2.957447 5.049804 16 C 1.734592 4.225107 7.157483 2.930352 4.262578 17 C 1.713029 6.334058 9.519526 4.972828 5.919996 18 C 2.540625 6.346886 8.769923 4.068076 5.337963 19 C 8.183118 11.567534 12.236240 7.969786 9.163194 20 C 3.979654 7.629974 9.466837 4.744394 6.048690 21 C 4.695208 8.722003 10.824412 6.068583 7.047193 22 C 6.069209 9.946448 11.619635 6.954560 7.955796 23 C 6.759192 10.210620 11.198246 6.756733 7.996759 24 C 6.292588 9.301288 9.892475 5.598789 7.132401 25 C 4.977815 7.982383 8.955976 4.460833 6.109308 26 C 5.260945 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033246 4.670623 29 C 7.835508 3.614969 2.350925 4.945901 5.142833 30 C 6.922658 2.342237 3.607737 4.796067 4.704442 31 C 5.602346 1.352646 4.066185 3.684650 3.674669 32 H 7.999577 6.912346 6.800770 4.784153 3.123166 33 H 6.771546 3.403975 5.058970 4.300379 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241022 35 H 2.843640 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244721 10.599358 6.036574 6.843717 37 H 4.419061 8.734780 11.356412 6.572838 7.302127 38 H 6.765843 10.809736 12.669219 7.976861 8.806895 39 H 7.118190 9.739827 9.729013 5.785629 7.456769 40 H 4.922033 7.360998 7.944490 3.609846 5.607530 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869204 4.502709 2.595631 5.990264 6.111786 43 H 7.364435 2.554682 4.507690 5.765478 5.434407 44 H 4.146592 2.310726 6.150209 3.359381 2.072097 45 H 3.494404 3.840669 6.765620 2.719066 2.043569 46 H 4.204350 4.648686 5.471309 2.622579 5.177061 47 H 3.462170 4.386394 6.569944 3.940151 5.954601 48 H 4.608858 3.467872 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442882 6.431313 0.000000 9 N 9.176953 11.266768 7.627291 0.000000 10 C 1.320828 1.357194 5.736799 9.953853 0.000000 11 C 2.201424 1.321532 5.663407 11.336393 2.085638 12 C 2.431784 3.599851 3.369546 10.035348 3.470243 13 C 3.293506 4.409258 2.965304 10.001555 4.286434 14 C 4.606505 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925577 3.169135 10.357298 6.776942 16 C 4.711398 6.427232 1.304397 8.888104 5.982476 17 C 6.029913 8.036486 2.305430 7.756006 7.345660 18 C 5.242476 7.366268 1.377543 6.858405 6.548461 19 C 8.244451 10.391827 6.482176 1.162487 9.106193 20 C 5.631031 7.867936 2.461142 5.389728 6.855038 21 C 6.548287 8.799777 3.730691 4.829853 7.728845 22 C 7.271403 9.522161 4.875024 3.508347 8.344821 23 C 7.191076 9.402577 5.085690 2.591201 8.171533 24 C 6.364113 8.534007 4.248323 3.508869 7.346115 25 C 5.531507 7.727884 2.867756 4.830973 6.646708 26 C 4.017558 4.363367 4.421440 11.335009 4.647090 27 C 4.389669 4.473327 5.177429 11.500562 4.769580 28 C 5.473577 5.047017 6.526685 12.813685 5.614672 29 C 6.165256 5.500878 7.201883 13.904812 6.287116 30 C 5.906965 5.407474 6.683474 13.777984 6.194156 31 C 4.901897 4.858133 5.358667 12.559366 5.423553 32 H 2.100222 2.150303 6.357763 9.659391 1.081906 33 H 3.230202 2.148954 6.155948 12.279582 3.145742 34 H 3.254509 5.039128 1.905310 8.155649 4.395745 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899890 8.926150 3.349440 7.712870 8.199927 37 H 6.920533 9.125647 4.072033 5.633697 8.125371 38 H 8.104778 10.336346 5.833602 3.491000 9.146954 39 H 6.620285 8.677913 4.888209 3.492308 7.481768 40 H 5.115961 7.206798 2.520818 5.645304 6.207801 41 H 4.181377 4.545565 4.920043 10.691871 4.576069 42 H 7.112479 6.226176 8.275212 14.906222 7.111667 43 H 6.703877 6.076761 7.445128 14.691532 6.962909 44 H 3.259708 3.955395 4.079933 10.964993 4.116297 45 H 2.521044 4.186136 2.760491 9.208790 3.749575 46 H 5.635030 6.959962 2.985498 9.629237 6.663198 47 H 6.634275 7.914945 3.468626 10.540138 7.738840 48 H 6.076770 6.932285 4.175760 11.318394 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965566 2.518982 1.503247 2.479215 17 C 7.207028 4.782691 4.811565 3.912246 4.669243 18 C 6.669696 4.379739 4.263791 3.667442 4.342919 19 C 10.375058 8.959013 8.918545 8.913518 9.256428 20 C 7.386590 5.359562 5.275882 4.929713 5.473905 21 C 8.379759 6.405358 6.522719 6.142180 6.763159 22 C 9.259309 7.483807 7.588283 7.339737 7.878722 23 C 9.257277 7.670902 7.619830 7.537241 7.927623 24 C 8.368488 6.824739 6.587696 6.593360 6.867899 25 C 7.390801 5.626475 5.332565 5.231809 5.558164 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724554 3.582690 2.532715 3.619721 3.661287 28 C 4.385770 4.722856 3.806966 4.766733 4.653832 29 C 4.687432 5.082012 4.350900 5.121835 5.092994 30 C 4.351266 4.392920 3.848365 4.420314 4.634085 31 C 3.660244 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585860 4.860543 5.904542 34 H 4.398170 2.662018 1.921868 2.469772 3.061718 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125478 5.740506 5.870848 4.948534 5.668842 37 H 8.625422 6.561849 6.816750 6.309104 7.040284 38 H 10.098933 8.346799 8.551128 8.270987 8.856983 39 H 8.615729 7.279924 6.927904 7.069102 7.210616 40 H 6.837819 5.136452 4.613959 4.607235 4.787267 41 H 4.019443 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434766 6.172652 6.057067 43 H 4.996348 5.073721 4.697679 5.095524 5.347246 44 H 2.718735 1.091196 2.188471 2.810000 4.220992 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069169 4.220269 2.783100 2.168432 1.092506 47 H 6.834499 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715869 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541159 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280739 6.755625 27 C 4.868213 7.229869 6.544557 10.511701 7.359633 28 C 6.122551 8.522671 7.897233 11.845927 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869203 8.214724 7.958900 12.719311 9.088071 31 C 4.527934 6.853055 6.606899 11.479758 7.760381 32 H 6.768704 7.947572 7.061829 8.905572 7.158335 33 H 5.721195 7.616144 7.214115 11.288158 8.079308 34 H 2.422901 4.170342 3.155135 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825922 2.737534 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881621 4.632053 2.674490 3.407309 40 H 3.779868 4.033608 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264540 9.746004 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776845 8.662128 13.614710 9.866076 44 H 3.376576 5.133011 5.001289 9.872368 6.121693 45 H 2.554308 3.921051 3.532123 8.118772 4.475662 46 H 2.763849 4.791632 4.182425 8.565463 5.078068 47 H 2.689320 4.480381 4.393035 9.430283 5.579060 48 H 3.434345 5.703686 5.399192 10.233744 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029842 9.069988 9.021704 7.912360 6.702398 27 C 8.693027 9.599563 9.351460 8.128499 7.044662 28 C 10.075785 10.982456 10.709934 9.465136 8.405908 29 C 10.838895 11.845216 11.698924 10.508772 9.368190 30 C 10.323003 11.429356 11.445988 10.350505 9.120797 31 C 8.969680 10.099951 10.178106 9.135059 7.873470 32 H 7.941603 8.390485 8.112815 7.341111 6.832652 33 H 9.098821 10.063509 10.119939 9.215118 8.157237 34 H 5.100698 5.995087 5.839871 4.722006 3.527774 35 H 6.800799 8.069976 8.397398 7.540827 6.166306 36 H 2.928281 4.248911 5.272154 5.287104 4.290826 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243785 9.035666 8.656317 7.381288 6.398778 42 H 11.916176 12.911442 12.736226 11.525492 10.406915 43 H 11.054666 12.213222 12.312801 11.263160 10.000810 44 H 7.088500 8.245591 8.554956 7.776879 6.541039 45 H 5.419289 6.517928 6.812214 6.091268 4.901686 46 H 6.433151 7.420164 7.299483 6.144451 4.914595 47 H 6.774084 7.930466 8.086527 7.124202 5.812731 48 H 7.825950 8.928224 8.927636 7.816056 6.534588 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616412 5.599615 6.417001 7.179999 7.193846 33 H 3.148718 3.672853 4.081463 4.071343 3.593900 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335367 9.139800 10.509606 11.159110 10.518759 38 H 10.049405 10.624556 12.009664 12.843052 12.381084 39 H 8.133799 8.164818 9.447036 10.583126 10.566931 40 H 5.881166 6.106809 7.445581 8.456916 8.301539 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930177 4.986493 4.051489 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321368 3.651435 4.732410 5.437930 5.220944 47 H 4.003989 4.723035 5.635119 5.956181 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461386 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027111 4.973619 0.000000 35 H 2.829544 7.117576 4.765971 3.474297 0.000000 36 H 7.850979 8.752867 8.539051 5.212961 5.205185 37 H 9.141997 8.404793 9.278332 5.630750 6.814903 38 H 11.035607 9.150786 10.906213 7.019722 8.938900 39 H 9.429008 7.387246 9.488380 5.010031 8.078561 40 H 7.113645 6.460537 7.566557 2.739830 5.624308 41 H 3.368901 5.262047 4.237072 3.170741 4.520414 42 H 3.389606 7.959811 4.838313 6.929723 6.060563 43 H 2.135761 7.983198 4.096213 6.552579 4.572747 44 H 2.806689 5.154059 2.676415 3.641912 2.556703 45 H 4.104507 4.599347 3.786179 2.555166 3.024892 46 H 4.246021 7.406214 6.245699 2.639171 3.062187 47 H 4.424282 8.587440 6.821975 3.870535 2.512196 48 H 3.062408 7.870327 5.725514 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305427 0.000000 38 H 4.707905 2.456626 0.000000 39 H 6.301677 4.959124 4.305556 0.000000 40 H 4.763509 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801413 10.082426 7.315675 5.415788 42 H 11.087559 12.242236 13.914585 11.558318 9.475478 43 H 9.723631 11.167242 13.133728 11.531793 9.223275 44 H 6.023656 7.103554 9.054911 8.290277 6.096541 45 H 4.826174 5.525956 7.338606 6.660603 4.587212 46 H 5.803038 6.868184 8.444832 6.372277 4.036944 47 H 5.371091 6.958213 8.858612 7.544187 5.157702 48 H 6.700423 8.105698 9.917320 8.081529 5.697114 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986482 4.529726 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490511 6.393072 6.056209 4.762102 4.404145 47 H 4.891495 6.870120 5.981905 4.903612 4.822736 48 H 3.550661 5.128923 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561653316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000021 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2445 581. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 969. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2854 2395. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000024 0.000000616 0.000000284 2 9 0.000000349 0.000001077 0.000000646 3 9 -0.000000324 0.000000452 -0.000000073 4 8 -0.000000075 -0.000000039 -0.000000039 5 7 0.000000515 -0.000000293 0.000000596 6 7 0.000000618 -0.000000482 0.000000061 7 7 0.000001235 -0.000000439 0.000000648 8 7 -0.000000141 0.000000021 -0.000000204 9 7 -0.000000471 -0.000002050 -0.000001155 10 6 0.000000877 -0.000000593 0.000000278 11 6 0.000000808 -0.000000224 0.000000537 12 6 0.000000479 0.000000273 0.000000389 13 6 -0.000000021 0.000000372 0.000000140 14 6 -0.000000176 0.000000635 0.000000141 15 6 -0.000000590 0.000000832 -0.000000065 16 6 -0.000000173 0.000000368 0.000000135 17 6 -0.000000148 0.000000175 0.000000044 18 6 -0.000000152 -0.000000041 -0.000000211 19 6 -0.000000360 -0.000001742 -0.000000935 20 6 -0.000000185 -0.000000549 -0.000000373 21 6 -0.000000125 -0.000000716 -0.000000285 22 6 -0.000000194 -0.000001118 -0.000000520 23 6 -0.000000285 -0.000001356 -0.000000764 24 6 -0.000000420 -0.000001140 -0.000000761 25 6 -0.000000388 -0.000000719 -0.000000624 26 6 -0.000000004 0.000000566 0.000000199 27 6 -0.000000167 0.000000400 0.000000073 28 6 -0.000000198 0.000000633 0.000000109 29 6 -0.000000039 0.000000969 0.000000353 30 6 0.000000114 0.000001127 0.000000584 31 6 0.000000134 0.000000931 0.000000468 32 1 0.000000898 -0.000001061 0.000000210 33 1 0.000000808 0.000000268 0.000000611 34 1 -0.000000118 -0.000000150 -0.000000155 35 1 -0.000000011 0.000000894 0.000000339 36 1 -0.000000028 0.000000171 0.000000036 37 1 0.000000067 -0.000000580 -0.000000178 38 1 -0.000000063 -0.000001265 -0.000000526 39 1 -0.000000584 -0.000001295 -0.000000943 40 1 -0.000000473 -0.000000589 -0.000000569 41 1 -0.000000274 0.000000126 -0.000000138 42 1 -0.000000068 0.000001135 0.000000396 43 1 0.000000244 0.000001415 0.000000727 44 1 0.000000592 0.000000439 0.000000614 45 1 0.000000487 0.000000013 0.000000313 46 1 -0.000000700 0.000000538 -0.000000277 47 1 -0.000000695 0.000001007 -0.000000098 48 1 -0.000000597 0.000000988 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000042 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= -3.27D-11 DEPred=-1.25D-11 R= 2.62D+00 Trust test= 2.62D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.95940484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.204570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976747 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387428 9.359495 -0.035677 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111724 11.204389 5.090345 6 7 0 2.122922 10.931869 5.939930 7 7 0 2.690456 12.624066 4.552355 8 7 0 -0.489790 7.380853 6.490492 9 7 0 3.765628 4.212199 11.970148 10 6 0 3.042705 11.807984 5.577980 11 6 0 1.467082 12.210264 4.272043 12 6 0 -0.110323 10.433977 5.116346 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342996 4.379187 15 6 0 -1.366356 7.119123 3.456260 16 6 0 -1.476127 7.894301 5.808611 17 6 0 -2.183976 7.277369 8.050631 18 6 0 -0.864731 7.031733 7.769226 19 6 0 2.980447 4.692247 11.259921 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115424 6.360065 10.059235 22 6 0 0.815442 5.786393 10.908631 23 6 0 2.015159 5.281933 10.387159 24 6 0 2.268671 5.360001 9.011459 25 6 0 1.328012 5.933038 8.170799 26 6 0 0.069224 9.646552 2.735065 27 6 0 1.185622 9.289124 1.978591 28 6 0 1.300298 9.719485 0.666063 29 6 0 0.336646 10.505357 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000352 11.863009 6.078384 33 1 0 0.811870 12.606931 3.508982 34 1 0 0.897431 7.979331 5.329612 35 1 0 -2.211485 8.977558 4.142632 36 1 0 -2.733967 7.070043 8.957436 37 1 0 -1.029322 6.766674 10.479627 38 1 0 0.623699 5.733825 11.974870 39 1 0 3.197037 4.969378 8.608660 40 1 0 1.518850 5.987153 7.104865 41 1 0 1.958415 8.674983 2.423759 42 1 0 0.460284 10.822966 -0.974649 43 1 0 -1.568519 11.481844 0.371003 44 1 0 -0.941628 11.084356 4.839492 45 1 0 -0.251110 10.109709 6.148895 46 1 0 -0.485596 6.498871 3.638246 47 1 0 -2.260931 6.517509 3.635833 48 1 0 -1.365845 7.427491 2.407927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916611 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441521 3.878649 5.595279 2.844487 0.000000 6 N 5.931752 5.179143 6.184675 3.081331 1.348549 7 N 7.626902 5.318745 5.639085 4.496301 2.190276 8 N 2.553697 5.260954 7.401641 2.757200 4.375464 9 N 9.342771 12.683327 13.135217 9.003728 10.161969 10 C 7.212074 5.837246 6.159353 4.060713 2.081057 11 C 6.590542 4.011701 5.246939 3.809285 1.344500 12 C 4.083915 3.009919 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712534 3.806121 5.594978 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972830 5.920002 18 C 2.540625 6.346889 8.769921 4.068076 5.337962 19 C 8.183119 11.567532 12.236234 7.969782 9.163176 20 C 3.979654 7.629976 9.466835 4.744393 6.048683 21 C 4.695207 8.722017 10.824421 6.068594 7.047215 22 C 6.069208 9.946459 11.619642 6.954568 7.955810 23 C 6.759193 10.210619 11.198241 6.756730 7.996744 24 C 6.292591 9.301276 9.892458 5.598772 7.132359 25 C 4.977817 7.982370 8.955960 4.460814 6.109265 26 C 5.260949 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033246 4.670629 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674676 32 H 7.999575 6.912357 6.800797 4.784150 3.123167 33 H 6.771568 3.403988 5.058936 4.300356 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241014 35 H 2.843642 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036575 6.843724 37 H 4.419059 8.734806 11.356431 6.572861 7.302175 38 H 6.765842 10.809754 12.669232 7.976876 8.806925 39 H 7.118193 9.739806 9.728985 5.785601 7.456704 40 H 4.922037 7.360975 7.944461 3.609808 5.607458 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869207 4.502709 2.595631 5.990264 6.111793 43 H 7.364440 2.554682 4.507690 5.765478 5.434416 44 H 4.146612 2.310725 6.150206 3.359381 2.072098 45 H 3.494413 3.840665 6.765622 2.719068 2.043568 46 H 4.204344 4.648683 5.471302 2.622581 5.177057 47 H 3.462160 4.386394 6.569940 3.940152 5.954600 48 H 4.608852 3.467868 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442870 6.431300 0.000000 9 N 9.176926 11.266728 7.627291 0.000000 10 C 1.320828 1.357194 5.736784 9.953812 0.000000 11 C 2.201424 1.321532 5.663398 11.336365 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293510 4.409253 2.965303 10.001551 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724075 15 C 5.734170 6.925571 3.169138 10.357304 6.776941 16 C 4.711392 6.427228 1.304398 8.888105 5.982470 17 C 6.029908 8.036491 2.305430 7.756008 7.345656 18 C 5.242466 7.366260 1.377543 6.858406 6.548449 19 C 8.244425 10.391790 6.482176 1.162487 9.106155 20 C 5.631016 7.867920 2.461142 5.389728 6.855018 21 C 6.548301 8.799795 3.730694 4.829853 7.728858 22 C 7.271411 9.522169 4.875027 3.508347 8.344825 23 C 7.191052 9.402547 5.085691 2.591201 8.171499 24 C 6.364059 8.533941 4.248321 3.508869 7.346047 25 C 5.531453 7.727823 2.867753 4.830974 6.646644 26 C 4.017571 4.363368 4.421439 11.335005 4.647100 27 C 4.389687 4.473323 5.177428 11.500556 4.769593 28 C 5.473597 5.047018 6.526683 12.813680 5.614690 29 C 6.165275 5.500887 7.201882 13.904807 6.287135 30 C 5.906980 5.407487 6.683473 13.777980 6.194174 31 C 4.901908 4.858143 5.358666 12.559363 5.423566 32 H 2.100222 2.150303 6.357745 9.659341 1.081906 33 H 3.230202 2.148954 6.155942 12.279558 3.145742 34 H 3.254504 5.039110 1.905309 8.155646 4.395734 35 H 5.082981 6.123228 3.320565 10.940957 6.138245 36 H 6.899885 8.926157 3.349440 7.712875 8.199924 37 H 6.920573 9.125697 4.072040 5.633696 8.125414 38 H 8.104802 10.336374 5.833606 3.491000 9.146978 39 H 6.620207 8.677816 4.888204 3.492308 7.481670 40 H 5.115876 7.206703 2.520811 5.645303 6.207704 41 H 4.181394 4.545554 4.920040 10.691866 4.576078 42 H 7.112499 6.226187 8.275211 14.906217 7.111688 43 H 6.703891 6.076778 7.445128 14.691529 6.962928 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208789 3.749573 46 H 5.635032 6.959950 2.985502 9.629245 6.663194 47 H 6.634275 7.914940 3.468628 10.540146 7.738838 48 H 6.076776 6.932282 4.175762 11.318401 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883331 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479215 17 C 7.207038 4.782702 4.811568 3.912245 4.669239 18 C 6.669694 4.379745 4.263792 3.667443 4.342919 19 C 10.375032 8.959009 8.918542 8.913519 9.256434 20 C 7.386581 5.359565 5.275883 4.929713 5.473907 21 C 8.379782 6.405383 6.522732 6.142185 6.763156 22 C 9.259323 7.483826 7.588293 7.339741 7.878721 23 C 9.257257 7.670900 7.619828 7.537241 7.927628 24 C 8.368436 6.824717 6.587682 6.593357 6.867909 25 C 7.390751 5.626451 5.332549 5.231805 5.558174 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724541 3.582691 2.532715 3.619720 3.661284 28 C 4.385760 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351271 4.392920 3.848364 4.420314 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628394 7.627682 33 H 1.081162 2.855835 3.585849 4.860541 5.904531 34 H 4.398153 2.662018 1.921868 2.469773 3.061721 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125491 5.740517 5.870852 4.948534 5.668837 37 H 8.625474 6.561894 6.816775 6.309112 7.040277 38 H 10.098965 8.346830 8.551145 8.270993 8.856980 39 H 8.615650 7.279886 6.927879 7.069097 7.210630 40 H 6.837738 5.136405 4.613928 4.607229 4.787284 41 H 4.019425 3.824103 2.724671 3.859930 3.813247 42 H 5.519603 6.130019 5.434766 6.172652 6.057063 43 H 4.996357 5.073721 4.697679 5.095525 5.347243 44 H 2.718741 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069157 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755625 27 C 4.868212 7.229870 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845922 8.739208 29 C 6.573673 8.983932 8.545518 12.897391 9.538582 30 C 5.869205 8.214728 7.958902 12.719308 9.088071 31 C 4.527935 6.853059 6.606901 11.479755 7.760382 32 H 6.768696 7.947563 7.061812 8.905524 7.158310 33 H 5.721198 7.616161 7.214119 11.288137 8.079304 34 H 2.422901 4.170343 3.155134 7.093127 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779865 4.033615 2.685885 4.591028 2.151809 41 H 4.884953 7.125616 6.264538 9.745999 6.892769 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776849 8.662130 13.614708 9.866077 44 H 3.376586 5.133030 5.001301 9.872368 6.121700 45 H 2.554309 3.921061 3.532130 8.118772 4.475667 46 H 2.763849 4.791628 4.182426 8.565471 5.078071 47 H 2.689319 4.480374 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233750 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029854 9.069997 9.021702 7.912346 6.702383 27 C 8.693038 9.599571 9.351456 8.128483 7.044645 28 C 10.075795 10.982463 10.709931 9.465120 8.405892 29 C 10.838907 11.845224 11.698921 10.508757 9.368175 30 C 10.323015 11.429365 11.445986 10.350491 9.120783 31 C 8.969693 10.099962 10.178105 9.135046 7.873456 32 H 7.941610 8.390482 8.112773 7.341033 6.832580 33 H 9.098848 10.063527 10.119923 9.215071 8.157193 34 H 5.100709 5.995094 5.839868 4.721991 3.527756 35 H 6.800804 8.069980 8.397398 7.540823 6.166302 36 H 2.928276 4.248909 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243794 9.035673 8.656312 7.381271 6.398760 42 H 11.916187 12.911451 12.736223 11.525477 10.406900 43 H 11.054679 12.213232 12.312799 11.263147 10.000798 44 H 7.088530 8.245615 8.554959 7.776862 6.541021 45 H 5.419317 6.517951 6.812216 6.091248 4.901664 46 H 6.433148 7.420164 7.299490 6.144464 4.914609 47 H 6.774074 7.930460 8.086532 7.124218 5.812748 48 H 7.825948 8.928225 8.927641 7.816065 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616425 5.599633 6.417025 7.180025 7.193868 33 H 3.148701 3.672824 4.081433 4.071324 3.593893 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294806 8.306129 9.593837 10.024558 9.210675 37 H 8.335391 9.139822 10.509627 11.159132 10.518783 38 H 10.049421 10.624570 12.009679 12.843067 12.381101 39 H 8.133775 8.164791 9.447009 10.583100 10.566907 40 H 5.881136 6.106778 7.445552 8.456889 8.301514 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991592 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732403 5.437924 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461402 0.000000 33 H 3.094384 4.161930 0.000000 34 H 4.431121 5.027100 4.973600 0.000000 35 H 2.829545 7.117576 4.765978 3.474297 0.000000 36 H 7.850983 8.752858 8.539073 5.212962 5.205185 37 H 9.142022 8.404831 9.278388 5.630770 6.814912 38 H 11.035624 9.150804 10.906249 7.019735 8.938905 39 H 9.428985 7.387135 9.488307 5.010007 8.078554 40 H 7.113619 6.460433 7.566483 2.739792 5.624300 41 H 3.368901 5.262062 4.237038 3.170741 4.520414 42 H 3.389606 7.959840 4.838294 6.929723 6.060565 43 H 2.135761 7.983220 4.096216 6.552580 4.572749 44 H 2.806687 5.154058 2.676425 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024885 46 H 4.246017 7.406212 6.245681 2.639175 3.062187 47 H 4.424280 8.587438 6.821969 3.870537 2.512197 48 H 3.062405 7.870333 5.725502 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305410 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301687 4.959123 4.305556 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801433 10.082439 7.315647 5.415754 42 H 11.087560 12.242258 13.914600 11.558292 9.475452 43 H 9.723636 11.167266 13.133745 11.531770 9.223251 44 H 6.023675 7.103604 9.054946 8.290244 6.096503 45 H 4.826185 5.526005 7.338640 6.660568 4.587167 46 H 5.803034 6.868177 8.444829 6.372296 4.036968 47 H 5.371082 6.958194 8.858599 7.544212 5.157733 48 H 6.700418 8.105694 9.917318 8.081541 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986478 4.529722 0.000000 45 H 4.562574 7.194422 6.082956 1.772368 0.000000 46 H 3.490505 6.393065 6.056205 4.762104 4.404146 47 H 4.891492 6.870118 5.981903 4.903616 4.822735 48 H 3.550661 5.128919 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564506768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000020 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2568. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2568. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 0.000000649 0.000000198 2 9 0.000000290 0.000001091 0.000000662 3 9 -0.000000369 0.000000475 -0.000000051 4 8 -0.000000181 0.000000011 -0.000000152 5 7 0.000000813 0.000000008 0.000000234 6 7 0.000000715 -0.000000604 0.000000427 7 7 0.000000717 -0.000000449 0.000000358 8 7 -0.000000270 0.000000050 -0.000000057 9 7 -0.000000435 -0.000002072 -0.000001124 10 6 0.000000843 -0.000000863 0.000000363 11 6 0.000000834 0.000000066 0.000000560 12 6 0.000000438 0.000000092 0.000000401 13 6 0.000000104 0.000000291 0.000000173 14 6 -0.000000144 0.000000640 0.000000141 15 6 -0.000000546 0.000000768 -0.000000095 16 6 -0.000000009 0.000000414 0.000000036 17 6 0.000000019 0.000000189 0.000000031 18 6 -0.000000135 -0.000000166 -0.000000122 19 6 -0.000000399 -0.000001748 -0.000000968 20 6 -0.000000230 -0.000000513 -0.000000322 21 6 -0.000000057 -0.000000717 -0.000000403 22 6 -0.000000106 -0.000001106 -0.000000569 23 6 -0.000000393 -0.000001288 -0.000000763 24 6 -0.000000482 -0.000001143 -0.000000792 25 6 -0.000000385 -0.000000776 -0.000000527 26 6 0.000000018 0.000000565 0.000000256 27 6 -0.000000164 0.000000423 0.000000039 28 6 -0.000000161 0.000000594 0.000000138 29 6 -0.000000055 0.000000993 0.000000358 30 6 0.000000136 0.000001140 0.000000498 31 6 0.000000185 0.000000905 0.000000487 32 1 0.000000960 -0.000001057 0.000000245 33 1 0.000000897 0.000000193 0.000000759 34 1 -0.000000190 -0.000000095 -0.000000155 35 1 -0.000000027 0.000000898 0.000000348 36 1 -0.000000002 0.000000151 0.000000073 37 1 0.000000056 -0.000000533 -0.000000178 38 1 -0.000000040 -0.000001247 -0.000000540 39 1 -0.000000604 -0.000001323 -0.000000929 40 1 -0.000000503 -0.000000615 -0.000000589 41 1 -0.000000271 0.000000134 -0.000000146 42 1 -0.000000065 0.000001129 0.000000406 43 1 0.000000238 0.000001413 0.000000735 44 1 0.000000606 0.000000445 0.000000572 45 1 0.000000479 0.000000043 0.000000378 46 1 -0.000000725 0.000000547 -0.000000287 47 1 -0.000000720 0.000000997 -0.000000094 48 1 -0.000000599 0.000000997 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000038 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= 8.19D-12 DEPred=-1.20D-11 R=-6.80D-01 Trust test=-6.80D-01 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.22197355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 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0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000022 0.000004 NO Predicted change in Energy=-8.567483D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976751 6.695598 2 9 0 -1.994332 10.815296 2.800160 3 9 0 2.387438 9.359506 -0.035672 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111717 11.204395 5.090343 6 7 0 2.122925 10.931874 5.939916 7 7 0 2.690430 12.624092 4.552354 8 7 0 -0.489787 7.380847 6.490491 9 7 0 3.765617 4.212180 11.970149 10 6 0 3.042697 11.808002 5.577966 11 6 0 1.467058 12.210283 4.272050 12 6 0 -0.110324 10.433973 5.116348 13 6 0 -0.055211 9.193690 4.184461 14 6 0 -1.352946 8.342990 4.379185 15 6 0 -1.366346 7.119117 3.456259 16 6 0 -1.476123 7.894297 5.808609 17 6 0 -2.183972 7.277374 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980439 4.692232 11.259922 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115409 6.360096 10.059239 22 6 0 0.815455 5.786420 10.908636 23 6 0 2.015154 5.281923 10.387160 24 6 0 2.268652 5.359958 9.011456 25 6 0 1.327996 5.932999 8.170795 26 6 0 0.069229 9.646552 2.735066 27 6 0 1.185629 9.289129 1.978594 28 6 0 1.300305 9.719492 0.666066 29 6 0 0.336651 10.505362 0.054534 30 6 0 -0.781839 10.868902 0.796898 31 6 0 -0.894625 10.438573 2.108514 32 1 0 4.000348 11.863029 6.078362 33 1 0 0.811834 12.606953 3.509000 34 1 0 0.897435 7.979329 5.329612 35 1 0 -2.211482 8.977550 4.142628 36 1 0 -2.733963 7.070050 8.957438 37 1 0 -1.029292 6.766736 10.479634 38 1 0 0.623724 5.733878 11.974878 39 1 0 3.197005 4.969306 8.608653 40 1 0 1.518822 5.987090 7.104858 41 1 0 1.958423 8.674990 2.423762 42 1 0 0.460290 10.822972 -0.974646 43 1 0 -1.568517 11.481841 0.371004 44 1 0 -0.941634 11.084347 4.839497 45 1 0 -0.251106 10.109704 6.148898 46 1 0 -0.485585 6.498866 3.638248 47 1 0 -2.260921 6.517501 3.635830 48 1 0 -1.365833 7.427484 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441513 3.878644 5.595276 2.844492 0.000000 6 N 5.931753 5.179138 6.184656 3.081329 1.348549 7 N 7.626893 5.318733 5.639087 4.496315 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375471 9 N 9.342770 12.683329 13.135223 9.003732 10.161986 10 C 7.212072 5.837236 6.159337 4.060719 2.081057 11 C 6.590529 4.011691 5.246951 3.809301 1.344500 12 C 4.083906 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842909 15 C 3.712539 3.806123 5.594982 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972829 5.919997 18 C 2.540625 6.346886 8.769923 4.068077 5.337964 19 C 8.183118 11.567534 12.236239 7.969786 9.163192 20 C 3.979654 7.629975 9.466837 4.744395 6.048689 21 C 4.695208 8.722006 10.824414 6.068585 7.047198 22 C 6.069209 9.946450 11.619637 6.954562 7.955800 23 C 6.759192 10.210620 11.198246 6.756733 7.996758 24 C 6.292589 9.301287 9.892473 5.598786 7.132395 25 C 4.977815 7.982381 8.955974 4.460830 6.109302 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033246 4.670624 29 C 7.835508 3.614969 2.350925 4.945901 5.142834 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602347 1.352646 4.066185 3.684650 3.674670 32 H 7.999577 6.912347 6.800773 4.784152 3.123166 33 H 6.771549 3.403977 5.058966 4.300376 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241021 35 H 2.843640 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036574 6.843719 37 H 4.419060 8.734784 11.356415 6.572843 7.302136 38 H 6.765843 10.809740 12.669222 7.976864 8.806901 39 H 7.118190 9.739823 9.729009 5.785625 7.456759 40 H 4.922033 7.360994 7.944485 3.609840 5.607519 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111787 43 H 7.364435 2.554682 4.507690 5.765478 5.434409 44 H 4.146595 2.310726 6.150209 3.359381 2.072097 45 H 3.494406 3.840669 6.765620 2.719066 2.043569 46 H 4.204349 4.648685 5.471308 2.622579 5.177060 47 H 3.462169 4.386394 6.569944 3.940151 5.954600 48 H 4.608857 3.467871 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442881 6.431312 0.000000 9 N 9.176951 11.266764 7.627291 0.000000 10 C 1.320828 1.357194 5.736797 9.953849 0.000000 11 C 2.201424 1.321532 5.663406 11.336390 2.085638 12 C 2.431784 3.599851 3.369546 10.035348 3.470243 13 C 3.293507 4.409257 2.965304 10.001555 4.286434 14 C 4.606505 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169136 10.357299 6.776942 16 C 4.711398 6.427231 1.304397 8.888105 5.982475 17 C 6.029913 8.036487 2.305430 7.756006 7.345660 18 C 5.242475 7.366267 1.377543 6.858405 6.548460 19 C 8.244448 10.391823 6.482176 1.162487 9.106189 20 C 5.631030 7.867935 2.461142 5.389728 6.855036 21 C 6.548291 8.799782 3.730691 4.829853 7.728849 22 C 7.271407 9.522164 4.875024 3.508347 8.344824 23 C 7.191073 9.402574 5.085690 2.591201 8.171529 24 C 6.364105 8.533998 4.248323 3.508869 7.346105 25 C 5.531499 7.727876 2.867756 4.830973 6.646699 26 C 4.017560 4.363367 4.421440 11.335009 4.647091 27 C 4.389672 4.473326 5.177429 11.500561 4.769581 28 C 5.473579 5.047017 6.526684 12.813685 5.614674 29 C 6.165258 5.500879 7.201883 13.904812 6.287118 30 C 5.906967 5.407475 6.683474 13.777984 6.194158 31 C 4.901898 4.858134 5.358667 12.559366 5.423554 32 H 2.100222 2.150303 6.357761 9.659386 1.081906 33 H 3.230202 2.148954 6.155947 12.279580 3.145742 34 H 3.254508 5.039125 1.905310 8.155649 4.395744 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899890 8.926152 3.349440 7.712871 8.199927 37 H 6.920541 9.125656 4.072034 5.633697 8.125380 38 H 8.104784 10.336353 5.833602 3.491000 9.146961 39 H 6.620273 8.677899 4.888208 3.492308 7.481753 40 H 5.115947 7.206784 2.520817 5.645304 6.207785 41 H 4.181379 4.545563 4.920043 10.691871 4.576070 42 H 7.112481 6.226177 8.275212 14.906222 7.111669 43 H 6.703879 6.076763 7.445128 14.691532 6.962911 44 H 3.259708 3.955395 4.079934 10.964994 4.116297 45 H 2.521044 4.186136 2.760491 9.208790 3.749575 46 H 5.635030 6.959960 2.985498 9.629238 6.663197 47 H 6.634275 7.914944 3.468626 10.540139 7.738840 48 H 6.076771 6.932285 4.175760 11.318395 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207030 4.782693 4.811566 3.912246 4.669242 18 C 6.669696 4.379740 4.263791 3.667442 4.342919 19 C 10.375055 8.959013 8.918545 8.913519 9.256429 20 C 7.386589 5.359563 5.275883 4.929713 5.473905 21 C 8.379764 6.405363 6.522721 6.142181 6.763158 22 C 9.259313 7.483810 7.588285 7.339738 7.878722 23 C 9.257275 7.670902 7.619830 7.537241 7.927624 24 C 8.368481 6.824736 6.587694 6.593359 6.867901 25 C 7.390794 5.626471 5.332562 5.231808 5.558166 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724552 3.582690 2.532715 3.619721 3.661286 28 C 4.385769 4.722856 3.806966 4.766733 4.653832 29 C 4.687431 5.082012 4.350900 5.121834 5.092993 30 C 4.351266 4.392920 3.848365 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585859 4.860542 5.904540 34 H 4.398167 2.662018 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125480 5.740508 5.870849 4.948534 5.668841 37 H 8.625431 6.561857 6.816754 6.309105 7.040282 38 H 10.098940 8.346805 8.551131 8.270988 8.856983 39 H 8.615717 7.279918 6.927900 7.069102 7.210619 40 H 6.837807 5.136444 4.613954 4.607234 4.787270 41 H 4.019441 3.824102 2.724671 3.859931 3.813250 42 H 5.519604 6.130019 5.434766 6.172652 6.057066 43 H 4.996349 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810000 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715869 1.402410 22 C 5.975346 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749115 10.280739 6.755625 27 C 4.868213 7.229869 6.544557 10.511701 7.359633 28 C 6.122551 8.522672 7.897233 11.845927 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869204 8.214725 7.958900 12.719311 9.088071 31 C 4.527934 6.853055 6.606900 11.479758 7.760381 32 H 6.768703 7.947572 7.061828 8.905567 7.158333 33 H 5.721195 7.616146 7.214116 11.288156 8.079308 34 H 2.422901 4.170343 3.155135 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825922 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881622 4.632053 2.674491 3.407309 40 H 3.779867 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264540 9.746004 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776845 8.662128 13.614710 9.866077 44 H 3.376577 5.133014 5.001291 9.872369 6.121694 45 H 2.554308 3.921053 3.532124 8.118772 4.475663 46 H 2.763849 4.791631 4.182425 8.565464 5.078068 47 H 2.689320 4.480380 4.393034 9.430283 5.579060 48 H 3.434345 5.703685 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029844 9.069990 9.021705 7.912358 6.702396 27 C 8.693030 9.599565 9.351460 8.128497 7.044660 28 C 10.075787 10.982457 10.709934 9.465134 8.405905 29 C 10.838898 11.845218 11.698924 10.508770 9.368188 30 C 10.323005 11.429358 11.445988 10.350503 9.120795 31 C 8.969682 10.099954 10.178106 9.135057 7.873468 32 H 7.941607 8.390487 8.112810 7.341100 6.832642 33 H 9.098826 10.063513 10.119937 9.215111 8.157231 34 H 5.100701 5.995088 5.839871 4.722004 3.527771 35 H 6.800800 8.069977 8.397398 7.540826 6.166306 36 H 2.928280 4.248911 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243787 9.035668 8.656317 7.381286 6.398776 42 H 11.916179 12.911444 12.736226 11.525490 10.406913 43 H 11.054669 12.213224 12.312801 11.263158 10.000809 44 H 7.088505 8.245596 8.554957 7.776877 6.541036 45 H 5.419294 6.517933 6.812215 6.091265 4.901683 46 H 6.433150 7.420164 7.299484 6.144453 4.914597 47 H 6.774082 7.930465 8.086528 7.124204 5.812734 48 H 7.825949 8.928224 8.927636 7.816058 6.534590 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616413 5.599617 6.417003 7.180002 7.193849 33 H 3.148716 3.672850 4.081459 4.071341 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294804 8.306129 9.593837 10.024556 9.210672 37 H 8.335371 9.139804 10.509610 11.159114 10.518763 38 H 10.049408 10.624559 12.009667 12.843055 12.381087 39 H 8.133796 8.164814 9.447032 10.583122 10.566927 40 H 5.881161 6.106804 7.445576 8.456912 8.301535 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321367 3.651434 4.732409 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956181 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461388 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027109 4.973616 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850980 8.752867 8.539055 5.212961 5.205185 37 H 9.142001 8.404801 9.278342 5.630754 6.814904 38 H 11.035610 9.150792 10.906220 7.019725 8.938901 39 H 9.429005 7.387229 9.488369 5.010027 8.078560 40 H 7.113641 6.460520 7.566545 2.739824 5.624306 41 H 3.368901 5.262049 4.237068 3.170741 4.520414 42 H 3.389606 7.959815 4.838311 6.929723 6.060564 43 H 2.135761 7.983201 4.096214 6.552579 4.572748 44 H 2.806689 5.154059 2.676416 3.641912 2.556704 45 H 4.104507 4.599346 3.786180 2.555166 3.024891 46 H 4.246021 7.406214 6.245697 2.639171 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062408 7.870328 5.725513 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305424 0.000000 38 H 4.707904 2.456626 0.000000 39 H 6.301678 4.959124 4.305556 0.000000 40 H 4.763511 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801417 10.082429 7.315671 5.415783 42 H 11.087559 12.242240 13.914588 11.558314 9.475474 43 H 9.723632 11.167246 13.133731 11.531790 9.223271 44 H 6.023659 7.103563 9.054918 8.290271 6.096534 45 H 4.826176 5.525965 7.338612 6.660597 4.587205 46 H 5.803037 6.868183 8.444832 6.372280 4.036948 47 H 5.371089 6.958209 8.858610 7.544192 5.157707 48 H 6.700422 8.105697 9.917319 8.081531 5.697117 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490510 6.393071 6.056208 4.762102 4.404145 47 H 4.891495 6.870120 5.981904 4.903612 4.822736 48 H 3.550661 5.128923 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561797346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000016 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 842. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3248 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2121 319. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000031 0.000000614 0.000000275 2 9 0.000000337 0.000001081 0.000000650 3 9 -0.000000333 0.000000456 -0.000000066 4 8 -0.000000078 -0.000000040 -0.000000053 5 7 0.000000513 -0.000000277 0.000000557 6 7 0.000000625 -0.000000489 0.000000090 7 7 0.000001204 -0.000000439 0.000000631 8 7 -0.000000147 0.000000013 -0.000000187 9 7 -0.000000461 -0.000002055 -0.000001148 10 6 0.000000880 -0.000000595 0.000000268 11 6 0.000000831 -0.000000204 0.000000558 12 6 0.000000472 0.000000254 0.000000389 13 6 -0.000000020 0.000000366 0.000000147 14 6 -0.000000171 0.000000637 0.000000141 15 6 -0.000000587 0.000000829 -0.000000064 16 6 -0.000000186 0.000000385 0.000000102 17 6 -0.000000121 0.000000172 0.000000040 18 6 -0.000000156 -0.000000054 -0.000000164 19 6 -0.000000369 -0.000001738 -0.000000943 20 6 -0.000000191 -0.000000544 -0.000000375 21 6 -0.000000115 -0.000000714 -0.000000307 22 6 -0.000000193 -0.000001112 -0.000000522 23 6 -0.000000290 -0.000001353 -0.000000761 24 6 -0.000000426 -0.000001141 -0.000000769 25 6 -0.000000403 -0.000000720 -0.000000608 26 6 -0.000000001 0.000000561 0.000000217 27 6 -0.000000155 0.000000399 0.000000059 28 6 -0.000000203 0.000000637 0.000000102 29 6 -0.000000036 0.000000967 0.000000360 30 6 0.000000124 0.000001127 0.000000566 31 6 0.000000129 0.000000937 0.000000461 32 1 0.000000896 -0.000001061 0.000000209 33 1 0.000000816 0.000000261 0.000000626 34 1 -0.000000120 -0.000000149 -0.000000151 35 1 -0.000000012 0.000000895 0.000000341 36 1 -0.000000024 0.000000169 0.000000034 37 1 0.000000068 -0.000000577 -0.000000177 38 1 -0.000000060 -0.000001263 -0.000000527 39 1 -0.000000584 -0.000001299 -0.000000943 40 1 -0.000000473 -0.000000592 -0.000000574 41 1 -0.000000272 0.000000125 -0.000000135 42 1 -0.000000069 0.000001134 0.000000403 43 1 0.000000244 0.000001414 0.000000729 44 1 0.000000593 0.000000441 0.000000610 45 1 0.000000482 0.000000012 0.000000322 46 1 -0.000000700 0.000000537 -0.000000278 47 1 -0.000000697 0.000001006 -0.000000097 48 1 -0.000000596 0.000000990 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000035 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= 1.73D-11 DEPred=-8.57D-12 R=-2.02D+00 Trust test=-2.02D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.87427946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.243524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976747 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387429 9.359496 -0.035676 4 8 0 1.081005 8.426308 4.480074 5 7 0 1.111724 11.204389 5.090345 6 7 0 2.122923 10.931869 5.939929 7 7 0 2.690453 12.624068 4.552355 8 7 0 -0.489790 7.380853 6.490492 9 7 0 3.765627 4.212198 11.970148 10 6 0 3.042704 11.807986 5.577979 11 6 0 1.467080 12.210266 4.272044 12 6 0 -0.110323 10.433977 5.116347 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342996 4.379187 15 6 0 -1.366355 7.119123 3.456260 16 6 0 -1.476127 7.894301 5.808610 17 6 0 -2.183975 7.277369 8.050631 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980447 4.692246 11.259922 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115423 6.360067 10.059235 22 6 0 0.815443 5.786395 10.908631 23 6 0 2.015159 5.281932 10.387160 24 6 0 2.268670 5.359998 9.011459 25 6 0 1.328011 5.933035 8.170799 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300298 9.719486 0.666063 29 6 0 0.336646 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000352 11.863010 6.078382 33 1 0 0.811867 12.606933 3.508983 34 1 0 0.897431 7.979331 5.329612 35 1 0 -2.211485 8.977558 4.142632 36 1 0 -2.733967 7.070043 8.957436 37 1 0 -1.029319 6.766679 10.479628 38 1 0 0.623701 5.733829 11.974870 39 1 0 3.197035 4.969372 8.608659 40 1 0 1.518848 5.987149 7.104865 41 1 0 1.958416 8.674983 2.423760 42 1 0 0.460284 10.822966 -0.974649 43 1 0 -1.568519 11.481843 0.371003 44 1 0 -0.941628 11.084356 4.839493 45 1 0 -0.251109 10.109709 6.148896 46 1 0 -0.485595 6.498871 3.638246 47 1 0 -2.260931 6.517509 3.635833 48 1 0 -1.365845 7.427491 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441520 3.878649 5.595279 2.844487 0.000000 6 N 5.931753 5.179143 6.184673 3.081331 1.348549 7 N 7.626901 5.318744 5.639085 4.496302 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375465 9 N 9.342771 12.683327 13.135217 9.003729 10.161970 10 C 7.212074 5.837245 6.159351 4.060714 2.081057 11 C 6.590541 4.011700 5.246940 3.809286 1.344500 12 C 4.083915 3.009920 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712534 3.806121 5.594979 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972830 5.920001 18 C 2.540625 6.346889 8.769922 4.068077 5.337962 19 C 8.183119 11.567532 12.236234 7.969783 9.163177 20 C 3.979654 7.629976 9.466835 4.744394 6.048683 21 C 4.695207 8.722017 10.824420 6.068594 7.047213 22 C 6.069208 9.946459 11.619641 6.954568 7.955810 23 C 6.759193 10.210619 11.198242 6.756730 7.996746 24 C 6.292590 9.301277 9.892459 5.598773 7.132361 25 C 4.977817 7.982371 8.955961 4.460815 6.109268 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999576 6.912356 6.800795 4.784150 3.123167 33 H 6.771567 3.403987 5.058938 4.300358 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241014 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036575 6.843724 37 H 4.419059 8.734804 11.356429 6.572859 7.302172 38 H 6.765842 10.809753 12.669232 7.976875 8.806923 39 H 7.118192 9.739807 9.728987 5.785603 7.456708 40 H 4.922036 7.360976 7.944462 3.609810 5.607463 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111792 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146611 2.310725 6.150206 3.359381 2.072098 45 H 3.494412 3.840665 6.765622 2.719068 2.043568 46 H 4.204344 4.648683 5.471302 2.622580 5.177058 47 H 3.462160 4.386394 6.569941 3.940152 5.954600 48 H 4.608852 3.467868 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442871 6.431301 0.000000 9 N 9.176928 11.266731 7.627291 0.000000 10 C 1.320828 1.357194 5.736785 9.953815 0.000000 11 C 2.201424 1.321532 5.663399 11.336367 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293510 4.409253 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724075 15 C 5.734170 6.925572 3.169138 10.357304 6.776941 16 C 4.711393 6.427229 1.304398 8.888105 5.982471 17 C 6.029909 8.036491 2.305430 7.756008 7.345657 18 C 5.242467 7.366261 1.377543 6.858406 6.548450 19 C 8.244427 10.391793 6.482176 1.162487 9.106158 20 C 5.631017 7.867922 2.461142 5.389728 6.855020 21 C 6.548301 8.799794 3.730694 4.829853 7.728858 22 C 7.271411 9.522169 4.875026 3.508347 8.344825 23 C 7.191054 9.402549 5.085691 2.591201 8.171502 24 C 6.364063 8.533946 4.248321 3.508869 7.346051 25 C 5.531456 7.727827 2.867753 4.830974 6.646649 26 C 4.017570 4.363368 4.421439 11.335006 4.647099 27 C 4.389685 4.473324 5.177428 11.500557 4.769592 28 C 5.473595 5.047018 6.526683 12.813680 5.614688 29 C 6.165273 5.500886 7.201882 13.904808 6.287134 30 C 5.906979 5.407486 6.683473 13.777980 6.194172 31 C 4.901907 4.858142 5.358666 12.559363 5.423565 32 H 2.100222 2.150303 6.357747 9.659344 1.081906 33 H 3.230202 2.148954 6.155942 12.279560 3.145742 34 H 3.254504 5.039111 1.905309 8.155646 4.395734 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899886 8.926157 3.349440 7.712874 8.199925 37 H 6.920571 9.125694 4.072039 5.633696 8.125412 38 H 8.104801 10.336373 5.833605 3.491000 9.146977 39 H 6.620212 8.677822 4.888205 3.492308 7.481676 40 H 5.115881 7.206710 2.520811 5.645303 6.207710 41 H 4.181392 4.545555 4.920040 10.691866 4.576077 42 H 7.112497 6.226186 8.275211 14.906217 7.111686 43 H 6.703890 6.076777 7.445128 14.691529 6.962926 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208789 3.749573 46 H 5.635032 6.959951 2.985502 9.629245 6.663195 47 H 6.634275 7.914941 3.468628 10.540145 7.738839 48 H 6.076776 6.932283 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207038 4.782701 4.811568 3.912245 4.669239 18 C 6.669694 4.379745 4.263792 3.667443 4.342919 19 C 10.375034 8.959009 8.918542 8.913519 9.256433 20 C 7.386582 5.359565 5.275883 4.929713 5.473907 21 C 8.379780 6.405381 6.522731 6.142184 6.763156 22 C 9.259322 7.483824 7.588293 7.339740 7.878722 23 C 9.257258 7.670900 7.619828 7.537241 7.927628 24 C 8.368439 6.824718 6.587683 6.593357 6.867909 25 C 7.390755 5.626452 5.332550 5.231806 5.558174 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582690 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351270 4.392920 3.848364 4.420314 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855835 3.585850 4.860541 5.904532 34 H 4.398154 2.662018 1.921868 2.469773 3.061721 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125490 5.740517 5.870852 4.948534 5.668837 37 H 8.625471 6.561891 6.816773 6.309112 7.040278 38 H 10.098963 8.346828 8.551144 8.270992 8.856980 39 H 8.615655 7.279888 6.927881 7.069098 7.210630 40 H 6.837744 5.136408 4.613930 4.607229 4.787283 41 H 4.019426 3.824103 2.724671 3.859930 3.813248 42 H 5.519604 6.130019 5.434766 6.172652 6.057063 43 H 4.996357 5.073721 4.697679 5.095525 5.347243 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069158 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755625 27 C 4.868212 7.229870 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845922 8.739209 29 C 6.573673 8.983932 8.545518 12.897391 9.538582 30 C 5.869204 8.214728 7.958902 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479756 7.760382 32 H 6.768696 7.947564 7.061814 8.905528 7.158312 33 H 5.721198 7.616160 7.214118 11.288138 8.079304 34 H 2.422901 4.170343 3.155134 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.745999 6.892769 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776849 8.662130 13.614708 9.866077 44 H 3.376585 5.133029 5.001300 9.872368 6.121700 45 H 2.554309 3.921061 3.532129 8.118772 4.475667 46 H 2.763849 4.791628 4.182426 8.565470 5.078071 47 H 2.689319 4.480374 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233750 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029853 9.069997 9.021702 7.912347 6.702384 27 C 8.693037 9.599571 9.351456 8.128484 7.044646 28 C 10.075794 10.982463 10.709931 9.465121 8.405893 29 C 10.838906 11.845224 11.698922 10.508758 9.368176 30 C 10.323014 11.429365 11.445986 10.350492 9.120784 31 C 8.969692 10.099961 10.178105 9.135046 7.873457 32 H 7.941610 8.390483 8.112776 7.341038 6.832585 33 H 9.098846 10.063526 10.119924 9.215074 8.157196 34 H 5.100708 5.995094 5.839869 4.721992 3.527757 35 H 6.800804 8.069979 8.397398 7.540823 6.166302 36 H 2.928276 4.248909 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243793 9.035673 8.656313 7.381272 6.398761 42 H 11.916187 12.911450 12.736223 11.525478 10.406901 43 H 11.054678 12.213231 12.312799 11.263148 10.000799 44 H 7.088528 8.245613 8.554959 7.776863 6.541022 45 H 5.419315 6.517949 6.812216 6.091249 4.901665 46 H 6.433148 7.420164 7.299490 6.144463 4.914608 47 H 6.774075 7.930460 8.086532 7.124217 5.812747 48 H 7.825949 8.928225 8.927641 7.816065 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616424 5.599632 6.417023 7.180023 7.193866 33 H 3.148702 3.672826 4.081435 4.071325 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294806 8.306129 9.593837 10.024558 9.210675 37 H 8.335389 9.139820 10.509626 11.159131 10.518781 38 H 10.049420 10.624569 12.009678 12.843066 12.381100 39 H 8.133776 8.164792 9.447011 10.583102 10.566908 40 H 5.881138 6.106780 7.445553 8.456891 8.301515 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991592 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732404 5.437924 5.220939 47 H 4.003988 4.723032 5.635117 5.956178 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461401 0.000000 33 H 3.094385 4.161930 0.000000 34 H 4.431121 5.027101 4.973602 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850983 8.752859 8.539071 5.212962 5.205185 37 H 9.142020 8.404829 9.278385 5.630769 6.814912 38 H 11.035623 9.150804 10.906247 7.019734 8.938905 39 H 9.428987 7.387142 9.488312 5.010008 8.078554 40 H 7.113621 6.460439 7.566488 2.739794 5.624301 41 H 3.368901 5.262061 4.237041 3.170741 4.520414 42 H 3.389606 7.959838 4.838296 6.929723 6.060565 43 H 2.135761 7.983219 4.096216 6.552580 4.572749 44 H 2.806687 5.154058 2.676424 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024886 46 H 4.246018 7.406212 6.245682 2.639175 3.062187 47 H 4.424280 8.587438 6.821970 3.870537 2.512197 48 H 3.062405 7.870333 5.725503 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305411 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305556 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801431 10.082438 7.315648 5.415756 42 H 11.087560 12.242256 13.914599 11.558294 9.475454 43 H 9.723636 11.167265 13.133744 11.531772 9.223253 44 H 6.023674 7.103601 9.054944 8.290246 6.096505 45 H 4.826184 5.526002 7.338638 6.660570 4.587170 46 H 5.803034 6.868178 8.444829 6.372295 4.036966 47 H 5.371082 6.958195 8.858600 7.544211 5.157731 48 H 6.700419 8.105694 9.917318 8.081541 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986478 4.529722 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762104 4.404146 47 H 4.891493 6.870118 5.981903 4.903616 4.822735 48 H 3.550661 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564190169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000015 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2840 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1329 707. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000061 0.000000645 0.000000219 2 9 0.000000298 0.000001087 0.000000660 3 9 -0.000000362 0.000000473 -0.000000054 4 8 -0.000000154 0.000000002 -0.000000137 5 7 0.000000740 -0.000000051 0.000000278 6 7 0.000000736 -0.000000616 0.000000407 7 7 0.000000792 -0.000000496 0.000000466 8 7 -0.000000230 0.000000040 -0.000000072 9 7 -0.000000486 -0.000002042 -0.000001169 10 6 0.000000857 -0.000000763 0.000000287 11 6 0.000000848 0.000000072 0.000000534 12 6 0.000000434 0.000000112 0.000000391 13 6 0.000000085 0.000000291 0.000000169 14 6 -0.000000150 0.000000632 0.000000142 15 6 -0.000000556 0.000000780 -0.000000092 16 6 -0.000000049 0.000000418 0.000000040 17 6 -0.000000002 0.000000193 0.000000029 18 6 -0.000000143 -0.000000163 -0.000000111 19 6 -0.000000173 -0.000001881 -0.000000765 20 6 -0.000000216 -0.000000522 -0.000000315 21 6 -0.000000083 -0.000000692 -0.000000451 22 6 -0.000000254 -0.000001041 -0.000000513 23 6 -0.000000443 -0.000001262 -0.000000820 24 6 -0.000000456 -0.000001137 -0.000000945 25 6 -0.000000444 -0.000000743 -0.000000551 26 6 0.000000017 0.000000570 0.000000239 27 6 -0.000000160 0.000000421 0.000000039 28 6 -0.000000169 0.000000602 0.000000136 29 6 -0.000000050 0.000000988 0.000000359 30 6 0.000000135 0.000001137 0.000000508 31 6 0.000000173 0.000000912 0.000000486 32 1 0.000000934 -0.000001069 0.000000237 33 1 0.000000871 0.000000208 0.000000737 34 1 -0.000000192 -0.000000097 -0.000000156 35 1 -0.000000023 0.000000899 0.000000347 36 1 -0.000000001 0.000000157 0.000000060 37 1 0.000000082 -0.000000534 -0.000000174 38 1 -0.000000022 -0.000001246 -0.000000506 39 1 -0.000000580 -0.000001351 -0.000000924 40 1 -0.000000499 -0.000000631 -0.000000574 41 1 -0.000000272 0.000000134 -0.000000143 42 1 -0.000000065 0.000001131 0.000000405 43 1 0.000000238 0.000001413 0.000000734 44 1 0.000000606 0.000000443 0.000000577 45 1 0.000000482 0.000000038 0.000000380 46 1 -0.000000719 0.000000544 -0.000000286 47 1 -0.000000714 0.000000999 -0.000000095 48 1 -0.000000598 0.000000995 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000606 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 0.000000046 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= 2.46D-11 DEPred=-7.24D-12 R=-3.39D+00 Trust test=-3.39D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.27138843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -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 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.808693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976751 6.695597 2 9 0 -1.994333 10.815293 2.800160 3 9 0 2.387443 9.359514 -0.035669 4 8 0 1.081010 8.426307 4.480075 5 7 0 1.111713 11.204396 5.090344 6 7 0 2.122925 10.931874 5.939913 7 7 0 2.690419 12.624101 4.552358 8 7 0 -0.489787 7.380844 6.490489 9 7 0 3.765615 4.212176 11.970149 10 6 0 3.042692 11.808007 5.577965 11 6 0 1.467048 12.210290 4.272056 12 6 0 -0.110326 10.433971 5.116349 13 6 0 -0.055210 9.193688 4.184461 14 6 0 -1.352945 8.342987 4.379183 15 6 0 -1.366342 7.119114 3.456257 16 6 0 -1.476123 7.894294 5.808607 17 6 0 -2.183970 7.277376 8.050632 18 6 0 -0.864727 7.031732 7.769225 19 6 0 2.980438 4.692228 11.259922 20 6 0 0.122833 6.437033 8.679356 21 6 0 -0.115399 6.360116 10.059241 22 6 0 0.815463 5.786439 10.908638 23 6 0 2.015153 5.281921 10.387160 24 6 0 2.268642 5.359936 9.011452 25 6 0 1.327987 5.932978 8.170791 26 6 0 0.069230 9.646552 2.735067 27 6 0 1.185632 9.289131 1.978595 28 6 0 1.300309 9.719496 0.666068 29 6 0 0.336655 10.505365 0.054536 30 6 0 -0.781837 10.868903 0.796899 31 6 0 -0.894624 10.438572 2.108514 32 1 0 4.000345 11.863035 6.078358 33 1 0 0.811821 12.606962 3.509010 34 1 0 0.897436 7.979327 5.329611 35 1 0 -2.211481 8.977546 4.142625 36 1 0 -2.733960 7.070053 8.957439 37 1 0 -1.029274 6.766773 10.479637 38 1 0 0.623740 5.733913 11.974882 39 1 0 3.196987 4.969267 8.608648 40 1 0 1.518805 5.987054 7.104852 41 1 0 1.958427 8.674993 2.423764 42 1 0 0.460294 10.822976 -0.974644 43 1 0 -1.568516 11.481841 0.371004 44 1 0 -0.941638 11.084343 4.839498 45 1 0 -0.251107 10.109700 6.148898 46 1 0 -0.485581 6.498864 3.638247 47 1 0 -2.260916 6.517497 3.635826 48 1 0 -1.365827 7.427481 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916601 0.000000 3 F 8.710066 5.418595 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441509 3.878642 5.595274 2.844494 0.000000 6 N 5.931751 5.179136 6.184648 3.081327 1.348549 7 N 7.626888 5.318730 5.639088 4.496320 2.190275 8 N 2.553697 5.260953 7.401644 2.757202 4.375472 9 N 9.342770 12.683329 13.135224 9.003733 10.161990 10 C 7.212069 5.837234 6.159331 4.060720 2.081057 11 C 6.590523 4.011689 5.246956 3.809307 1.344500 12 C 4.083901 3.009921 5.825513 2.419678 1.444856 13 C 4.031215 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712542 3.806123 5.594984 2.957447 5.049805 16 C 1.734592 4.225107 7.157484 2.930352 4.262578 17 C 1.713029 6.334057 9.519526 4.972828 5.919993 18 C 2.540625 6.346885 8.769923 4.068076 5.337962 19 C 8.183118 11.567534 12.236240 7.969787 9.163195 20 C 3.979654 7.629974 9.466838 4.744394 6.048689 21 C 4.695208 8.721999 10.824409 6.068578 7.047183 22 C 6.069209 9.946444 11.619632 6.954556 7.955788 23 C 6.759192 10.210620 11.198246 6.756733 7.996760 24 C 6.292588 9.301292 9.892479 5.598793 7.132411 25 C 4.977814 7.982386 8.955981 4.460838 6.109318 26 C 5.260944 2.372442 3.624015 2.357488 3.010146 27 C 6.418413 3.621645 2.346607 2.648172 3.654680 28 C 7.588211 4.075509 1.343088 4.033246 4.670622 29 C 7.835508 3.614969 2.350925 4.945901 5.142832 30 C 6.922657 2.342237 3.607737 4.796067 4.704441 31 C 5.602345 1.352646 4.066184 3.684650 3.674669 32 H 7.999576 6.912344 6.800764 4.784153 3.123166 33 H 6.771541 3.403974 5.058977 4.300384 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241023 35 H 2.843640 2.286194 6.225283 3.355329 4.111040 36 H 2.447689 7.244719 10.599358 6.036573 6.843714 37 H 4.419061 8.734771 11.356405 6.572831 7.302109 38 H 6.765843 10.809730 12.669214 7.976856 8.806882 39 H 7.118189 9.739833 9.729020 5.785637 7.456786 40 H 4.922031 7.361005 7.944498 3.609858 5.607550 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869204 4.502709 2.595631 5.990264 6.111784 43 H 7.364434 2.554682 4.507690 5.765478 5.434407 44 H 4.146588 2.310727 6.150209 3.359381 2.072097 45 H 3.494401 3.840670 6.765619 2.719066 2.043569 46 H 4.204351 4.648686 5.471311 2.622579 5.177061 47 H 3.462173 4.386394 6.569946 3.940150 5.954601 48 H 4.608860 3.467872 4.877595 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442883 6.431315 0.000000 9 N 9.176956 11.266772 7.627291 0.000000 10 C 1.320828 1.357194 5.736800 9.953857 0.000000 11 C 2.201424 1.321532 5.663409 11.336396 2.085638 12 C 2.431784 3.599852 3.369545 10.035348 3.470243 13 C 3.293505 4.409259 2.965304 10.001555 4.286434 14 C 4.606504 5.891241 2.475555 10.044203 5.724077 15 C 5.734167 6.925578 3.169135 10.357298 6.776942 16 C 4.711398 6.427232 1.304397 8.888105 5.982477 17 C 6.029912 8.036483 2.305430 7.756006 7.345658 18 C 5.242476 7.366267 1.377543 6.858406 6.548461 19 C 8.244453 10.391830 6.482176 1.162487 9.106197 20 C 5.631031 7.867937 2.461142 5.389728 6.855039 21 C 6.548277 8.799767 3.730689 4.829853 7.728835 22 C 7.271395 9.522152 4.875023 3.508347 8.344813 23 C 7.191077 9.402580 5.085690 2.591201 8.171535 24 C 6.364125 8.534021 4.248324 3.508870 7.346129 25 C 5.531519 7.727898 2.867757 4.830974 6.646723 26 C 4.017556 4.363368 4.421440 11.335010 4.647088 27 C 4.389665 4.473328 5.177430 11.500562 4.769577 28 C 5.473572 5.047017 6.526685 12.813686 5.614669 29 C 6.165252 5.500878 7.201884 13.904813 6.287112 30 C 5.906962 5.407473 6.683474 13.777984 6.194153 31 C 4.901895 4.858132 5.358667 12.559367 5.423551 32 H 2.100222 2.150303 6.357765 9.659396 1.081906 33 H 3.230202 2.148954 6.155949 12.279585 3.145742 34 H 3.254508 5.039131 1.905310 8.155650 4.395747 35 H 5.082983 6.123224 3.320565 10.940958 6.138244 36 H 6.899888 8.926146 3.349440 7.712870 8.199924 37 H 6.920515 9.125626 4.072030 5.633698 8.125351 38 H 8.104765 10.336331 5.833601 3.491000 9.146939 39 H 6.620305 8.677937 4.888210 3.492308 7.481791 40 H 5.115983 7.206823 2.520820 5.645304 6.207826 41 H 4.181372 4.545567 4.920043 10.691872 4.576067 42 H 7.112475 6.226175 8.275212 14.906223 7.111663 43 H 6.703875 6.076760 7.445128 14.691532 6.962906 44 H 3.259709 3.955394 4.079932 10.964993 4.116297 45 H 2.521046 4.186135 2.760491 9.208789 3.749576 46 H 5.635029 6.959965 2.985497 9.629236 6.663198 47 H 6.634275 7.914946 3.468626 10.540138 7.738841 48 H 6.076768 6.932287 4.175759 11.318394 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380063 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883341 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965566 2.518981 1.503247 2.479215 17 C 7.207025 4.782688 4.811564 3.912246 4.669245 18 C 6.669694 4.379737 4.263790 3.667442 4.342919 19 C 10.375060 8.959013 8.918545 8.913519 9.256428 20 C 7.386589 5.359561 5.275882 4.929713 5.473905 21 C 8.379749 6.405349 6.522714 6.142179 6.763160 22 C 9.259301 7.483799 7.588279 7.339736 7.878724 23 C 9.257279 7.670901 7.619829 7.537241 7.927623 24 C 8.368499 6.824745 6.587700 6.593361 6.867897 25 C 7.390813 5.626482 5.332569 5.231810 5.558162 26 C 3.299845 2.514513 1.523586 2.534755 2.994817 27 C 3.724557 3.582690 2.532715 3.619721 3.661288 28 C 4.385772 4.722855 3.806966 4.766734 4.653833 29 C 4.687433 5.082011 4.350900 5.121835 5.092995 30 C 4.351266 4.392920 3.848365 4.420314 4.634086 31 C 3.660245 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211505 6.628396 7.627681 33 H 1.081162 2.855833 3.585863 4.860544 5.904545 34 H 4.398173 2.662018 1.921868 2.469772 3.061717 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125473 5.740503 5.870847 4.948534 5.668844 37 H 8.625402 6.561834 6.816741 6.309101 7.040286 38 H 10.098919 8.346788 8.551122 8.270986 8.856986 39 H 8.615749 7.279935 6.927911 7.069104 7.210613 40 H 6.837841 5.136466 4.613969 4.607238 4.787262 41 H 4.019447 3.824102 2.724671 3.859931 3.813251 42 H 5.519606 6.130019 5.434766 6.172653 6.057068 43 H 4.996347 5.073721 4.697679 5.095524 5.347246 44 H 2.718734 1.091196 2.188470 2.809999 4.220992 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069173 4.220269 2.783100 2.168432 1.092506 47 H 6.834500 4.706990 3.511145 2.170116 1.092910 48 H 5.863056 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715870 1.402410 22 C 5.975344 4.403146 3.772229 2.451084 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942217 3.762451 2.451143 2.423824 25 C 4.158089 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240604 5.749114 10.280740 6.755624 27 C 4.868213 7.229869 6.544556 10.511702 7.359633 28 C 6.122552 8.522671 7.897233 11.845927 8.739210 29 C 6.573673 8.983930 8.545517 12.897396 9.538583 30 C 5.869203 8.214724 7.958900 12.719311 9.088071 31 C 4.527934 6.853054 6.606898 11.479758 7.760380 32 H 6.768705 7.947571 7.061830 8.905576 7.158337 33 H 5.721195 7.616139 7.214113 11.288160 8.079307 34 H 2.422901 4.170342 3.155134 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825920 2.737537 2.728299 4.581525 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183362 5.881619 4.632053 2.674491 3.407310 40 H 3.779869 4.033606 2.685884 4.591029 2.151809 41 H 4.884955 7.125618 6.264540 9.746005 6.892772 42 H 7.638022 10.050821 9.622082 13.914805 10.608963 43 H 6.515102 8.776844 8.662127 13.614711 9.866076 44 H 3.376575 5.133007 5.001286 9.872368 6.121690 45 H 2.554307 3.921047 3.532120 8.118771 4.475660 46 H 2.763849 4.791633 4.182425 8.565463 5.078068 47 H 2.689321 4.480384 4.393036 9.430283 5.579061 48 H 3.434345 5.703687 5.399192 10.233744 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029837 9.069984 9.021704 7.912364 6.702403 27 C 8.693023 9.599560 9.351460 8.128503 7.044666 28 C 10.075781 10.982452 10.709935 9.465140 8.405912 29 C 10.838891 11.845212 11.698925 10.508775 9.368194 30 C 10.322998 11.429352 11.445988 10.350509 9.120801 31 C 8.969675 10.099948 10.178106 9.135062 7.873474 32 H 7.941593 8.390476 8.112818 7.341126 6.832667 33 H 9.098811 10.063501 10.119940 9.215128 8.157248 34 H 5.100694 5.995083 5.839871 4.722009 3.527779 35 H 6.800798 8.069975 8.397398 7.540828 6.166308 36 H 2.928283 4.248912 5.272153 5.287102 4.290824 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243781 9.035663 8.656317 7.381292 6.398783 42 H 11.916172 12.911439 12.736226 11.525496 10.406919 43 H 11.054662 12.213218 12.312801 11.263163 10.000814 44 H 7.088491 8.245584 8.554955 7.776884 6.541045 45 H 5.419279 6.517920 6.812213 6.091273 4.901693 46 H 6.433153 7.420166 7.299483 6.144448 4.914592 47 H 6.774088 7.930470 8.086527 7.124198 5.812727 48 H 7.825951 8.928225 8.927635 7.816054 6.534586 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616409 5.599611 6.416995 7.179994 7.193843 33 H 3.148723 3.672860 4.081469 4.071349 3.593903 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294802 8.306129 9.593837 10.024556 9.210671 37 H 8.335359 9.139793 10.509599 11.159102 10.518751 38 H 10.049399 10.624550 12.009659 12.843046 12.381078 39 H 8.133807 8.164825 9.447044 10.583133 10.566937 40 H 5.881175 6.106818 7.445589 8.456924 8.301547 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930177 4.986493 4.051489 45 H 3.459966 4.486533 5.711442 6.135411 5.431571 46 H 3.321369 3.651437 4.732412 5.437932 5.220945 47 H 4.003990 4.723036 5.635121 5.956182 5.402029 48 H 2.662835 3.187477 3.923732 4.232050 3.844454 31 32 33 34 35 31 C 0.000000 32 H 6.461384 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027111 4.973623 0.000000 35 H 2.829544 7.117576 4.765971 3.474297 0.000000 36 H 7.850978 8.752865 8.539046 5.212960 5.205185 37 H 9.141988 8.404773 9.278313 5.630743 6.814899 38 H 11.035601 9.150770 10.906199 7.019717 8.938898 39 H 9.429015 7.387272 9.488399 5.010038 8.078563 40 H 7.113653 6.460563 7.566577 2.739842 5.624310 41 H 3.368901 5.262043 4.237079 3.170741 4.520415 42 H 3.389606 7.959806 4.838318 6.929723 6.060564 43 H 2.135761 7.983195 4.096215 6.552580 4.572747 44 H 2.806690 5.154059 2.676413 3.641912 2.556703 45 H 4.104507 4.599348 3.786178 2.555166 3.024892 46 H 4.246022 7.406213 6.245704 2.639170 3.062187 47 H 4.424282 8.587440 6.821977 3.870535 2.512196 48 H 3.062409 7.870326 5.725518 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305433 0.000000 38 H 4.707907 2.456627 0.000000 39 H 6.301674 4.959124 4.305557 0.000000 40 H 4.763505 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801406 10.082421 7.315683 5.415798 42 H 11.087559 12.242228 13.914579 11.558325 9.475486 43 H 9.723630 11.167233 13.133722 11.531799 9.223282 44 H 6.023652 7.103538 9.054900 8.290287 6.096553 45 H 4.826170 5.525939 7.338594 6.660613 4.587226 46 H 5.803040 6.868187 8.444835 6.372272 4.036937 47 H 5.371094 6.958220 8.858618 7.544182 5.157694 48 H 6.700425 8.105700 9.917321 8.081526 5.697111 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986483 4.529726 0.000000 45 H 4.562570 7.194422 6.082959 1.772368 0.000000 46 H 3.490513 6.393073 6.056210 4.762102 4.404144 47 H 4.891497 6.870122 5.981905 4.903611 4.822737 48 H 3.550662 5.128925 4.541801 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561392095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000027 0.000008 -0.000013 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1329 707. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 0.000000618 0.000000271 2 9 0.000000359 0.000001072 0.000000649 3 9 -0.000000328 0.000000449 -0.000000067 4 8 -0.000000084 -0.000000040 -0.000000019 5 7 0.000000603 -0.000000196 0.000000595 6 7 0.000000569 -0.000000514 0.000000034 7 7 0.000001172 -0.000000379 0.000000546 8 7 -0.000000102 -0.000000016 -0.000000125 9 7 -0.000000417 -0.000002087 -0.000001107 10 6 0.000000872 -0.000000652 0.000000362 11 6 0.000000755 -0.000000291 0.000000522 12 6 0.000000501 0.000000291 0.000000383 13 6 -0.000000012 0.000000368 0.000000160 14 6 -0.000000165 0.000000614 0.000000126 15 6 -0.000000598 0.000000843 -0.000000065 16 6 -0.000000290 0.000000414 0.000000110 17 6 -0.000000089 0.000000170 0.000000029 18 6 -0.000000141 -0.000000045 -0.000000202 19 6 -0.000000538 -0.000001625 -0.000001096 20 6 -0.000000199 -0.000000532 -0.000000424 21 6 -0.000000080 -0.000000738 -0.000000258 22 6 -0.000000108 -0.000001155 -0.000000543 23 6 -0.000000257 -0.000001371 -0.000000761 24 6 -0.000000433 -0.000001148 -0.000000644 25 6 -0.000000379 -0.000000732 -0.000000581 26 6 0.000000001 0.000000552 0.000000214 27 6 -0.000000154 0.000000393 0.000000068 28 6 -0.000000208 0.000000650 0.000000080 29 6 -0.000000029 0.000000960 0.000000360 30 6 0.000000115 0.000001127 0.000000591 31 6 0.000000104 0.000000949 0.000000449 32 1 0.000000938 -0.000001054 0.000000229 33 1 0.000000852 0.000000258 0.000000647 34 1 -0.000000112 -0.000000145 -0.000000172 35 1 -0.000000011 0.000000900 0.000000340 36 1 -0.000000048 0.000000168 0.000000038 37 1 0.000000048 -0.000000584 -0.000000173 38 1 -0.000000071 -0.000001266 -0.000000554 39 1 -0.000000604 -0.000001279 -0.000000944 40 1 -0.000000462 -0.000000586 -0.000000578 41 1 -0.000000279 0.000000124 -0.000000132 42 1 -0.000000070 0.000001135 0.000000401 43 1 0.000000248 0.000001413 0.000000726 44 1 0.000000586 0.000000433 0.000000628 45 1 0.000000478 0.000000009 0.000000301 46 1 -0.000000694 0.000000537 -0.000000276 47 1 -0.000000692 0.000001005 -0.000000099 48 1 -0.000000596 0.000000985 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000047 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= -3.05D-11 DEPred=-1.81D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-4.46894304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 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1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 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0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.889998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976747 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387429 9.359496 -0.035677 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111724 11.204389 5.090345 6 7 0 2.122922 10.931869 5.939930 7 7 0 2.690455 12.624066 4.552355 8 7 0 -0.489790 7.380853 6.490492 9 7 0 3.765627 4.212199 11.970148 10 6 0 3.042704 11.807985 5.577980 11 6 0 1.467082 12.210264 4.272044 12 6 0 -0.110323 10.433977 5.116346 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342996 4.379187 15 6 0 -1.366356 7.119123 3.456259 16 6 0 -1.476127 7.894301 5.808610 17 6 0 -2.183976 7.277369 8.050631 18 6 0 -0.864731 7.031733 7.769226 19 6 0 2.980447 4.692247 11.259921 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115423 6.360067 10.059235 22 6 0 0.815443 5.786395 10.908631 23 6 0 2.015159 5.281933 10.387159 24 6 0 2.268670 5.359999 9.011459 25 6 0 1.328012 5.933036 8.170799 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185622 9.289124 1.978591 28 6 0 1.300298 9.719485 0.666063 29 6 0 0.336646 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000351 11.863009 6.078385 33 1 0 0.811870 12.606932 3.508982 34 1 0 0.897431 7.979331 5.329612 35 1 0 -2.211485 8.977558 4.142631 36 1 0 -2.733967 7.070043 8.957436 37 1 0 -1.029320 6.766678 10.479627 38 1 0 0.623701 5.733828 11.974870 39 1 0 3.197036 4.969374 8.608659 40 1 0 1.518849 5.987150 7.104864 41 1 0 1.958415 8.674983 2.423759 42 1 0 0.460284 10.822966 -0.974649 43 1 0 -1.568519 11.481844 0.371003 44 1 0 -0.941628 11.084356 4.839492 45 1 0 -0.251110 10.109709 6.148895 46 1 0 -0.485595 6.498871 3.638246 47 1 0 -2.260931 6.517509 3.635833 48 1 0 -1.365845 7.427491 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441520 3.878649 5.595279 2.844487 0.000000 6 N 5.931752 5.179143 6.184674 3.081331 1.348549 7 N 7.626901 5.318745 5.639085 4.496301 2.190276 8 N 2.553697 5.260954 7.401641 2.757200 4.375464 9 N 9.342771 12.683327 13.135217 9.003728 10.161969 10 C 7.212073 5.837246 6.159353 4.060713 2.081057 11 C 6.590541 4.011701 5.246940 3.809285 1.344500 12 C 4.083915 3.009919 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712534 3.806121 5.594978 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972829 5.920001 18 C 2.540625 6.346889 8.769921 4.068076 5.337961 19 C 8.183119 11.567532 12.236234 7.969782 9.163176 20 C 3.979654 7.629976 9.466835 4.744393 6.048683 21 C 4.695207 8.722017 10.824420 6.068593 7.047213 22 C 6.069208 9.946459 11.619641 6.954568 7.955809 23 C 6.759193 10.210619 11.198241 6.756730 7.996744 24 C 6.292591 9.301277 9.892459 5.598773 7.132360 25 C 4.977817 7.982371 8.955960 4.460815 6.109267 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033247 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674676 32 H 7.999574 6.912357 6.800797 4.784150 3.123167 33 H 6.771568 3.403988 5.058936 4.300356 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241014 35 H 2.843642 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036575 6.843724 37 H 4.419059 8.734805 11.356430 6.572860 7.302172 38 H 6.765842 10.809753 12.669232 7.976875 8.806923 39 H 7.118193 9.739807 9.728986 5.785603 7.456706 40 H 4.922037 7.360976 7.944462 3.609810 5.607461 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990264 6.111793 43 H 7.364440 2.554682 4.507690 5.765478 5.434416 44 H 4.146612 2.310725 6.150206 3.359381 2.072098 45 H 3.494412 3.840665 6.765622 2.719068 2.043568 46 H 4.204344 4.648683 5.471302 2.622580 5.177057 47 H 3.462160 4.386394 6.569940 3.940152 5.954600 48 H 4.608853 3.467868 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442870 6.431300 0.000000 9 N 9.176926 11.266728 7.627291 0.000000 10 C 1.320828 1.357194 5.736784 9.953812 0.000000 11 C 2.201424 1.321533 5.663398 11.336365 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293510 4.409253 2.965303 10.001551 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724075 15 C 5.734170 6.925571 3.169138 10.357304 6.776941 16 C 4.711392 6.427228 1.304398 8.888105 5.982470 17 C 6.029908 8.036490 2.305430 7.756008 7.345656 18 C 5.242466 7.366260 1.377543 6.858406 6.548449 19 C 8.244425 10.391790 6.482176 1.162487 9.106155 20 C 5.631015 7.867920 2.461142 5.389728 6.855018 21 C 6.548300 8.799793 3.730694 4.829853 7.728856 22 C 7.271409 9.522167 4.875026 3.508347 8.344823 23 C 7.191052 9.402547 5.085691 2.591201 8.171499 24 C 6.364060 8.533943 4.248321 3.508870 7.346048 25 C 5.531454 7.727825 2.867753 4.830974 6.646646 26 C 4.017571 4.363368 4.421439 11.335005 4.647100 27 C 4.389687 4.473324 5.177428 11.500557 4.769593 28 C 5.473597 5.047018 6.526683 12.813680 5.614690 29 C 6.165274 5.500887 7.201882 13.904807 6.287135 30 C 5.906980 5.407487 6.683473 13.777980 6.194174 31 C 4.901908 4.858143 5.358666 12.559363 5.423566 32 H 2.100222 2.150303 6.357745 9.659341 1.081906 33 H 3.230202 2.148954 6.155942 12.279558 3.145742 34 H 3.254504 5.039110 1.905309 8.155646 4.395734 35 H 5.082981 6.123228 3.320565 10.940957 6.138245 36 H 6.899885 8.926157 3.349440 7.712875 8.199924 37 H 6.920570 9.125693 4.072039 5.633696 8.125411 38 H 8.104800 10.336372 5.833606 3.491000 9.146975 39 H 6.620210 8.677819 4.888205 3.492308 7.481673 40 H 5.115879 7.206707 2.520811 5.645303 6.207707 41 H 4.181394 4.545554 4.920040 10.691866 4.576078 42 H 7.112498 6.226187 8.275211 14.906217 7.111688 43 H 6.703891 6.076779 7.445128 14.691529 6.962927 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208789 3.749573 46 H 5.635032 6.959950 2.985501 9.629245 6.663194 47 H 6.634275 7.914940 3.468628 10.540146 7.738838 48 H 6.076776 6.932283 4.175762 11.318401 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479215 17 C 7.207038 4.782702 4.811568 3.912245 4.669239 18 C 6.669694 4.379745 4.263792 3.667443 4.342919 19 C 10.375033 8.959009 8.918542 8.913519 9.256434 20 C 7.386581 5.359565 5.275882 4.929713 5.473907 21 C 8.379780 6.405382 6.522732 6.142184 6.763156 22 C 9.259321 7.483824 7.588293 7.339740 7.878722 23 C 9.257257 7.670900 7.619828 7.537241 7.927628 24 C 8.368437 6.824717 6.587682 6.593357 6.867909 25 C 7.390753 5.626452 5.332549 5.231806 5.558174 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724541 3.582691 2.532715 3.619720 3.661284 28 C 4.385760 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351271 4.392920 3.848364 4.420314 4.634082 31 C 3.660249 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628394 7.627682 33 H 1.081162 2.855835 3.585849 4.860541 5.904531 34 H 4.398153 2.662018 1.921868 2.469773 3.061721 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125490 5.740517 5.870852 4.948534 5.668837 37 H 8.625471 6.561892 6.816774 6.309112 7.040278 38 H 10.098963 8.346828 8.551144 8.270992 8.856980 39 H 8.615652 7.279887 6.927880 7.069098 7.210630 40 H 6.837741 5.136407 4.613929 4.607229 4.787284 41 H 4.019425 3.824103 2.724671 3.859930 3.813247 42 H 5.519604 6.130019 5.434766 6.172652 6.057063 43 H 4.996357 5.073721 4.697679 5.095525 5.347243 44 H 2.718741 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069157 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706991 3.511144 2.170116 1.092910 48 H 5.863048 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755624 27 C 4.868212 7.229869 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845922 8.739208 29 C 6.573673 8.983932 8.545518 12.897391 9.538582 30 C 5.869204 8.214728 7.958902 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479755 7.760382 32 H 6.768696 7.947562 7.061812 8.905524 7.158309 33 H 5.721198 7.616160 7.214118 11.288137 8.079304 34 H 2.422901 4.170343 3.155134 7.093127 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881626 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.745999 6.892769 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776849 8.662130 13.614708 9.866077 44 H 3.376586 5.133029 5.001300 9.872368 6.121700 45 H 2.554309 3.921061 3.532129 8.118772 4.475667 46 H 2.763849 4.791628 4.182426 8.565470 5.078070 47 H 2.689319 4.480374 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233750 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029853 9.069997 9.021702 7.912346 6.702384 27 C 8.693037 9.599571 9.351456 8.128484 7.044646 28 C 10.075795 10.982463 10.709931 9.465120 8.405892 29 C 10.838906 11.845224 11.698921 10.508757 9.368176 30 C 10.323014 11.429365 11.445985 10.350492 9.120784 31 C 8.969692 10.099961 10.178105 9.135046 7.873457 32 H 7.941608 8.390481 8.112773 7.341034 6.832582 33 H 9.098846 10.063525 10.119923 9.215072 8.157195 34 H 5.100708 5.995094 5.839868 4.721991 3.527757 35 H 6.800804 8.069980 8.397398 7.540823 6.166302 36 H 2.928276 4.248909 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243793 9.035672 8.656312 7.381271 6.398761 42 H 11.916187 12.911450 12.736223 11.525477 10.406901 43 H 11.054679 12.213231 12.312799 11.263147 10.000798 44 H 7.088528 8.245614 8.554959 7.776863 6.541022 45 H 5.419316 6.517950 6.812216 6.091249 4.901665 46 H 6.433148 7.420164 7.299489 6.144463 4.914608 47 H 6.774074 7.930460 8.086532 7.124217 5.812747 48 H 7.825948 8.928225 8.927641 7.816065 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616425 5.599633 6.417025 7.180025 7.193868 33 H 3.148701 3.672824 4.081433 4.071324 3.593893 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294806 8.306129 9.593837 10.024558 9.210675 37 H 8.335390 9.139821 10.509626 11.159131 10.518782 38 H 10.049420 10.624569 12.009678 12.843066 12.381100 39 H 8.133776 8.164792 9.447010 10.583101 10.566908 40 H 5.881138 6.106779 7.445553 8.456890 8.301515 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991592 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732403 5.437924 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461402 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027100 4.973601 0.000000 35 H 2.829545 7.117576 4.765978 3.474297 0.000000 36 H 7.850983 8.752857 8.539072 5.212962 5.205185 37 H 9.142020 8.404827 9.278386 5.630769 6.814912 38 H 11.035623 9.150801 10.906247 7.019734 8.938905 39 H 9.428986 7.387138 9.488309 5.010008 8.078554 40 H 7.113620 6.460436 7.566485 2.739793 5.624301 41 H 3.368901 5.262062 4.237039 3.170741 4.520414 42 H 3.389606 7.959840 4.838295 6.929723 6.060565 43 H 2.135761 7.983220 4.096216 6.552580 4.572749 44 H 2.806687 5.154058 2.676425 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024886 46 H 4.246018 7.406212 6.245681 2.639174 3.062187 47 H 4.424280 8.587438 6.821970 3.870537 2.512197 48 H 3.062405 7.870333 5.725502 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305411 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305556 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801432 10.082438 7.315648 5.415756 42 H 11.087560 12.242257 13.914599 11.558294 9.475453 43 H 9.723636 11.167265 13.133744 11.531771 9.223252 44 H 6.023674 7.103602 9.054945 8.290245 6.096505 45 H 4.826184 5.526003 7.338638 6.660570 4.587170 46 H 5.803034 6.868177 8.444829 6.372295 4.036967 47 H 5.371082 6.958195 8.858600 7.544211 5.157731 48 H 6.700418 8.105694 9.917318 8.081541 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986478 4.529722 0.000000 45 H 4.562574 7.194422 6.082956 1.772368 0.000000 46 H 3.490505 6.393065 6.056205 4.762104 4.404146 47 H 4.891492 6.870118 5.981903 4.903616 4.822734 48 H 3.550661 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564559395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000028 -0.000008 0.000014 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2840 2412. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2788 366. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 0.000000624 0.000000209 2 9 0.000000275 0.000001095 0.000000665 3 9 -0.000000382 0.000000482 -0.000000041 4 8 -0.000000153 0.000000009 -0.000000177 5 7 0.000000588 -0.000000012 0.000000110 6 7 0.000000925 -0.000000681 0.000000644 7 7 0.000000613 -0.000000630 0.000000494 8 7 -0.000000186 0.000000052 -0.000000150 9 7 -0.000000397 -0.000002094 -0.000001090 10 6 0.000000860 -0.000000681 0.000000160 11 6 0.000001102 0.000000290 0.000000529 12 6 0.000000349 -0.000000018 0.000000380 13 6 0.000000105 0.000000266 0.000000178 14 6 -0.000000142 0.000000631 0.000000177 15 6 -0.000000545 0.000000769 -0.000000090 16 6 -0.000000139 0.000000470 -0.000000045 17 6 -0.000000036 0.000000215 0.000000010 18 6 -0.000000216 -0.000000198 0.000000040 19 6 -0.000000560 -0.000001652 -0.000001115 20 6 -0.000000208 -0.000000517 -0.000000303 21 6 -0.000000064 -0.000000709 -0.000000380 22 6 -0.000000028 -0.000001128 -0.000000598 23 6 -0.000000315 -0.000001339 -0.000000677 24 6 -0.000000485 -0.000001168 -0.000000711 25 6 -0.000000358 -0.000000794 -0.000000538 26 6 0.000000029 0.000000572 0.000000253 27 6 -0.000000139 0.000000421 0.000000009 28 6 -0.000000165 0.000000594 0.000000138 29 6 -0.000000048 0.000000986 0.000000370 30 6 0.000000149 0.000001137 0.000000478 31 6 0.000000165 0.000000927 0.000000480 32 1 0.000000890 -0.000001087 0.000000228 33 1 0.000000863 0.000000176 0.000000770 34 1 -0.000000202 -0.000000096 -0.000000139 35 1 -0.000000018 0.000000896 0.000000352 36 1 0.000000018 0.000000154 0.000000065 37 1 0.000000067 -0.000000510 -0.000000185 38 1 -0.000000040 -0.000001220 -0.000000553 39 1 -0.000000628 -0.000001335 -0.000000942 40 1 -0.000000517 -0.000000628 -0.000000613 41 1 -0.000000270 0.000000135 -0.000000139 42 1 -0.000000066 0.000001129 0.000000410 43 1 0.000000236 0.000001412 0.000000738 44 1 0.000000609 0.000000465 0.000000561 45 1 0.000000486 0.000000042 0.000000427 46 1 -0.000000723 0.000000545 -0.000000289 47 1 -0.000000716 0.000001001 -0.000000094 48 1 -0.000000598 0.000001000 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000610 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 0.000000067 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= 2.14D-11 DEPred=-1.89D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-8.55572122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15629 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07520 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 -0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 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3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.586210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964495 7.976754 6.695597 2 9 0 -1.994332 10.815289 2.800159 3 9 0 2.387450 9.359521 -0.035666 4 8 0 1.081012 8.426307 4.480076 5 7 0 1.111709 11.204398 5.090344 6 7 0 2.122925 10.931877 5.939907 7 7 0 2.690405 12.624115 4.552358 8 7 0 -0.489786 7.380840 6.490488 9 7 0 3.765610 4.212167 11.970148 10 6 0 3.042687 11.808016 5.577959 11 6 0 1.467035 12.210299 4.272059 12 6 0 -0.110327 10.433968 5.116351 13 6 0 -0.055209 9.193686 4.184461 14 6 0 -1.352942 8.342984 4.379181 15 6 0 -1.366336 7.119110 3.456256 16 6 0 -1.476121 7.894292 5.808606 17 6 0 -2.183968 7.277380 8.050632 18 6 0 -0.864726 7.031732 7.769225 19 6 0 2.980434 4.692221 11.259921 20 6 0 0.122833 6.437032 8.679356 21 6 0 -0.115390 6.360134 10.059244 22 6 0 0.815472 5.786455 10.908641 23 6 0 2.015151 5.281916 10.387159 24 6 0 2.268631 5.359911 9.011449 25 6 0 1.327977 5.932956 8.170788 26 6 0 0.069232 9.646552 2.735068 27 6 0 1.185636 9.289134 1.978597 28 6 0 1.300313 9.719500 0.666071 29 6 0 0.336658 10.505368 0.054538 30 6 0 -0.781835 10.868903 0.796900 31 6 0 -0.894623 10.438571 2.108514 32 1 0 4.000342 11.863046 6.078348 33 1 0 0.811802 12.606972 3.509018 34 1 0 0.897437 7.979325 5.329611 35 1 0 -2.211479 8.977541 4.142622 36 1 0 -2.733958 7.070058 8.957440 37 1 0 -1.029256 6.766809 10.479641 38 1 0 0.623756 5.733945 11.974887 39 1 0 3.196968 4.969226 8.608642 40 1 0 1.518788 5.987018 7.104847 41 1 0 1.958431 8.674997 2.423766 42 1 0 0.460298 10.822980 -0.974641 43 1 0 -1.568514 11.481840 0.371005 44 1 0 -0.941642 11.084338 4.839501 45 1 0 -0.251105 10.109697 6.148900 46 1 0 -0.485575 6.498861 3.638248 47 1 0 -2.260911 6.517492 3.635824 48 1 0 -1.365820 7.427477 2.407922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916598 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634303 4.241120 4.792660 0.000000 5 N 5.441504 3.878639 5.595271 2.844497 0.000000 6 N 5.931751 5.179133 6.184638 3.081327 1.348549 7 N 7.626882 5.318723 5.639088 4.496328 2.190275 8 N 2.553697 5.260953 7.401645 2.757203 4.375476 9 N 9.342769 12.683330 13.135225 9.003734 10.161997 10 C 7.212068 5.837229 6.159322 4.060723 2.081057 11 C 6.590515 4.011683 5.246960 3.809315 1.344501 12 C 4.083895 3.009921 5.825513 2.419678 1.444857 13 C 4.031212 2.882028 4.878888 1.402590 2.495052 14 C 2.845524 3.002830 5.874926 2.437469 3.842909 15 C 3.712546 3.806124 5.594985 2.957446 5.049805 16 C 1.734592 4.225106 7.157484 2.930352 4.262578 17 C 1.713029 6.334054 9.519527 4.972827 5.919989 18 C 2.540625 6.346883 8.769924 4.068076 5.337962 19 C 8.183117 11.567534 12.236241 7.969787 9.163202 20 C 3.979654 7.629973 9.466838 4.744394 6.048691 21 C 4.695209 8.721992 10.824404 6.068572 7.047172 22 C 6.069209 9.946439 11.619628 6.954551 7.955780 23 C 6.759191 10.210619 11.198247 6.756733 7.996766 24 C 6.292587 9.301297 9.892486 5.598800 7.132430 25 C 4.977813 7.982392 8.955987 4.460846 6.109338 26 C 5.260943 2.372442 3.624015 2.357488 3.010144 27 C 6.418412 3.621645 2.346607 2.648171 3.654678 28 C 7.588211 4.075509 1.343088 4.033246 4.670619 29 C 7.835506 3.614969 2.350925 4.945901 5.142829 30 C 6.922655 2.342237 3.607737 4.796067 4.704437 31 C 5.602343 1.352646 4.066184 3.684650 3.674666 32 H 7.999576 6.912339 6.800751 4.784155 3.123166 33 H 6.771530 3.403968 5.058991 4.300394 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241027 35 H 2.843640 2.286193 6.225283 3.355329 4.111040 36 H 2.447689 7.244716 10.599359 6.036572 6.843709 37 H 4.419062 8.734759 11.356395 6.572819 7.302086 38 H 6.765844 10.809722 12.669206 7.976847 8.806866 39 H 7.118188 9.739842 9.729032 5.785649 7.456816 40 H 4.922029 7.361016 7.944512 3.609876 5.607584 41 H 6.555248 4.510749 2.588713 2.249471 3.771663 42 H 8.869203 4.502709 2.595631 5.990264 6.111780 43 H 7.364431 2.554682 4.507690 5.765478 5.434402 44 H 4.146577 2.310727 6.150211 3.359381 2.072097 45 H 3.494396 3.840672 6.765618 2.719065 2.043569 46 H 4.204355 4.648687 5.471314 2.622578 5.177063 47 H 3.462179 4.386394 6.569948 3.940150 5.954601 48 H 4.608863 3.467874 4.877597 3.358343 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442890 6.431321 0.000000 9 N 9.176967 11.266789 7.627290 0.000000 10 C 1.320828 1.357194 5.736808 9.953874 0.000000 11 C 2.201425 1.321532 5.663413 11.336407 2.085638 12 C 2.431784 3.599852 3.369545 10.035349 3.470243 13 C 3.293504 4.409261 2.965304 10.001555 4.286434 14 C 4.606505 5.891242 2.475555 10.044202 5.724078 15 C 5.734166 6.925581 3.169133 10.357294 6.776942 16 C 4.711402 6.427233 1.304397 8.888104 5.982480 17 C 6.029913 8.036480 2.305430 7.756005 7.345659 18 C 5.242480 7.366270 1.377543 6.858405 6.548466 19 C 8.244464 10.391845 6.482175 1.162487 9.106213 20 C 5.631038 7.867943 2.461142 5.389727 6.855048 21 C 6.548269 8.799757 3.730688 4.829853 7.728828 22 C 7.271390 9.522147 4.875022 3.508347 8.344810 23 C 7.191087 9.402593 5.085690 2.591201 8.171550 24 C 6.364150 8.534051 4.248325 3.508869 7.346160 25 C 5.531545 7.727927 2.867759 4.830973 6.646753 26 C 4.017550 4.363367 4.421440 11.335010 4.647084 27 C 4.389657 4.473329 5.177430 11.500563 4.769572 28 C 5.473563 5.047016 6.526685 12.813686 5.614660 29 C 6.165243 5.500873 7.201884 13.904813 6.287103 30 C 5.906955 5.407466 6.683474 13.777985 6.194145 31 C 4.901889 4.858127 5.358667 12.559367 5.423544 32 H 2.100222 2.150303 6.357773 9.659418 1.081906 33 H 3.230202 2.148954 6.155952 12.279594 3.145742 34 H 3.254511 5.039139 1.905311 8.155650 4.395753 35 H 5.082984 6.123223 3.320565 10.940957 6.138244 36 H 6.899889 8.926142 3.349440 7.712868 8.199925 37 H 6.920494 9.125601 4.072027 5.633698 8.125330 38 H 8.104751 10.336315 5.833599 3.491000 9.146926 39 H 6.620342 8.677982 4.888212 3.492307 7.481838 40 H 5.116024 7.206868 2.520823 5.645304 6.207872 41 H 4.181365 4.545571 4.920044 10.691873 4.576063 42 H 7.112465 6.226169 8.275213 14.906223 7.111652 43 H 6.703869 6.076751 7.445128 14.691533 6.962897 44 H 3.259710 3.955393 4.079930 10.964993 4.116297 45 H 2.521048 4.186135 2.760491 9.208788 3.749577 46 H 5.635028 6.959970 2.985495 9.629232 6.663200 47 H 6.634275 7.914948 3.468624 10.540134 7.738842 48 H 6.076766 6.932288 4.175757 11.318390 6.976617 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380066 1.552338 0.000000 14 C 4.787470 2.541599 1.563881 0.000000 15 C 5.883343 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965564 2.518981 1.503247 2.479215 17 C 7.207019 4.782682 4.811562 3.912246 4.669247 18 C 6.669695 4.379734 4.263789 3.667442 4.342920 19 C 10.375070 8.959014 8.918545 8.913518 9.256424 20 C 7.386593 5.359559 5.275881 4.929712 5.473904 21 C 8.379737 6.405337 6.522707 6.142177 6.763162 22 C 9.259293 7.483790 7.588274 7.339734 7.878724 23 C 9.257287 7.670901 7.619829 7.537240 7.927620 24 C 8.368523 6.824755 6.587706 6.593361 6.867892 25 C 7.390836 5.626493 5.332576 5.231811 5.558156 26 C 3.299847 2.514513 1.523586 2.534755 2.994818 27 C 3.724561 3.582689 2.532715 3.619722 3.661289 28 C 4.385775 4.722855 3.806966 4.766734 4.653835 29 C 4.687433 5.082011 4.350900 5.121835 5.092997 30 C 4.351263 4.392920 3.848365 4.420314 4.634087 31 C 3.660242 3.108411 2.562013 3.123696 3.613550 32 H 3.130640 4.457051 5.211504 6.628398 7.627682 33 H 1.081162 2.855833 3.585868 4.860545 5.904549 34 H 4.398181 2.662018 1.921868 2.469772 3.061715 35 H 4.898871 2.735721 2.167480 1.093485 2.153864 36 H 8.125466 5.740496 5.870845 4.948535 5.668847 37 H 8.625377 6.561812 6.816729 6.309097 7.040290 38 H 10.098903 8.346773 8.551113 8.270983 8.856987 39 H 8.615785 7.279953 6.927922 7.069106 7.210606 40 H 6.837879 5.136488 4.613984 4.607240 4.787253 41 H 4.019455 3.824101 2.724671 3.859932 3.813253 42 H 5.519605 6.130018 5.434766 6.172653 6.057070 43 H 4.996342 5.073721 4.697679 5.095524 5.347248 44 H 2.718731 1.091196 2.188470 2.809997 4.220991 45 H 3.299555 1.091388 2.176343 2.732622 4.175845 46 H 6.069178 4.220269 2.783100 2.168432 1.092506 47 H 6.834502 4.706990 3.511145 2.170116 1.092910 48 H 5.863059 4.236843 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607089 5.695922 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719444 3.025702 2.501347 3.715869 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423367 23 C 6.322708 5.203252 4.267216 1.428714 2.798527 24 C 5.541160 4.942215 3.762450 2.451143 2.423824 25 C 4.158090 3.762403 2.485259 3.716555 1.401822 26 C 3.860721 6.240603 5.749113 10.280740 6.755624 27 C 4.868213 7.229869 6.544556 10.511702 7.359633 28 C 6.122552 8.522671 7.897233 11.845928 8.739210 29 C 6.573673 8.983930 8.545517 12.897396 9.538583 30 C 5.869203 8.214722 7.958899 12.719312 9.088070 31 C 4.527933 6.853052 6.606897 11.479758 7.760380 32 H 6.768709 7.947574 7.061837 8.905596 7.158348 33 H 5.721193 7.616131 7.214111 11.288168 8.079309 34 H 2.422901 4.170341 3.155134 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215254 6.603772 2.939270 37 H 4.825917 2.737540 2.728298 4.581525 2.162658 38 H 6.862915 5.066091 4.646227 2.674003 3.406726 39 H 6.183363 5.881617 4.632053 2.674490 3.407309 40 H 3.779870 4.033603 2.685883 4.591029 2.151809 41 H 4.884955 7.125618 6.264540 9.746006 6.892772 42 H 7.638022 10.050821 9.622081 13.914805 10.608963 43 H 6.515101 8.776842 8.662126 13.614711 9.866075 44 H 3.376570 5.132998 5.001281 9.872367 6.121686 45 H 2.554307 3.921042 3.532117 8.118770 4.475657 46 H 2.763849 4.791636 4.182425 8.565458 5.078066 47 H 2.689322 4.480389 4.393037 9.430279 5.579061 48 H 3.434345 5.703689 5.399192 10.233740 6.521345 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029831 9.069979 9.021705 7.912370 6.702409 27 C 8.693018 9.599555 9.351460 8.128510 7.044674 28 C 10.075776 10.982448 10.709935 9.465146 8.405919 29 C 10.838886 11.845207 11.698925 10.508782 9.368200 30 C 10.322992 11.429347 11.445988 10.350515 9.120807 31 C 8.969669 10.099942 10.178106 9.135068 7.873480 32 H 7.941588 8.390476 8.112836 7.341163 6.832701 33 H 9.098798 10.063492 10.119946 9.215149 8.157268 34 H 5.100689 5.995079 5.839871 4.722016 3.527787 35 H 6.800796 8.069973 8.397398 7.540829 6.166309 36 H 2.928286 4.248914 5.272152 5.287099 4.290821 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243776 9.035658 8.656318 7.381299 6.398791 42 H 11.916167 12.911434 12.736227 11.525502 10.406925 43 H 11.054656 12.213213 12.312801 11.263169 10.000820 44 H 7.088477 8.245572 8.554954 7.776892 6.541053 45 H 5.419265 6.517909 6.812212 6.091282 4.901703 46 H 6.433154 7.420166 7.299479 6.144441 4.914585 47 H 6.774094 7.930473 8.086525 7.124190 5.812719 48 H 7.825951 8.928225 8.927632 7.816049 6.534582 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616404 5.599603 6.416984 7.179982 7.193833 33 H 3.148729 3.672872 4.081481 4.071355 3.593905 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294801 8.306128 9.593836 10.024555 9.210669 37 H 8.335348 9.139782 10.509588 11.159091 10.518739 38 H 10.049391 10.624542 12.009651 12.843038 12.381070 39 H 8.133818 8.164837 9.447055 10.583144 10.566948 40 H 5.881188 6.106832 7.445602 8.456936 8.301558 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741849 3.991596 4.930179 4.986495 4.051491 45 H 3.459967 4.486532 5.711442 6.135411 5.431572 46 H 3.321371 3.651439 4.732415 5.437935 5.220948 47 H 4.003991 4.723037 5.635122 5.956183 5.402030 48 H 2.662835 3.187478 3.923734 4.232052 3.844456 31 32 33 34 35 31 C 0.000000 32 H 6.461376 0.000000 33 H 3.094392 4.161930 0.000000 34 H 4.431121 5.027117 4.973631 0.000000 35 H 2.829543 7.117576 4.765968 3.474297 0.000000 36 H 7.850976 8.752868 8.539035 5.212959 5.205185 37 H 9.141977 8.404753 9.278286 5.630733 6.814895 38 H 11.035592 9.150759 10.906181 7.019710 8.938895 39 H 9.429025 7.387324 9.488432 5.010048 8.078566 40 H 7.113665 6.460613 7.566611 2.739859 5.624313 41 H 3.368901 5.262036 4.237093 3.170741 4.520415 42 H 3.389606 7.959793 4.838325 6.929723 6.060563 43 H 2.135761 7.983185 4.096213 6.552580 4.572747 44 H 2.806691 5.154059 2.676409 3.641912 2.556701 45 H 4.104508 4.599349 3.786176 2.555165 3.024895 46 H 4.246024 7.406215 6.245711 2.639168 3.062188 47 H 4.424282 8.587441 6.821979 3.870534 2.512195 48 H 3.062411 7.870323 5.725523 3.736728 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305442 0.000000 38 H 4.707911 2.456627 0.000000 39 H 6.301669 4.959124 4.305556 0.000000 40 H 4.763500 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801396 10.082413 7.315696 5.415813 42 H 11.087558 12.242218 13.914571 11.558336 9.475498 43 H 9.723628 11.167222 13.133713 11.531809 9.223293 44 H 6.023642 7.103514 9.054883 8.290302 6.096571 45 H 4.826164 5.525915 7.338577 6.660629 4.587248 46 H 5.803043 6.868191 8.444837 6.372262 4.036925 47 H 5.371099 6.958230 8.858624 7.544169 5.157678 48 H 6.700428 8.105702 9.917322 8.081520 5.697103 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986485 4.529728 0.000000 45 H 4.562569 7.194422 6.082961 1.772368 0.000000 46 H 3.490515 6.393077 6.056212 4.762101 4.404144 47 H 4.891498 6.870123 5.981906 4.903609 4.822738 48 H 3.550662 5.128927 4.541803 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303223 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560783262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000037 0.000012 -0.000019 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1329 707. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 0.000000624 0.000000287 2 9 0.000000384 0.000001064 0.000000641 3 9 -0.000000311 0.000000439 -0.000000077 4 8 -0.000000073 -0.000000045 0.000000021 5 7 0.000000626 -0.000000252 0.000000724 6 7 0.000000459 -0.000000449 -0.000000142 7 7 0.000001342 -0.000000296 0.000000555 8 7 -0.000000073 -0.000000025 -0.000000112 9 7 -0.000000441 -0.000002074 -0.000001127 10 6 0.000000866 -0.000000684 0.000000433 11 6 0.000000612 -0.000000466 0.000000534 12 6 0.000000570 0.000000383 0.000000385 13 6 -0.000000031 0.000000410 0.000000162 14 6 -0.000000168 0.000000606 0.000000116 15 6 -0.000000613 0.000000855 -0.000000066 16 6 -0.000000307 0.000000377 0.000000202 17 6 -0.000000099 0.000000165 0.000000024 18 6 -0.000000118 -0.000000010 -0.000000305 19 6 -0.000000436 -0.000001677 -0.000001005 20 6 -0.000000203 -0.000000529 -0.000000464 21 6 -0.000000119 -0.000000729 -0.000000220 22 6 -0.000000183 -0.000001132 -0.000000515 23 6 -0.000000229 -0.000001388 -0.000000764 24 6 -0.000000427 -0.000001131 -0.000000703 25 6 -0.000000374 -0.000000716 -0.000000633 26 6 -0.000000010 0.000000546 0.000000193 27 6 -0.000000167 0.000000387 0.000000091 28 6 -0.000000218 0.000000664 0.000000067 29 6 -0.000000031 0.000000955 0.000000355 30 6 0.000000107 0.000001122 0.000000622 31 6 0.000000099 0.000000949 0.000000448 32 1 0.000000962 -0.000001045 0.000000236 33 1 0.000000837 0.000000290 0.000000601 34 1 -0.000000101 -0.000000153 -0.000000183 35 1 -0.000000008 0.000000901 0.000000334 36 1 -0.000000064 0.000000171 0.000000038 37 1 0.000000046 -0.000000602 -0.000000177 38 1 -0.000000086 -0.000001275 -0.000000539 39 1 -0.000000588 -0.000001270 -0.000000955 40 1 -0.000000458 -0.000000576 -0.000000554 41 1 -0.000000282 0.000000122 -0.000000130 42 1 -0.000000071 0.000001136 0.000000396 43 1 0.000000250 0.000001414 0.000000723 44 1 0.000000586 0.000000420 0.000000646 45 1 0.000000482 0.000000006 0.000000256 46 1 -0.000000689 0.000000537 -0.000000273 47 1 -0.000000688 0.000001003 -0.000000101 48 1 -0.000000596 0.000000979 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000072 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= -4.68D-11 DEPred=-3.59D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.04100288D-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= 1.87791273D-03 Quartic linear search produced a step of -0.20158. Iteration 1 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 -0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 -0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 -0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 -0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 -0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 -0.00000 0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 -0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 -0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 -0.00000 0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 -0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 -0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 -0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 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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 0.000011 0.000004 NO Predicted change in Energy=-1.147678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976737 6.695592 2 9 0 -1.994329 10.815297 2.800163 3 9 0 2.387443 9.359511 -0.035668 4 8 0 1.081010 8.426306 4.480077 5 7 0 1.111715 11.204396 5.090343 6 7 0 2.122932 10.931872 5.939905 7 7 0 2.690417 12.624106 4.552355 8 7 0 -0.489787 7.380846 6.490490 9 7 0 3.765616 4.212184 11.970150 10 6 0 3.042696 11.808007 5.577956 11 6 0 1.467044 12.210295 4.272058 12 6 0 -0.110324 10.433971 5.116352 13 6 0 -0.055210 9.193688 4.184463 14 6 0 -1.352945 8.342989 4.379184 15 6 0 -1.366342 7.119116 3.456256 16 6 0 -1.476125 7.894293 5.808607 17 6 0 -2.183975 7.277361 8.050627 18 6 0 -0.864730 7.031728 7.769223 19 6 0 2.980438 4.692234 11.259923 20 6 0 0.122832 6.437031 8.679355 21 6 0 -0.115397 6.360122 10.059242 22 6 0 0.815466 5.786447 10.908639 23 6 0 2.015153 5.281924 10.387160 24 6 0 2.268639 5.359931 9.011452 25 6 0 1.327983 5.932971 8.170790 26 6 0 0.069231 9.646553 2.735069 27 6 0 1.185632 9.289130 1.978597 28 6 0 1.300309 9.719495 0.666070 29 6 0 0.336656 10.505365 0.054538 30 6 0 -0.781835 10.868905 0.796901 31 6 0 -0.894622 10.438575 2.108516 32 1 0 4.000351 11.863034 6.078344 33 1 0 0.811813 12.606970 3.509017 34 1 0 0.897435 7.979326 5.329613 35 1 0 -2.211481 8.977548 4.142625 36 1 0 -2.733968 7.070029 8.957430 37 1 0 -1.029270 6.766784 10.479637 38 1 0 0.623745 5.733927 11.974884 39 1 0 3.196982 4.969259 8.608647 40 1 0 1.518800 5.987042 7.104850 41 1 0 1.958426 8.674991 2.423766 42 1 0 0.460295 10.822976 -0.974642 43 1 0 -1.568513 11.481844 0.371007 44 1 0 -0.941636 11.084343 4.839503 45 1 0 -0.251102 10.109700 6.148901 46 1 0 -0.485582 6.498866 3.638247 47 1 0 -2.260918 6.517500 3.635824 48 1 0 -1.365826 7.427485 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916607 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441522 3.878638 5.595273 2.844496 0.000000 6 N 5.931768 5.179132 6.184639 3.081324 1.348549 7 N 7.626901 5.318723 5.639090 4.496326 2.190276 8 N 2.553697 5.260951 7.401642 2.757200 4.375472 9 N 9.342769 12.683325 13.135220 9.003729 10.161987 10 C 7.212085 5.837228 6.159324 4.060721 2.081057 11 C 6.590534 4.011683 5.246961 3.809313 1.344501 12 C 4.083912 3.009920 5.825514 2.419678 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874924 2.437470 3.842909 15 C 3.712537 3.806124 5.594980 2.957446 5.049804 16 C 1.734592 4.225107 7.157483 2.930353 4.262581 17 C 1.713029 6.334061 9.519526 4.972829 5.920005 18 C 2.540625 6.346885 8.769922 4.068075 5.337967 19 C 8.183117 11.567530 12.236237 7.969783 9.163193 20 C 3.979654 7.629973 9.466836 4.744392 6.048691 21 C 4.695208 8.721995 10.824405 6.068574 7.047180 22 C 6.069209 9.946440 11.619628 6.954551 7.955784 23 C 6.759191 10.210617 11.198244 6.756730 7.996759 24 C 6.292587 9.301291 9.892478 5.598793 7.132415 25 C 4.977813 7.982387 8.955980 4.460838 6.109325 26 C 5.260948 2.372442 3.624015 2.357488 3.010144 27 C 6.418414 3.621645 2.346607 2.648172 3.654678 28 C 7.588212 4.075509 1.343088 4.033247 4.670620 29 C 7.835509 3.614970 2.350925 4.945901 5.142830 30 C 6.922660 2.342237 3.607737 4.796067 4.704437 31 C 5.602349 1.352646 4.066185 3.684650 3.674665 32 H 7.999593 6.912338 6.800753 4.784152 3.123167 33 H 6.771549 3.403968 5.058991 4.300392 2.134888 34 H 4.096397 4.775264 5.736835 0.977345 3.241025 35 H 2.843643 2.286193 6.225281 3.355329 4.111040 36 H 2.447689 7.244725 10.599358 6.036575 6.843730 37 H 4.419062 8.734765 11.356399 6.572824 7.302103 38 H 6.765844 10.809724 12.669209 7.976850 8.806875 39 H 7.118188 9.739834 9.729021 5.785638 7.456791 40 H 4.922030 7.361009 7.944500 3.609862 5.607561 41 H 6.555249 4.510749 2.588713 2.249471 3.771664 42 H 8.869205 4.502709 2.595631 5.990265 6.111782 43 H 7.364437 2.554682 4.507690 5.765478 5.434403 44 H 4.146597 2.310726 6.150212 3.359382 2.072097 45 H 3.494416 3.840671 6.765619 2.719065 2.043569 46 H 4.204344 4.648686 5.471308 2.622578 5.177061 47 H 3.462165 4.386394 6.569941 3.940150 5.954601 48 H 4.608856 3.467873 4.877590 3.358343 5.253442 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442885 6.431317 0.000000 9 N 9.176954 11.266773 7.627290 0.000000 10 C 1.320828 1.357194 5.736803 9.953858 0.000000 11 C 2.201424 1.321532 5.663409 11.336395 2.085638 12 C 2.431784 3.599852 3.369543 10.035343 3.470243 13 C 3.293502 4.409260 2.965302 10.001551 4.286433 14 C 4.606505 5.891242 2.475555 10.044202 5.724078 15 C 5.734165 6.925579 3.169136 10.357299 6.776941 16 C 4.711404 6.427236 1.304398 8.888104 5.982482 17 C 6.029929 8.036498 2.305430 7.756005 7.345676 18 C 5.242485 7.366275 1.377543 6.858405 6.548471 19 C 8.244452 10.391832 6.482175 1.162487 9.106199 20 C 5.631037 7.867943 2.461142 5.389727 6.855047 21 C 6.548278 8.799767 3.730688 4.829853 7.728837 22 C 7.271395 9.522152 4.875022 3.508347 8.344814 23 C 7.191078 9.402584 5.085690 2.591201 8.171539 24 C 6.364130 8.534031 4.248325 3.508869 7.346138 25 C 5.531528 7.727910 2.867759 4.830973 6.646734 26 C 4.017550 4.363367 4.421438 11.335006 4.647084 27 C 4.389657 4.473329 5.177428 11.500558 4.769572 28 C 5.473564 5.047017 6.526683 12.813682 5.614661 29 C 6.165244 5.500874 7.201882 13.904809 6.287104 30 C 5.906955 5.407467 6.683472 13.777980 6.194145 31 C 4.901889 4.858128 5.358665 12.559363 5.423544 32 H 2.100222 2.150303 6.357768 9.659399 1.081906 33 H 3.230202 2.148954 6.155949 12.279583 3.145742 34 H 3.254508 5.039136 1.905308 8.155646 4.395750 35 H 5.082984 6.123223 3.320565 10.940957 6.138244 36 H 6.899910 8.926165 3.349440 7.712869 8.199947 37 H 6.920513 9.125622 4.072028 5.633698 8.125350 38 H 8.104762 10.336326 5.833599 3.491000 9.146937 39 H 6.620311 8.677949 4.888212 3.492307 7.481802 40 H 5.115996 7.206840 2.520824 5.645303 6.207842 41 H 4.181365 4.545571 4.920041 10.691868 4.576063 42 H 7.112466 6.226171 8.275210 14.906219 7.111654 43 H 6.703869 6.076752 7.445126 14.691529 6.962898 44 H 3.259710 3.955394 4.079928 10.964986 4.116298 45 H 2.521048 4.186136 2.760489 9.208782 3.749577 46 H 5.635026 6.959967 2.985498 9.629237 6.663198 47 H 6.634275 7.914946 3.468629 10.540142 7.738841 48 H 6.076764 6.932285 4.175760 11.318394 6.976615 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380065 1.552338 0.000000 14 C 4.787470 2.541600 1.563881 0.000000 15 C 5.883341 3.914302 2.559922 1.532918 0.000000 16 C 5.445282 2.965568 2.518982 1.503247 2.479215 17 C 7.207036 4.782697 4.811567 3.912246 4.669240 18 C 6.669700 4.379739 4.263790 3.667442 4.342918 19 C 10.375060 8.959008 8.918542 8.913518 9.256429 20 C 7.386593 5.359560 5.275880 4.929712 5.473905 21 C 8.379746 6.405344 6.522710 6.142177 6.763161 22 C 9.259297 7.483793 7.588275 7.339734 7.878725 23 C 9.257280 7.670897 7.619827 7.537240 7.927624 24 C 8.368506 6.824745 6.587700 6.593361 6.867898 25 C 7.390822 5.626484 5.332570 5.231811 5.558162 26 C 3.299846 2.514513 1.523586 2.534754 2.994815 27 C 3.724561 3.582690 2.532715 3.619720 3.661285 28 C 4.385776 4.722856 3.806967 4.766733 4.653830 29 C 4.687433 5.082012 4.350900 5.121834 5.092992 30 C 4.351264 4.392920 3.848365 4.420313 4.634084 31 C 3.660242 3.108411 2.562013 3.123695 3.613547 32 H 3.130640 4.457050 5.211503 6.628397 7.627680 33 H 1.081162 2.855833 3.585867 4.860545 5.904547 34 H 4.398178 2.662018 1.921868 2.469773 3.061718 35 H 4.898872 2.735721 2.167480 1.093485 2.153864 36 H 8.125488 5.740514 5.870851 4.948535 5.668838 37 H 8.625395 6.561825 6.816735 6.309098 7.040287 38 H 10.098912 8.346780 8.551116 8.270984 8.856987 39 H 8.615758 7.279937 6.927912 7.069106 7.210614 40 H 6.837855 5.136472 4.613973 4.607240 4.787262 41 H 4.019454 3.824102 2.724671 3.859930 3.813249 42 H 5.519606 6.130019 5.434767 6.172651 6.057065 43 H 4.996343 5.073721 4.697679 5.095523 5.347245 44 H 2.718732 1.091196 2.188470 2.809998 4.220991 45 H 3.299555 1.091388 2.176343 2.732623 4.175846 46 H 6.069175 4.220269 2.783099 2.168432 1.092506 47 H 6.834501 4.706990 3.511144 2.170116 1.092910 48 H 5.863056 4.236842 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607089 5.695922 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719444 3.025702 2.501347 3.715869 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541161 4.942216 3.762451 2.451143 2.423824 25 C 4.158090 3.762403 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749113 10.280736 6.755623 27 C 4.868213 7.229870 6.544555 10.511698 7.359631 28 C 6.122551 8.522672 7.897232 11.845924 8.739208 29 C 6.573673 8.983931 8.545516 12.897392 9.538581 30 C 5.869203 8.214726 7.958899 12.719308 9.088069 31 C 4.527934 6.853056 6.606898 11.479755 7.760379 32 H 6.768711 7.947590 7.061841 8.905580 7.158346 33 H 5.721197 7.616147 7.214117 11.288159 8.079309 34 H 2.422901 4.170343 3.155133 7.093127 3.768217 35 H 2.118887 4.261909 4.330377 9.796727 5.699575 36 H 3.489509 1.080635 2.215255 6.603773 2.939271 37 H 4.825917 2.737540 2.728298 4.581524 2.162659 38 H 6.862916 5.066091 4.646227 2.674004 3.406726 39 H 6.183363 5.881618 4.632053 2.674490 3.407309 40 H 3.779871 4.033604 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264538 9.746001 6.892769 42 H 7.638021 10.050822 9.622081 13.914801 10.608961 43 H 6.515101 8.776846 8.662127 13.614707 9.866074 44 H 3.376574 5.133014 5.001286 9.872361 6.121688 45 H 2.554312 3.921060 3.532124 8.118765 4.475659 46 H 2.763848 4.791627 4.182423 8.565463 5.078066 47 H 2.689320 4.480378 4.393036 9.430286 5.579063 48 H 3.434345 5.703684 5.399191 10.233744 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029833 9.069980 9.021702 7.912364 6.702403 27 C 8.693019 9.599556 9.351457 8.128503 7.044667 28 C 10.075777 10.982448 10.709932 9.465139 8.405912 29 C 10.838887 11.845208 11.698922 10.508775 9.368194 30 C 10.322994 11.429348 11.445985 10.350508 9.120801 31 C 8.969671 10.099943 10.178103 9.135062 7.873475 32 H 7.941597 8.390480 8.112824 7.341137 6.832680 33 H 9.098806 10.063496 10.119940 9.215134 8.157256 34 H 5.100690 5.995079 5.839868 4.722009 3.527780 35 H 6.800796 8.069974 8.397398 7.540829 6.166309 36 H 2.928287 4.248915 5.272153 5.287100 4.290821 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243777 9.035658 8.656314 7.381291 6.398783 42 H 11.916168 12.911435 12.736224 11.525495 10.406919 43 H 11.054658 12.213214 12.312798 11.263163 10.000815 44 H 7.088484 8.245576 8.554950 7.776883 6.541045 45 H 5.419273 6.517913 6.812208 6.091272 4.901695 46 H 6.433153 7.420166 7.299483 6.144448 4.914591 47 H 6.774092 7.930474 8.086530 7.124200 5.812728 48 H 7.825951 8.928226 8.927635 7.816054 6.534586 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616403 5.599603 6.416985 7.179984 7.193833 33 H 3.148728 3.672871 4.081481 4.071356 3.593905 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039861 4.996958 5.053680 4.100608 36 H 7.294805 8.306130 9.593838 10.024558 9.210674 37 H 8.335353 9.139787 10.509593 11.159096 10.518745 38 H 10.049394 10.624545 12.009653 12.843040 12.381072 39 H 8.133808 8.164826 9.447044 10.583134 10.566938 40 H 5.881178 6.106821 7.445592 8.456926 8.301550 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741849 3.991596 4.930180 4.986495 4.051491 45 H 3.459967 4.486533 5.711442 6.135411 5.431572 46 H 3.321368 3.651434 4.732409 5.437930 5.220944 47 H 4.003988 4.723033 5.635117 5.956178 5.402026 48 H 2.662833 3.187473 3.923728 4.232046 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461376 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027114 4.973629 0.000000 35 H 2.829543 7.117576 4.765969 3.474298 0.000000 36 H 7.850982 8.752890 8.539057 5.212962 5.205187 37 H 9.141982 8.404774 9.278303 5.630737 6.814897 38 H 11.035595 9.150771 10.906191 7.019712 8.938896 39 H 9.429016 7.387284 9.488408 5.010039 8.078564 40 H 7.113656 6.460580 7.566591 2.739846 5.624313 41 H 3.368901 5.262036 4.237092 3.170741 4.520414 42 H 3.389606 7.959795 4.838325 6.929723 6.060562 43 H 2.135761 7.983186 4.096213 6.552580 4.572746 44 H 2.806691 5.154060 2.676410 3.641911 2.556702 45 H 4.104508 4.599349 3.786176 2.555164 3.024896 46 H 4.246021 7.406212 6.245708 2.639170 3.062187 47 H 4.424280 8.587440 6.821978 3.870536 2.512196 48 H 3.062408 7.870321 5.725520 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305442 0.000000 38 H 4.707911 2.456627 0.000000 39 H 6.301670 4.959124 4.305556 0.000000 40 H 4.763501 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801400 10.082415 7.315684 5.415800 42 H 11.087560 12.242222 13.914574 11.558326 9.475489 43 H 9.723634 11.167227 13.133716 11.531800 9.223285 44 H 6.023661 7.103528 9.054890 8.290287 6.096558 45 H 4.826185 5.525931 7.338585 6.660614 4.587233 46 H 5.803032 6.868187 8.444836 6.372272 4.036935 47 H 5.371086 6.958224 8.858622 7.544183 5.157692 48 H 6.700420 8.105699 9.917322 8.081527 5.697110 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477848 5.986485 4.529728 0.000000 45 H 4.562569 7.194422 6.082960 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762100 4.404145 47 H 4.891494 6.870117 5.981903 4.903610 4.822739 48 H 3.550658 5.128921 4.541799 4.411930 4.736223 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303220 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560551933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000001 -0.000005 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2932 2794. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3275 1746. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 0.000000612 0.000000189 2 9 0.000000310 0.000001082 0.000000645 3 9 -0.000000356 0.000000472 -0.000000056 4 8 -0.000000094 0.000000006 -0.000000091 5 7 0.000000734 0.000000067 0.000000341 6 7 0.000000709 -0.000000576 0.000000366 7 7 0.000000815 -0.000000437 0.000000419 8 7 -0.000000269 -0.000000026 -0.000000102 9 7 -0.000000455 -0.000002059 -0.000001137 10 6 0.000000850 -0.000000799 0.000000410 11 6 0.000000858 -0.000000103 0.000000456 12 6 0.000000410 0.000000095 0.000000376 13 6 0.000000004 0.000000353 0.000000100 14 6 -0.000000127 0.000000666 0.000000167 15 6 -0.000000579 0.000000758 -0.000000094 16 6 -0.000000111 0.000000383 0.000000027 17 6 0.000000050 0.000000241 0.000000085 18 6 -0.000000122 -0.000000179 -0.000000108 19 6 -0.000000290 -0.000001799 -0.000000868 20 6 -0.000000226 -0.000000495 -0.000000351 21 6 -0.000000110 -0.000000806 -0.000000424 22 6 -0.000000228 -0.000001043 -0.000000534 23 6 -0.000000366 -0.000001304 -0.000000810 24 6 -0.000000462 -0.000001151 -0.000000851 25 6 -0.000000399 -0.000000629 -0.000000522 26 6 0.000000021 0.000000548 0.000000232 27 6 -0.000000182 0.000000410 0.000000054 28 6 -0.000000165 0.000000595 0.000000140 29 6 -0.000000051 0.000000983 0.000000353 30 6 0.000000121 0.000001137 0.000000520 31 6 0.000000170 0.000000934 0.000000506 32 1 0.000000942 -0.000001055 0.000000232 33 1 0.000000890 0.000000212 0.000000730 34 1 -0.000000154 -0.000000104 -0.000000171 35 1 -0.000000004 0.000000909 0.000000373 36 1 -0.000000014 0.000000196 0.000000069 37 1 0.000000060 -0.000000564 -0.000000173 38 1 -0.000000044 -0.000001258 -0.000000519 39 1 -0.000000581 -0.000001317 -0.000000937 40 1 -0.000000484 -0.000000622 -0.000000581 41 1 -0.000000269 0.000000133 -0.000000147 42 1 -0.000000068 0.000001134 0.000000402 43 1 0.000000241 0.000001414 0.000000727 44 1 0.000000631 0.000000480 0.000000609 45 1 0.000000475 -0.000000036 0.000000352 46 1 -0.000000726 0.000000551 -0.000000295 47 1 -0.000000711 0.000000999 -0.000000089 48 1 -0.000000606 0.000000993 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000029 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= 1.09D-11 DEPred=-1.15D-11 R=-9.51D-01 Trust test=-9.51D-01 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.48648340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 -0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 0.00000 0.00000 -0.00000 -0.00000 1.96622 A16 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 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2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 0.00000 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0.01503 0.00000 0.00000 0.00000 0.00000 0.01503 D103 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.781428D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976753 6.695598 2 9 0 -1.994332 10.815296 2.800160 3 9 0 2.387438 9.359506 -0.035672 4 8 0 1.081008 8.426308 4.480075 5 7 0 1.111717 11.204393 5.090344 6 7 0 2.122923 10.931873 5.939921 7 7 0 2.690433 12.624088 4.552357 8 7 0 -0.489789 7.380846 6.490490 9 7 0 3.765620 4.212184 11.970147 10 6 0 3.042695 11.808000 5.577973 11 6 0 1.467061 12.210279 4.272050 12 6 0 -0.110325 10.433973 5.116348 13 6 0 -0.055212 9.193690 4.184461 14 6 0 -1.352947 8.342990 4.379184 15 6 0 -1.366347 7.119117 3.456258 16 6 0 -1.476125 7.894297 5.808608 17 6 0 -2.183971 7.277377 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980441 4.692234 11.259921 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115409 6.360096 10.059238 22 6 0 0.815455 5.786420 10.908635 23 6 0 2.015156 5.281925 10.387159 24 6 0 2.268653 5.359961 9.011454 25 6 0 1.327997 5.933001 8.170794 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978593 28 6 0 1.300304 9.719492 0.666066 29 6 0 0.336651 10.505362 0.054534 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894626 10.438574 2.108513 32 1 0 4.000345 11.863027 6.078371 33 1 0 0.811841 12.606948 3.508997 34 1 0 0.897434 7.979328 5.329611 35 1 0 -2.211483 8.977550 4.142627 36 1 0 -2.733962 7.070055 8.957440 37 1 0 -1.029292 6.766734 10.479633 38 1 0 0.623725 5.733877 11.974877 39 1 0 3.197006 4.969310 8.608651 40 1 0 1.518823 5.987093 7.104857 41 1 0 1.958422 8.674989 2.423762 42 1 0 0.460290 10.822972 -0.974646 43 1 0 -1.568517 11.481842 0.371004 44 1 0 -0.941634 11.084348 4.839496 45 1 0 -0.251108 10.109703 6.148897 46 1 0 -0.485586 6.498866 3.638247 47 1 0 -2.260922 6.517501 3.635828 48 1 0 -1.365833 7.427484 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441511 3.878645 5.595276 2.844491 0.000000 6 N 5.931749 5.179139 6.184660 3.081329 1.348549 7 N 7.626890 5.318735 5.639088 4.496313 2.190275 8 N 2.553697 5.260954 7.401643 2.757202 4.375470 9 N 9.342770 12.683328 13.135220 9.003731 10.161982 10 C 7.212068 5.837238 6.159342 4.060718 2.081057 11 C 6.590528 4.011693 5.246949 3.809298 1.344500 12 C 4.083904 3.009920 5.825514 2.419677 1.444857 13 C 4.031215 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002831 5.874925 2.437470 3.842909 15 C 3.712541 3.806123 5.594981 2.957448 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262577 17 C 1.713029 6.334059 9.519526 4.972828 5.919994 18 C 2.540625 6.346886 8.769922 4.068076 5.337961 19 C 8.183118 11.567533 12.236237 7.969784 9.163188 20 C 3.979654 7.629974 9.466836 4.744394 6.048686 21 C 4.695207 8.722006 10.824413 6.068584 7.047195 22 C 6.069209 9.946450 11.619636 6.954560 7.955797 23 C 6.759192 10.210619 11.198244 6.756731 7.996754 24 C 6.292589 9.301286 9.892470 5.598784 7.132391 25 C 4.977815 7.982380 8.955972 4.460828 6.109298 26 C 5.260945 2.372442 3.624015 2.357488 3.010148 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033246 4.670625 29 C 7.835508 3.614969 2.350925 4.945901 5.142835 30 C 6.922659 2.342237 3.607737 4.796067 4.704444 31 C 5.602347 1.352646 4.066185 3.684650 3.674671 32 H 7.999572 6.912349 6.800780 4.784153 3.123167 33 H 6.771549 3.403979 5.058959 4.300372 2.134888 34 H 4.096395 4.775264 5.736834 0.977344 3.241020 35 H 2.843640 2.286194 6.225283 3.355329 4.111041 36 H 2.447688 7.244721 10.599358 6.036573 6.843714 37 H 4.419060 8.734785 11.356415 6.572842 7.302135 38 H 6.765842 10.809740 12.669221 7.976863 8.806899 39 H 7.118191 9.739822 9.729006 5.785623 7.456754 40 H 4.922034 7.360993 7.944483 3.609838 5.607514 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111788 43 H 7.364435 2.554682 4.507690 5.765478 5.434410 44 H 4.146594 2.310726 6.150209 3.359381 2.072098 45 H 3.494403 3.840668 6.765620 2.719066 2.043568 46 H 4.204350 4.648686 5.471308 2.622580 5.177060 47 H 3.462171 4.386394 6.569943 3.940151 5.954600 48 H 4.608859 3.467872 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431310 0.000000 9 N 9.176944 11.266755 7.627291 0.000000 10 C 1.320828 1.357194 5.736795 9.953840 0.000000 11 C 2.201424 1.321532 5.663405 11.336384 2.085638 12 C 2.431784 3.599852 3.369546 10.035346 3.470243 13 C 3.293508 4.409257 2.965304 10.001553 4.286435 14 C 4.606505 5.891240 2.475555 10.044203 5.724077 15 C 5.734169 6.925576 3.169135 10.357299 6.776942 16 C 4.711396 6.427231 1.304398 8.888105 5.982474 17 C 6.029907 8.036483 2.305430 7.756007 7.345654 18 C 5.242471 7.366264 1.377543 6.858406 6.548456 19 C 8.244442 10.391815 6.482176 1.162487 9.106181 20 C 5.631025 7.867930 2.461142 5.389728 6.855031 21 C 6.548286 8.799778 3.730692 4.829853 7.728844 22 C 7.271401 9.522159 4.875024 3.508347 8.344817 23 C 7.191068 9.402567 5.085690 2.591201 8.171521 24 C 6.364100 8.533990 4.248322 3.508869 7.346097 25 C 5.531493 7.727869 2.867755 4.830974 6.646692 26 C 4.017562 4.363368 4.421440 11.335008 4.647094 27 C 4.389675 4.473327 5.177429 11.500560 4.769585 28 C 5.473583 5.047019 6.526684 12.813683 5.614679 29 C 6.165262 5.500882 7.201883 13.904810 6.287123 30 C 5.906970 5.407479 6.683474 13.777982 6.194162 31 C 4.901900 4.858137 5.358667 12.559365 5.423557 32 H 2.100222 2.150303 6.357759 9.659375 1.081906 33 H 3.230202 2.148954 6.155947 12.279575 3.145742 34 H 3.254508 5.039123 1.905310 8.155648 4.395743 35 H 5.082983 6.123226 3.320565 10.940957 6.138245 36 H 6.899883 8.926146 3.349440 7.712872 8.199920 37 H 6.920537 9.125653 4.072035 5.633697 8.125375 38 H 8.104779 10.336347 5.833603 3.491000 9.146954 39 H 6.620267 8.677890 4.888207 3.492308 7.481745 40 H 5.115942 7.206776 2.520816 5.645304 6.207779 41 H 4.181382 4.545563 4.920042 10.691869 4.576074 42 H 7.112485 6.226180 8.275212 14.906220 7.111674 43 H 6.703882 6.076767 7.445128 14.691531 6.962915 44 H 3.259707 3.955396 4.079935 10.964993 4.116297 45 H 2.521043 4.186136 2.760492 9.208789 3.749574 46 H 5.635031 6.959960 2.985497 9.629238 6.663198 47 H 6.634276 7.914944 3.468626 10.540141 7.738841 48 H 6.076772 6.932285 4.175759 11.318395 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380059 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207028 4.782691 4.811565 3.912246 4.669243 18 C 6.669694 4.379740 4.263791 3.667442 4.342919 19 C 10.375049 8.959011 8.918544 8.913518 9.256429 20 C 7.386586 5.359562 5.275882 4.929713 5.473906 21 C 8.379762 6.405363 6.522721 6.142181 6.763158 22 C 9.259309 7.483810 7.588285 7.339738 7.878722 23 C 9.257270 7.670901 7.619829 7.537241 7.927624 24 C 8.368475 6.824734 6.587693 6.593359 6.867901 25 C 7.390789 5.626469 5.332561 5.231808 5.558166 26 C 3.299842 2.514513 1.523586 2.534754 2.994816 27 C 3.724550 3.582690 2.532715 3.619721 3.661286 28 C 4.385767 4.722856 3.806966 4.766733 4.653831 29 C 4.687431 5.082012 4.350900 5.121835 5.092993 30 C 4.351267 4.392920 3.848364 4.420314 4.634085 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211507 6.628396 7.627683 33 H 1.081162 2.855834 3.585857 4.860542 5.904539 34 H 4.398165 2.662018 1.921868 2.469772 3.061718 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125477 5.740505 5.870848 4.948534 5.668843 37 H 8.625431 6.561857 6.816755 6.309106 7.040283 38 H 10.098937 8.346805 8.551131 8.270988 8.856983 39 H 8.615710 7.279915 6.927898 7.069101 7.210618 40 H 6.837801 5.136441 4.613953 4.607234 4.787270 41 H 4.019438 3.824102 2.724671 3.859930 3.813249 42 H 5.519604 6.130019 5.434766 6.172652 6.057066 43 H 4.996351 5.073721 4.697679 5.095525 5.347246 44 H 2.718737 1.091196 2.188471 2.810001 4.220994 45 H 3.299557 1.091388 2.176342 2.732619 4.175844 46 H 6.069167 4.220269 2.783100 2.168432 1.092506 47 H 6.834497 4.706990 3.511145 2.170116 1.092910 48 H 5.863052 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267217 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511699 7.359632 28 C 6.122551 8.522671 7.897233 11.845925 8.739209 29 C 6.573673 8.983931 8.545517 12.897393 9.538582 30 C 5.869204 8.214725 7.958900 12.719310 9.088071 31 C 4.527934 6.853055 6.606899 11.479757 7.760381 32 H 6.768702 7.947565 7.061822 8.905556 7.158326 33 H 5.721196 7.616146 7.214115 11.288151 8.079306 34 H 2.422901 4.170342 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603776 2.939272 37 H 4.825923 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407309 40 H 3.779867 4.033610 2.685885 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050822 9.622082 13.914803 10.608962 43 H 6.515102 8.776845 8.662128 13.614709 9.866076 44 H 3.376579 5.133013 5.001291 9.872368 6.121694 45 H 2.554308 3.921050 3.532123 8.118771 4.475662 46 H 2.763849 4.791632 4.182425 8.565464 5.078068 47 H 2.689320 4.480382 4.393036 9.430285 5.579062 48 H 3.434345 5.703686 5.399192 10.233744 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029844 9.069989 9.021703 7.912357 6.702395 27 C 8.693029 9.599564 9.351458 8.128495 7.044658 28 C 10.075786 10.982456 10.709933 9.465132 8.405904 29 C 10.838897 11.845217 11.698923 10.508768 9.368186 30 C 10.323005 11.429357 11.445987 10.350502 9.120793 31 C 8.969682 10.099953 10.178105 9.135056 7.873467 32 H 7.941599 8.390478 8.112801 7.341091 6.832634 33 H 9.098826 10.063511 10.119933 9.215106 8.157226 34 H 5.100700 5.995088 5.839870 4.722002 3.527770 35 H 6.800800 8.069977 8.397398 7.540826 6.166305 36 H 2.928280 4.248911 5.272155 5.287107 4.290829 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243786 9.035666 8.656315 7.381283 6.398774 42 H 11.916178 12.911443 12.736225 11.525488 10.406911 43 H 11.054669 12.213223 12.312800 11.263156 10.000807 44 H 7.088506 8.245596 8.554957 7.776875 6.541035 45 H 5.419293 6.517932 6.812214 6.091263 4.901681 46 H 6.433150 7.420163 7.299484 6.144452 4.914597 47 H 6.774083 7.930466 8.086529 7.124206 5.812735 48 H 7.825949 8.928224 8.927636 7.816057 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616417 5.599622 6.417010 7.180008 7.193854 33 H 3.148713 3.672844 4.081453 4.071337 3.593898 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294803 8.306128 9.593836 10.024556 9.210672 37 H 8.335372 9.139804 10.509610 11.159114 10.518764 38 H 10.049408 10.624558 12.009666 12.843054 12.381087 39 H 8.133793 8.164811 9.447029 10.583119 10.566925 40 H 5.881159 6.106802 7.445574 8.456910 8.301533 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321368 3.651434 4.732409 5.437930 5.220944 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187475 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461392 0.000000 33 H 3.094387 4.161931 0.000000 34 H 4.431121 5.027109 4.973614 0.000000 35 H 2.829545 7.117577 4.765974 3.474297 0.000000 36 H 7.850979 8.752858 8.539054 5.212960 5.205184 37 H 9.142002 8.404795 9.278343 5.630754 6.814905 38 H 11.035610 9.150783 10.906219 7.019724 8.938901 39 H 9.429003 7.387220 9.488362 5.010025 8.078559 40 H 7.113639 6.460513 7.566539 2.739821 5.624306 41 H 3.368901 5.262054 4.237061 3.170741 4.520414 42 H 3.389606 7.959822 4.838307 6.929723 6.060564 43 H 2.135761 7.983206 4.096214 6.552580 4.572748 44 H 2.806689 5.154058 2.676418 3.641913 2.556705 45 H 4.104506 4.599345 3.786181 2.555167 3.024890 46 H 4.246021 7.406215 6.245694 2.639171 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062408 7.870330 5.725511 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305423 0.000000 38 H 4.707904 2.456626 0.000000 39 H 6.301680 4.959124 4.305557 0.000000 40 H 4.763512 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801417 10.082428 7.315668 5.415780 42 H 11.087559 12.242240 13.914587 11.558311 9.475472 43 H 9.723631 11.167247 13.133731 11.531787 9.223270 44 H 6.023657 7.103564 9.054918 8.290269 6.096533 45 H 4.826172 5.525965 7.338612 6.660595 4.587203 46 H 5.803039 6.868183 8.444831 6.372279 4.036948 47 H 5.371092 6.958211 8.858611 7.544193 5.157709 48 H 6.700424 8.105698 9.917319 8.081530 5.697116 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562571 7.194422 6.082958 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762103 4.404145 47 H 4.891495 6.870120 5.981904 4.903613 4.822736 48 H 3.550660 5.128923 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563035241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000025 -0.000001 0.000005 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3282. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2840 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3587 1031. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000081 0.000000609 0.000000288 2 9 0.000000319 0.000001082 0.000000667 3 9 -0.000000367 0.000000461 -0.000000044 4 8 -0.000000131 -0.000000019 -0.000000153 5 7 0.000000624 -0.000000248 0.000000462 6 7 0.000000604 -0.000000499 0.000000224 7 7 0.000001013 -0.000000405 0.000000480 8 7 -0.000000138 -0.000000017 -0.000000034 9 7 -0.000000503 -0.000002029 -0.000001190 10 6 0.000000855 -0.000000739 0.000000258 11 6 0.000000871 -0.000000100 0.000000651 12 6 0.000000520 0.000000222 0.000000361 13 6 0.000000107 0.000000295 0.000000261 14 6 -0.000000158 0.000000540 0.000000075 15 6 -0.000000580 0.000000834 -0.000000088 16 6 -0.000000060 0.000000468 0.000000153 17 6 -0.000000066 0.000000202 0.000000019 18 6 -0.000000176 -0.000000043 -0.000000285 19 6 -0.000000202 -0.000001856 -0.000000789 20 6 -0.000000207 -0.000000532 -0.000000370 21 6 -0.000000097 -0.000000707 -0.000000341 22 6 -0.000000184 -0.000001096 -0.000000505 23 6 -0.000000438 -0.000001264 -0.000000825 24 6 -0.000000454 -0.000001121 -0.000000870 25 6 -0.000000378 -0.000000764 -0.000000579 26 6 -0.000000035 0.000000560 0.000000257 27 6 -0.000000087 0.000000387 0.000000000 28 6 -0.000000202 0.000000650 0.000000064 29 6 -0.000000045 0.000000970 0.000000391 30 6 0.000000169 0.000001120 0.000000530 31 6 0.000000084 0.000000964 0.000000406 32 1 0.000000926 -0.000001057 0.000000220 33 1 0.000000839 0.000000245 0.000000679 34 1 -0.000000197 -0.000000119 -0.000000135 35 1 -0.000000028 0.000000939 0.000000330 36 1 -0.000000014 0.000000142 0.000000029 37 1 0.000000066 -0.000000556 -0.000000175 38 1 -0.000000036 -0.000001254 -0.000000522 39 1 -0.000000586 -0.000001327 -0.000000921 40 1 -0.000000497 -0.000000614 -0.000000565 41 1 -0.000000274 0.000000122 -0.000000121 42 1 -0.000000066 0.000001125 0.000000417 43 1 0.000000247 0.000001407 0.000000743 44 1 0.000000565 0.000000443 0.000000597 45 1 0.000000472 0.000000039 0.000000345 46 1 -0.000000691 0.000000540 -0.000000273 47 1 -0.000000708 0.000001000 -0.000000091 48 1 -0.000000598 0.000000996 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000025 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= -2.41D-11 DEPred=-8.78D-12 R= 2.74D+00 Trust test= 2.74D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-5.91806844D-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= 1.87791269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24920 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 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0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-1.559340D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976745 6.695595 2 9 0 -1.994332 10.815297 2.800161 3 9 0 2.387439 9.359509 -0.035671 4 8 0 1.081008 8.426307 4.480074 5 7 0 1.111716 11.204393 5.090346 6 7 0 2.122925 10.931870 5.939918 7 7 0 2.690429 12.624091 4.552359 8 7 0 -0.489788 7.380846 6.490489 9 7 0 3.765620 4.212188 11.970150 10 6 0 3.042696 11.807998 5.577970 11 6 0 1.467057 12.210282 4.272055 12 6 0 -0.110325 10.433972 5.116349 13 6 0 -0.055212 9.193689 4.184461 14 6 0 -1.352947 8.342989 4.379183 15 6 0 -1.366346 7.119117 3.456256 16 6 0 -1.476125 7.894295 5.808607 17 6 0 -2.183973 7.277369 8.050629 18 6 0 -0.864729 7.031731 7.769224 19 6 0 2.980441 4.692238 11.259923 20 6 0 0.122833 6.437033 8.679355 21 6 0 -0.115404 6.360107 10.059239 22 6 0 0.815460 5.786433 10.908637 23 6 0 2.015156 5.281927 10.387160 24 6 0 2.268648 5.359951 9.011454 25 6 0 1.327992 5.932990 8.170792 26 6 0 0.069228 9.646552 2.735067 27 6 0 1.185629 9.289129 1.978594 28 6 0 1.300305 9.719494 0.666067 29 6 0 0.336652 10.505364 0.054536 30 6 0 -0.781838 10.868905 0.796899 31 6 0 -0.894625 10.438575 2.108514 32 1 0 4.000348 11.863024 6.078366 33 1 0 0.811834 12.606954 3.509005 34 1 0 0.897434 7.979327 5.329611 35 1 0 -2.211482 8.977549 4.142626 36 1 0 -2.733964 7.070042 8.957435 37 1 0 -1.029284 6.766755 10.479634 38 1 0 0.623734 5.733900 11.974880 39 1 0 3.196998 4.969291 8.608650 40 1 0 1.518814 5.987073 7.104854 41 1 0 1.958423 8.674990 2.423762 42 1 0 0.460291 10.822976 -0.974644 43 1 0 -1.568516 11.481844 0.371005 44 1 0 -0.941635 11.084346 4.839498 45 1 0 -0.251108 10.109701 6.148898 46 1 0 -0.485585 6.498866 3.638245 47 1 0 -2.260921 6.517501 3.635826 48 1 0 -1.365832 7.427485 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916606 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441515 3.878644 5.595276 2.844492 0.000000 6 N 5.931755 5.179137 6.184655 3.081328 1.348549 7 N 7.626895 5.318733 5.639089 4.496315 2.190276 8 N 2.553697 5.260953 7.401643 2.757201 4.375468 9 N 9.342770 12.683327 13.135221 9.003730 10.161980 10 C 7.212074 5.837236 6.159337 4.060718 2.081057 11 C 6.590531 4.011692 5.246953 3.809301 1.344500 12 C 4.083908 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874924 2.437470 3.842909 15 C 3.712538 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334060 9.519526 4.972828 5.919997 18 C 2.540625 6.346886 8.769922 4.068076 5.337961 19 C 8.183118 11.567532 12.236238 7.969784 9.163186 20 C 3.979654 7.629974 9.466836 4.744393 6.048685 21 C 4.695208 8.722001 10.824410 6.068580 7.047186 22 C 6.069209 9.946446 11.619633 6.954557 7.955788 23 C 6.759192 10.210618 11.198244 6.756731 7.996752 24 C 6.292588 9.301288 9.892474 5.598788 7.132396 25 C 4.977815 7.982383 8.955976 4.460832 6.109305 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033246 4.670624 29 C 7.835509 3.614970 2.350925 4.945901 5.142835 30 C 6.922660 2.342237 3.607737 4.796067 4.704443 31 C 5.602348 1.352646 4.066185 3.684650 3.674670 32 H 7.999579 6.912347 6.800773 4.784151 3.123167 33 H 6.771551 3.403978 5.058969 4.300377 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241020 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244723 10.599358 6.036574 6.843719 37 H 4.419061 8.734776 11.356409 6.572835 7.302119 38 H 6.765843 10.809733 12.669216 7.976858 8.806885 39 H 7.118190 9.739827 9.729013 5.785629 7.456766 40 H 4.922032 7.361000 7.944491 3.609848 5.607530 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111787 43 H 7.364437 2.554682 4.507690 5.765478 5.434409 44 H 4.146597 2.310726 6.150209 3.359381 2.072097 45 H 3.494408 3.840669 6.765620 2.719066 2.043569 46 H 4.204348 4.648685 5.471307 2.622579 5.177060 47 H 3.462167 4.386395 6.569943 3.940151 5.954600 48 H 4.608857 3.467872 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442878 6.431310 0.000000 9 N 9.176942 11.266754 7.627291 0.000000 10 C 1.320828 1.357194 5.736794 9.953839 0.000000 11 C 2.201424 1.321532 5.663404 11.336382 2.085638 12 C 2.431784 3.599852 3.369544 10.035343 3.470243 13 C 3.293506 4.409258 2.965303 10.001552 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734167 6.925576 3.169137 10.357301 6.776941 16 C 4.711397 6.427231 1.304398 8.888105 5.982475 17 C 6.029913 8.036487 2.305430 7.756006 7.345660 18 C 5.242473 7.366265 1.377543 6.858406 6.548457 19 C 8.244440 10.391814 6.482176 1.162487 9.106180 20 C 5.631025 7.867930 2.461142 5.389728 6.855031 21 C 6.548277 8.799768 3.730690 4.829853 7.728835 22 C 7.271392 9.522150 4.875023 3.508347 8.344809 23 C 7.191066 9.402567 5.085690 2.591201 8.171521 24 C 6.364106 8.534000 4.248323 3.508870 7.346106 25 C 5.531502 7.727879 2.867757 4.830974 6.646703 26 C 4.017559 4.363368 4.421439 11.335007 4.647091 27 C 4.389671 4.473328 5.177428 11.500560 4.769581 28 C 5.473579 5.047019 6.526684 12.813683 5.614674 29 C 6.165258 5.500880 7.201883 13.904810 6.287118 30 C 5.906967 5.407476 6.683473 13.777982 6.194158 31 C 4.901898 4.858135 5.358666 12.559364 5.423554 32 H 2.100222 2.150303 6.357758 9.659374 1.081906 33 H 3.230202 2.148954 6.155946 12.279573 3.145742 34 H 3.254506 5.039125 1.905309 8.155647 4.395743 35 H 5.082982 6.123225 3.320565 10.940957 6.138244 36 H 6.899891 8.926152 3.349440 7.712871 8.199928 37 H 6.920522 9.125636 4.072032 5.633698 8.125359 38 H 8.104766 10.336332 5.833601 3.491000 9.146940 39 H 6.620280 8.677907 4.888209 3.492308 7.481761 40 H 5.115960 7.206797 2.520819 5.645304 6.207799 41 H 4.181378 4.545565 4.920042 10.691869 4.576070 42 H 7.112481 6.226179 8.275211 14.906220 7.111669 43 H 6.703879 6.076764 7.445127 14.691530 6.962911 44 H 3.259708 3.955396 4.079932 10.964989 4.116298 45 H 2.521044 4.186136 2.760489 9.208785 3.749575 46 H 5.635029 6.959961 2.985499 9.629241 6.663196 47 H 6.634274 7.914944 3.468628 10.540143 7.738840 48 H 6.076770 6.932285 4.175761 11.318397 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207030 4.782693 4.811566 3.912246 4.669242 18 C 6.669694 4.379739 4.263790 3.667442 4.342919 19 C 10.375048 8.959009 8.918543 8.913519 9.256431 20 C 7.386585 5.359560 5.275881 4.929713 5.473907 21 C 8.379752 6.405354 6.522716 6.142180 6.763161 22 C 9.259300 7.483801 7.588280 7.339736 7.878725 23 C 9.257269 7.670898 7.619828 7.537241 7.927625 24 C 8.368482 6.824737 6.587695 6.593360 6.867901 25 C 7.390798 5.626474 5.332564 5.231809 5.558166 26 C 3.299844 2.514513 1.523586 2.534754 2.994815 27 C 3.724554 3.582690 2.532715 3.619721 3.661286 28 C 4.385770 4.722856 3.806967 4.766733 4.653831 29 C 4.687433 5.082012 4.350900 5.121834 5.092993 30 C 4.351268 4.392920 3.848365 4.420314 4.634084 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211505 6.628396 7.627681 33 H 1.081162 2.855834 3.585860 4.860544 5.904542 34 H 4.398167 2.662017 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125481 5.740509 5.870849 4.948534 5.668841 37 H 8.625413 6.561843 6.816746 6.309103 7.040285 38 H 10.098922 8.346793 8.551124 8.270987 8.856986 39 H 8.615724 7.279923 6.927904 7.069103 7.210619 40 H 6.837819 5.136453 4.613961 4.607237 4.787268 41 H 4.019443 3.824102 2.724671 3.859930 3.813249 42 H 5.519606 6.130019 5.434767 6.172652 6.057066 43 H 4.996350 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176342 2.732620 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834499 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227242 0.000000 21 C 4.719446 3.025700 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762405 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511700 7.359632 28 C 6.122551 8.522671 7.897233 11.845925 8.739209 29 C 6.573673 8.983931 8.545517 12.897393 9.538582 30 C 5.869204 8.214725 7.958900 12.719309 9.088070 31 C 4.527934 6.853055 6.606899 11.479756 7.760380 32 H 6.768703 7.947571 7.061825 8.905556 7.158327 33 H 5.721196 7.616147 7.214114 11.288149 8.079305 34 H 2.422901 4.170342 3.155134 7.093129 3.768217 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939271 37 H 4.825921 2.737536 2.728299 4.581524 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183362 5.881620 4.632053 2.674491 3.407309 40 H 3.779869 4.033607 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050822 9.622081 13.914803 10.608962 43 H 6.515102 8.776846 8.662128 13.614708 9.866075 44 H 3.376578 5.133015 5.001289 9.872364 6.121691 45 H 2.554308 3.921053 3.532122 8.118768 4.475659 46 H 2.763849 4.791631 4.182426 8.565467 5.078069 47 H 2.689320 4.480380 4.393036 9.430287 5.579062 48 H 3.434345 5.703685 5.399192 10.233747 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029839 9.069985 9.021703 7.912360 6.702398 27 C 8.693025 9.599561 9.351458 8.128499 7.044662 28 C 10.075783 10.982453 10.709933 9.465135 8.405907 29 C 10.838893 11.845213 11.698923 10.508771 9.368190 30 C 10.323000 11.429353 11.445986 10.350505 9.120797 31 C 8.969677 10.099949 10.178104 9.135058 7.873470 32 H 7.941591 8.390470 8.112801 7.341100 6.832645 33 H 9.098815 10.063502 10.119932 9.215113 8.157234 34 H 5.100696 5.995084 5.839869 4.722005 3.527774 35 H 6.800798 8.069975 8.397398 7.540827 6.166307 36 H 2.928283 4.248912 5.272154 5.287104 4.290825 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243782 9.035663 8.656315 7.381287 6.398778 42 H 11.916174 12.911440 12.736225 11.525491 10.406915 43 H 11.054664 12.213219 12.312799 11.263159 10.000811 44 H 7.088497 8.245587 8.554953 7.776878 6.541039 45 H 5.419284 6.517923 6.812210 6.091266 4.901686 46 H 6.433153 7.420167 7.299486 6.144453 4.914597 47 H 6.774087 7.930470 8.086531 7.124205 5.812733 48 H 7.825951 8.928226 8.927638 7.816058 6.534590 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616413 5.599617 6.417003 7.180002 7.193849 33 H 3.148718 3.672852 4.081462 4.071344 3.593901 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335364 9.139797 10.509603 11.159107 10.518756 38 H 10.049402 10.624552 12.009661 12.843048 12.381081 39 H 8.133800 8.164818 9.447036 10.583126 10.566931 40 H 5.881167 6.106810 7.445582 8.456917 8.301541 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991595 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321367 3.651433 4.732408 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187475 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461388 0.000000 33 H 3.094390 4.161930 0.000000 34 H 4.431121 5.027108 4.973617 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850980 8.752867 8.539055 5.212961 5.205185 37 H 9.141993 8.404779 9.278325 5.630747 6.814901 38 H 11.035604 9.150769 10.906204 7.019719 8.938899 39 H 9.429009 7.387237 9.488376 5.010031 8.078562 40 H 7.113647 6.460534 7.566557 2.739832 5.624309 41 H 3.368901 5.262048 4.237070 3.170741 4.520414 42 H 3.389606 7.959815 4.838313 6.929723 6.060563 43 H 2.135761 7.983201 4.096216 6.552580 4.572748 44 H 2.806689 5.154059 2.676416 3.641912 2.556704 45 H 4.104507 4.599347 3.786179 2.555165 3.024891 46 H 4.246021 7.406212 6.245698 2.639172 3.062187 47 H 4.424282 8.587439 6.821976 3.870536 2.512196 48 H 3.062408 7.870327 5.725515 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305431 0.000000 38 H 4.707907 2.456627 0.000000 39 H 6.301676 4.959124 4.305557 0.000000 40 H 4.763507 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801410 10.082423 7.315675 5.415789 42 H 11.087559 12.242232 13.914582 11.558318 9.475480 43 H 9.723633 11.167238 13.133725 11.531793 9.223277 44 H 6.023660 7.103549 9.054906 8.290276 6.096543 45 H 4.826177 5.525950 7.338599 6.660602 4.587214 46 H 5.803037 6.868186 8.444836 6.372279 4.036945 47 H 5.371089 6.958216 8.858616 7.544190 5.157703 48 H 6.700422 8.105699 9.917322 8.081532 5.697116 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477847 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490509 6.393071 6.056209 4.762102 4.404144 47 H 4.891494 6.870120 5.981905 4.903613 4.822736 48 H 3.550661 5.128922 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562529332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000012 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1107 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1614 1396. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 0.000000641 0.000000199 2 9 0.000000327 0.000001087 0.000000645 3 9 -0.000000326 0.000000461 -0.000000084 4 8 -0.000000157 0.000000003 -0.000000051 5 7 0.000000671 -0.000000108 0.000000424 6 7 0.000000701 -0.000000526 0.000000248 7 7 0.000000986 -0.000000461 0.000000508 8 7 -0.000000265 0.000000078 -0.000000215 9 7 -0.000000412 -0.000002088 -0.000001100 10 6 0.000000871 -0.000000741 0.000000371 11 6 0.000000774 -0.000000081 0.000000480 12 6 0.000000434 0.000000169 0.000000393 13 6 0.000000017 0.000000356 0.000000068 14 6 -0.000000177 0.000000658 0.000000190 15 6 -0.000000567 0.000000807 -0.000000070 16 6 -0.000000152 0.000000375 -0.000000017 17 6 -0.000000076 0.000000180 0.000000071 18 6 -0.000000104 -0.000000165 -0.000000049 19 6 -0.000000522 -0.000001649 -0.000001086 20 6 -0.000000200 -0.000000538 -0.000000302 21 6 -0.000000067 -0.000000720 -0.000000383 22 6 -0.000000139 -0.000001131 -0.000000571 23 6 -0.000000276 -0.000001361 -0.000000715 24 6 -0.000000435 -0.000001148 -0.000000714 25 6 -0.000000426 -0.000000725 -0.000000555 26 6 0.000000050 0.000000566 0.000000187 27 6 -0.000000258 0.000000441 0.000000119 28 6 -0.000000163 0.000000578 0.000000176 29 6 -0.000000035 0.000000988 0.000000315 30 6 0.000000073 0.000001150 0.000000566 31 6 0.000000235 0.000000851 0.000000548 32 1 0.000000922 -0.000001057 0.000000227 33 1 0.000000861 0.000000224 0.000000685 34 1 -0.000000107 -0.000000136 -0.000000172 35 1 -0.000000002 0.000000870 0.000000355 36 1 -0.000000020 0.000000165 0.000000075 37 1 0.000000060 -0.000000572 -0.000000180 38 1 -0.000000059 -0.000001265 -0.000000543 39 1 -0.000000593 -0.000001294 -0.000000939 40 1 -0.000000473 -0.000000588 -0.000000592 41 1 -0.000000279 0.000000140 -0.000000158 42 1 -0.000000066 0.000001140 0.000000381 43 1 0.000000232 0.000001424 0.000000717 44 1 0.000000623 0.000000439 0.000000606 45 1 0.000000491 0.000000036 0.000000336 46 1 -0.000000725 0.000000543 -0.000000289 47 1 -0.000000702 0.000000997 -0.000000099 48 1 -0.000000599 0.000000987 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000028 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 1.09D-11 DEPred=-1.56D-12 R=-7.00D+00 Trust test=-7.00D+00 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.28306699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 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 0.000017 0.000004 NO Predicted change in Energy=-5.939114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976751 6.695598 2 9 0 -1.994332 10.815300 2.800161 3 9 0 2.387432 9.359500 -0.035675 4 8 0 1.081007 8.426309 4.480075 5 7 0 1.111721 11.204391 5.090344 6 7 0 2.122923 10.931871 5.939925 7 7 0 2.690444 12.624077 4.552355 8 7 0 -0.489789 7.380850 6.490491 9 7 0 3.765623 4.212191 11.970148 10 6 0 3.042701 11.807993 5.577975 11 6 0 1.467072 12.210272 4.272046 12 6 0 -0.110324 10.433975 5.116347 13 6 0 -0.055213 9.193691 4.184461 14 6 0 -1.352949 8.342993 4.379186 15 6 0 -1.366351 7.119120 3.456259 16 6 0 -1.476126 7.894299 5.808610 17 6 0 -2.183973 7.277373 8.050632 18 6 0 -0.864729 7.031734 7.769226 19 6 0 2.980444 4.692240 11.259921 20 6 0 0.122832 6.437035 8.679356 21 6 0 -0.115417 6.360078 10.059237 22 6 0 0.815447 5.786404 10.908633 23 6 0 2.015157 5.281929 10.387159 24 6 0 2.268663 5.359982 9.011457 25 6 0 1.328005 5.933021 8.170797 26 6 0 0.069226 9.646552 2.735065 27 6 0 1.185625 9.289126 1.978592 28 6 0 1.300301 9.719488 0.666064 29 6 0 0.336648 10.505359 0.054533 30 6 0 -0.781841 10.868903 0.796897 31 6 0 -0.894627 10.438575 2.108513 32 1 0 4.000349 11.863019 6.078376 33 1 0 0.811855 12.606940 3.508989 34 1 0 0.897433 7.979330 5.329611 35 1 0 -2.211484 8.977554 4.142629 36 1 0 -2.733965 7.070049 8.957438 37 1 0 -1.029309 6.766700 10.479630 38 1 0 0.623710 5.733847 11.974873 39 1 0 3.197023 4.969346 8.608656 40 1 0 1.518838 5.987126 7.104862 41 1 0 1.958418 8.674985 2.423760 42 1 0 0.460286 10.822969 -0.974648 43 1 0 -1.568518 11.481843 0.371004 44 1 0 -0.941631 11.084352 4.839495 45 1 0 -0.251108 10.109707 6.148896 46 1 0 -0.485591 6.498869 3.638247 47 1 0 -2.260926 6.517505 3.635831 48 1 0 -1.365839 7.427487 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916607 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441516 3.878646 5.595278 2.844489 0.000000 6 N 5.931751 5.179140 6.184667 3.081331 1.348549 7 N 7.626896 5.318739 5.639086 4.496307 2.190275 8 N 2.553697 5.260954 7.401642 2.757201 4.375468 9 N 9.342770 12.683327 13.135219 9.003730 10.161977 10 C 7.212071 5.837241 6.159347 4.060716 2.081057 11 C 6.590535 4.011697 5.246944 3.809291 1.344500 12 C 4.083910 3.009919 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712537 3.806123 5.594980 2.957448 5.049804 16 C 1.734592 4.225109 7.157483 2.930353 4.262577 17 C 1.713029 6.334061 9.519525 4.972829 5.919998 18 C 2.540625 6.346888 8.769922 4.068077 5.337962 19 C 8.183118 11.567532 12.236236 7.969784 9.163183 20 C 3.979654 7.629975 9.466836 4.744394 6.048685 21 C 4.695207 8.722012 10.824418 6.068590 7.047207 22 C 6.069208 9.946455 11.619640 6.954565 7.955806 23 C 6.759193 10.210619 11.198243 6.756731 7.996750 24 C 6.292590 9.301281 9.892464 5.598778 7.132374 25 C 4.977816 7.982374 8.955966 4.460821 6.109281 26 C 5.260947 2.372442 3.624015 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648172 3.654683 28 C 7.588211 4.075509 1.343088 4.033247 4.670627 29 C 7.835509 3.614970 2.350925 4.945901 5.142838 30 C 6.922660 2.342237 3.607737 4.796067 4.704446 31 C 5.602349 1.352646 4.066185 3.684650 3.674673 32 H 7.999574 6.912352 6.800789 4.784151 3.123167 33 H 6.771558 3.403983 5.058947 4.300364 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241017 35 H 2.843641 2.286194 6.225282 3.355329 4.111041 36 H 2.447687 7.244724 10.599357 6.036575 6.843720 37 H 4.419059 8.734797 11.356424 6.572853 7.302158 38 H 6.765842 10.809748 12.669228 7.976871 8.806915 39 H 7.118192 9.739813 9.728995 5.785611 7.456728 40 H 4.922035 7.360983 7.944471 3.609822 5.607484 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990265 6.111790 43 H 7.364437 2.554682 4.507690 5.765478 5.434412 44 H 4.146603 2.310725 6.150208 3.359381 2.072098 45 H 3.494408 3.840667 6.765621 2.719067 2.043568 46 H 4.204347 4.648684 5.471305 2.622580 5.177059 47 H 3.462165 4.386394 6.569942 3.940151 5.954600 48 H 4.608855 3.467870 4.877592 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442876 6.431306 0.000000 9 N 9.176937 11.266743 7.627291 0.000000 10 C 1.320828 1.357194 5.736790 9.953828 0.000000 11 C 2.201424 1.321532 5.663402 11.336376 2.085638 12 C 2.431784 3.599852 3.369546 10.035345 3.470243 13 C 3.293509 4.409255 2.965304 10.001553 4.286435 14 C 4.606504 5.891239 2.475556 10.044203 5.724076 15 C 5.734170 6.925573 3.169137 10.357302 6.776942 16 C 4.711395 6.427229 1.304398 8.888105 5.982472 17 C 6.029909 8.036488 2.305430 7.756007 7.345656 18 C 5.242469 7.366263 1.377543 6.858406 6.548453 19 C 8.244435 10.391804 6.482176 1.162487 9.106170 20 C 5.631021 7.867926 2.461142 5.389728 6.855026 21 C 6.548297 8.799789 3.730693 4.829853 7.728854 22 C 7.271409 9.522167 4.875026 3.508347 8.344825 23 C 7.191061 9.402559 5.085691 2.591201 8.171512 24 C 6.364079 8.533966 4.248321 3.508870 7.346072 25 C 5.531473 7.727845 2.867754 4.830974 6.646668 26 C 4.017566 4.363368 4.421439 11.335007 4.647097 27 C 4.389681 4.473325 5.177428 11.500559 4.769589 28 C 5.473590 5.047018 6.526684 12.813682 5.614684 29 C 6.165268 5.500884 7.201883 13.904809 6.287129 30 C 5.906975 5.407482 6.683473 13.777981 6.194167 31 C 4.901904 4.858139 5.358667 12.559364 5.423561 32 H 2.100222 2.150303 6.357753 9.659360 1.081906 33 H 3.230202 2.148954 6.155945 12.279568 3.145742 34 H 3.254506 5.039117 1.905310 8.155647 4.395739 35 H 5.082982 6.123226 3.320565 10.940957 6.138245 36 H 6.899885 8.926153 3.349440 7.712873 8.199923 37 H 6.920559 9.125679 4.072037 5.633696 8.125399 38 H 8.104795 10.336365 5.833604 3.491000 9.146970 39 H 6.620236 8.677852 4.888206 3.492308 7.481706 40 H 5.115907 7.206738 2.520813 5.645303 6.207739 41 H 4.181388 4.545558 4.920041 10.691868 4.576076 42 H 7.112492 6.226183 8.275211 14.906219 7.111681 43 H 6.703886 6.076772 7.445128 14.691530 6.962921 44 H 3.259707 3.955398 4.079936 10.964993 4.116298 45 H 2.521041 4.186136 2.760492 9.208789 3.749573 46 H 5.635031 6.959955 2.985499 9.629241 6.663196 47 H 6.634275 7.914942 3.468627 10.540142 7.738839 48 H 6.076774 6.932283 4.175761 11.318398 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380056 1.552338 0.000000 14 C 4.787467 2.541600 1.563881 0.000000 15 C 5.883334 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965569 2.518982 1.503247 2.479215 17 C 7.207034 4.782697 4.811567 3.912246 4.669241 18 C 6.669694 4.379743 4.263792 3.667442 4.342919 19 C 10.375042 8.959011 8.918543 8.913519 9.256431 20 C 7.386584 5.359564 5.275882 4.929713 5.473906 21 C 8.379774 6.405374 6.522728 6.142183 6.763157 22 C 9.259318 7.483819 7.588290 7.339739 7.878721 23 C 9.257265 7.670901 7.619829 7.537241 7.927626 24 C 8.368455 6.824725 6.587687 6.593358 6.867905 25 C 7.390770 5.626459 5.332554 5.231806 5.558170 26 C 3.299839 2.514513 1.523586 2.534754 2.994815 27 C 3.724545 3.582690 2.532715 3.619720 3.661285 28 C 4.385763 4.722856 3.806966 4.766733 4.653830 29 C 4.687430 5.082012 4.350900 5.121834 5.092991 30 C 4.351268 4.392920 3.848364 4.420314 4.634083 31 C 3.660246 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211507 6.628396 7.627683 33 H 1.081162 2.855834 3.585853 4.860541 5.904535 34 H 4.398159 2.662018 1.921868 2.469773 3.061719 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125484 5.740512 5.870850 4.948534 5.668840 37 H 8.625456 6.561878 6.816766 6.309110 7.040279 38 H 10.098954 8.346819 8.551139 8.270991 8.856981 39 H 8.615679 7.279899 6.927888 7.069099 7.210624 40 H 6.837768 5.136421 4.613939 4.607231 4.787277 41 H 4.019432 3.824103 2.724671 3.859930 3.813248 42 H 5.519603 6.130019 5.434766 6.172652 6.057065 43 H 4.996353 5.073721 4.697679 5.095524 5.347244 44 H 2.718739 1.091196 2.188471 2.810003 4.220994 45 H 3.299558 1.091388 2.176342 2.732619 4.175844 46 H 6.069161 4.220269 2.783099 2.168432 1.092506 47 H 6.834496 4.706990 3.511145 2.170116 1.092910 48 H 5.863050 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719448 3.025698 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772229 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541159 4.942221 3.762451 2.451143 2.423824 25 C 4.158088 3.762408 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280738 6.755625 27 C 4.868212 7.229869 6.544556 10.511699 7.359632 28 C 6.122551 8.522671 7.897233 11.845924 8.739209 29 C 6.573673 8.983931 8.545518 12.897393 9.538582 30 C 5.869204 8.214726 7.958901 12.719309 9.088071 31 C 4.527935 6.853057 6.606900 11.479757 7.760381 32 H 6.768699 7.947565 7.061819 8.905543 7.158319 33 H 5.721197 7.616154 7.214117 11.288145 8.079306 34 H 2.422901 4.170343 3.155135 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603777 2.939273 37 H 4.825925 2.737530 2.728300 4.581524 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183359 5.881624 4.632053 2.674491 3.407310 40 H 3.779866 4.033613 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746001 6.892770 42 H 7.638022 10.050822 9.622082 13.914802 10.608962 43 H 6.515103 8.776847 8.662129 13.614709 9.866077 44 H 3.376582 5.133021 5.001296 9.872368 6.121697 45 H 2.554309 3.921056 3.532127 8.118772 4.475665 46 H 2.763849 4.791630 4.182425 8.565467 5.078069 47 H 2.689319 4.480378 4.393034 9.430286 5.579061 48 H 3.434345 5.703684 5.399192 10.233747 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029850 9.069994 9.021703 7.912351 6.702389 27 C 8.693034 9.599569 9.351457 8.128489 7.044651 28 C 10.075792 10.982461 10.709932 9.465126 8.405897 29 C 10.838903 11.845221 11.698923 10.508762 9.368180 30 C 10.323010 11.429362 11.445986 10.350496 9.120788 31 C 8.969688 10.099958 10.178105 9.135050 7.873461 32 H 7.941608 8.390484 8.112789 7.341062 6.832607 33 H 9.098839 10.063521 10.119929 9.215088 8.157209 34 H 5.100705 5.995092 5.839869 4.721996 3.527762 35 H 6.800802 8.069979 8.397398 7.540824 6.166303 36 H 2.928277 4.248909 5.272157 5.287110 4.290832 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243791 9.035671 8.656314 7.381277 6.398767 42 H 11.916183 12.911448 12.736224 11.525482 10.406905 43 H 11.054675 12.213228 12.312800 11.263151 10.000802 44 H 7.088519 8.245606 8.554958 7.776868 6.541027 45 H 5.419307 6.517943 6.812215 6.091255 4.901672 46 H 6.433149 7.420163 7.299487 6.144458 4.914603 47 H 6.774077 7.930462 8.086530 7.124212 5.812741 48 H 7.825949 8.928224 8.927638 7.816061 6.534593 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616420 5.599627 6.417017 7.180016 7.193860 33 H 3.148706 3.672834 4.081443 4.071330 3.593895 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335383 9.139814 10.509620 11.159124 10.518774 38 H 10.049416 10.624565 12.009674 12.843062 12.381095 39 H 8.133783 8.164800 9.447019 10.583110 10.566915 40 H 5.881147 6.106789 7.445562 8.456899 8.301523 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486535 5.711443 6.135411 5.431570 46 H 3.321366 3.651431 4.732406 5.437927 5.220941 47 H 4.003989 4.723033 5.635117 5.956179 5.402027 48 H 2.662833 3.187474 3.923729 4.232046 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461396 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027105 4.973607 0.000000 35 H 2.829545 7.117576 4.765975 3.474297 0.000000 36 H 7.850981 8.752859 8.539063 5.212961 5.205184 37 H 9.142013 8.404817 9.278369 5.630763 6.814909 38 H 11.035618 9.150798 10.906237 7.019731 8.938904 39 H 9.428993 7.387176 9.488333 5.010015 8.078556 40 H 7.113628 6.460471 7.566509 2.739805 5.624303 41 H 3.368901 5.262058 4.237050 3.170741 4.520414 42 H 3.389606 7.959830 4.838300 6.929723 6.060564 43 H 2.135761 7.983212 4.096214 6.552580 4.572748 44 H 2.806688 5.154058 2.676422 3.641913 2.556706 45 H 4.104506 4.599344 3.786182 2.555167 3.024888 46 H 4.246019 7.406213 6.245687 2.639173 3.062187 47 H 4.424281 8.587439 6.821971 3.870536 2.512196 48 H 3.062407 7.870332 5.725506 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305415 0.000000 38 H 4.707901 2.456625 0.000000 39 H 6.301684 4.959123 4.305557 0.000000 40 H 4.763517 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801426 10.082435 7.315657 5.415766 42 H 11.087559 12.242250 13.914595 11.558302 9.475462 43 H 9.723633 11.167257 13.133739 11.531778 9.223260 44 H 6.023666 7.103586 9.054934 8.290255 6.096516 45 H 4.826179 5.525988 7.338628 6.660580 4.587183 46 H 5.803036 6.868179 8.444829 6.372288 4.036958 47 H 5.371086 6.958201 8.858604 7.544203 5.157721 48 H 6.700421 8.105695 9.917318 8.081536 5.697123 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562572 7.194422 6.082957 1.772368 0.000000 46 H 3.490507 6.393068 6.056207 4.762103 4.404145 47 H 4.891493 6.870119 5.981904 4.903615 4.822735 48 H 3.550660 5.128921 4.541798 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563682714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000022 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3610 3364. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 2854 2395. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000134 0.000000628 0.000000286 2 9 0.000000272 0.000001093 0.000000680 3 9 -0.000000398 0.000000476 -0.000000017 4 8 -0.000000113 -0.000000010 -0.000000177 5 7 0.000000631 -0.000000163 0.000000326 6 7 0.000000695 -0.000000570 0.000000358 7 7 0.000000881 -0.000000478 0.000000487 8 7 -0.000000140 -0.000000030 -0.000000006 9 7 -0.000000437 -0.000002066 -0.000001129 10 6 0.000000852 -0.000000712 0.000000232 11 6 0.000000948 0.000000027 0.000000607 12 6 0.000000465 0.000000143 0.000000390 13 6 0.000000111 0.000000282 0.000000278 14 6 -0.000000137 0.000000618 0.000000080 15 6 -0.000000561 0.000000780 -0.000000092 16 6 -0.000000020 0.000000411 0.000000151 17 6 -0.000000022 0.000000189 0.000000003 18 6 -0.000000218 -0.000000048 -0.000000261 19 6 -0.000000465 -0.000001707 -0.000001024 20 6 -0.000000226 -0.000000514 -0.000000385 21 6 -0.000000099 -0.000000721 -0.000000297 22 6 -0.000000023 -0.000001149 -0.000000556 23 6 -0.000000341 -0.000001318 -0.000000739 24 6 -0.000000484 -0.000001151 -0.000000716 25 6 -0.000000310 -0.000000795 -0.000000569 26 6 -0.000000042 0.000000557 0.000000322 27 6 -0.000000021 0.000000374 -0.000000064 28 6 -0.000000206 0.000000661 0.000000042 29 6 -0.000000063 0.000000965 0.000000430 30 6 0.000000218 0.000001111 0.000000455 31 6 0.000000070 0.000001015 0.000000369 32 1 0.000000922 -0.000001066 0.000000225 33 1 0.000000843 0.000000219 0.000000701 34 1 -0.000000217 -0.000000113 -0.000000125 35 1 -0.000000048 0.000000931 0.000000333 36 1 0.000000007 0.000000158 0.000000029 37 1 0.000000052 -0.000000528 -0.000000179 38 1 -0.000000050 -0.000001236 -0.000000552 39 1 -0.000000624 -0.000001314 -0.000000935 40 1 -0.000000513 -0.000000613 -0.000000586 41 1 -0.000000260 0.000000114 -0.000000116 42 1 -0.000000069 0.000001119 0.000000440 43 1 0.000000252 0.000001398 0.000000755 44 1 0.000000577 0.000000457 0.000000564 45 1 0.000000467 0.000000016 0.000000381 46 1 -0.000000702 0.000000543 -0.000000273 47 1 -0.000000718 0.000001005 -0.000000088 48 1 -0.000000598 0.000001008 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000035 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 1.14D-11 DEPred=-5.94D-12 R=-1.91D+00 Trust test=-1.91D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.72167380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 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D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.486879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976749 6.695597 2 9 0 -1.994332 10.815295 2.800160 3 9 0 2.387441 9.359510 -0.035670 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111715 11.204394 5.090345 6 7 0 2.122924 10.931873 5.939917 7 7 0 2.690426 12.624094 4.552358 8 7 0 -0.489788 7.380846 6.490490 9 7 0 3.765618 4.212182 11.970148 10 6 0 3.042694 11.808002 5.577969 11 6 0 1.467055 12.210284 4.272053 12 6 0 -0.110326 10.433972 5.116349 13 6 0 -0.055211 9.193689 4.184461 14 6 0 -1.352946 8.342989 4.379184 15 6 0 -1.366345 7.119116 3.456257 16 6 0 -1.476124 7.894295 5.808608 17 6 0 -2.183972 7.277373 8.050631 18 6 0 -0.864728 7.031732 7.769225 19 6 0 2.980440 4.692233 11.259921 20 6 0 0.122833 6.437033 8.679355 21 6 0 -0.115403 6.360108 10.059240 22 6 0 0.815461 5.786432 10.908637 23 6 0 2.015155 5.281924 10.387159 24 6 0 2.268647 5.359947 9.011453 25 6 0 1.327991 5.932988 8.170792 26 6 0 0.069229 9.646552 2.735067 27 6 0 1.185630 9.289130 1.978595 28 6 0 1.300307 9.719494 0.666068 29 6 0 0.336653 10.505363 0.054536 30 6 0 -0.781838 10.868903 0.796898 31 6 0 -0.894625 10.438573 2.108513 32 1 0 4.000346 11.863030 6.078364 33 1 0 0.811831 12.606955 3.509004 34 1 0 0.897434 7.979328 5.329612 35 1 0 -2.211482 8.977549 4.142626 36 1 0 -2.733962 7.070048 8.957437 37 1 0 -1.029282 6.766757 10.479635 38 1 0 0.623735 5.733899 11.974880 39 1 0 3.196995 4.969286 8.608649 40 1 0 1.518812 5.987070 7.104854 41 1 0 1.958424 8.674991 2.423764 42 1 0 0.460292 10.822974 -0.974645 43 1 0 -1.568516 11.481842 0.371004 44 1 0 -0.941636 11.084346 4.839497 45 1 0 -0.251108 10.109702 6.148898 46 1 0 -0.485584 6.498866 3.638246 47 1 0 -2.260919 6.517500 3.635827 48 1 0 -1.365831 7.427484 2.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441512 3.878644 5.595275 2.844492 0.000000 6 N 5.931753 5.179138 6.184654 3.081328 1.348549 7 N 7.626892 5.318733 5.639088 4.496316 2.190275 8 N 2.553697 5.260954 7.401643 2.757201 4.375470 9 N 9.342769 12.683328 13.135221 9.003731 10.161984 10 C 7.212071 5.837236 6.159336 4.060719 2.081057 11 C 6.590528 4.011691 5.246952 3.809302 1.344500 12 C 4.083905 3.009920 5.825513 2.419678 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712540 3.806123 5.594982 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972828 5.919995 18 C 2.540625 6.346886 8.769922 4.068076 5.337962 19 C 8.183118 11.567533 12.236237 7.969785 9.163190 20 C 3.979654 7.629974 9.466836 4.744393 6.048687 21 C 4.695208 8.722002 10.824410 6.068580 7.047188 22 C 6.069209 9.946447 11.619633 6.954557 7.955791 23 C 6.759192 10.210619 11.198244 6.756731 7.996756 24 C 6.292588 9.301289 9.892475 5.598789 7.132401 25 C 4.977814 7.982384 8.955976 4.460833 6.109309 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033246 4.670624 29 C 7.835509 3.614970 2.350925 4.945901 5.142834 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602347 1.352646 4.066185 3.684650 3.674670 32 H 7.999577 6.912347 6.800771 4.784152 3.123167 33 H 6.771548 3.403977 5.058968 4.300378 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241021 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036573 6.843717 37 H 4.419061 8.734777 11.356408 6.572835 7.302119 38 H 6.765843 10.809734 12.669216 7.976858 8.806888 39 H 7.118190 9.739828 9.729013 5.785631 7.456771 40 H 4.922032 7.361001 7.944491 3.609849 5.607535 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869205 4.502709 2.595631 5.990264 6.111786 43 H 7.364436 2.554682 4.507690 5.765478 5.434408 44 H 4.146594 2.310726 6.150209 3.359381 2.072097 45 H 3.494404 3.840669 6.765620 2.719066 2.043569 46 H 4.204349 4.648685 5.471308 2.622579 5.177060 47 H 3.462170 4.386394 6.569944 3.940151 5.954600 48 H 4.608858 3.467871 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442881 6.431312 0.000000 9 N 9.176948 11.266762 7.627291 0.000000 10 C 1.320828 1.357194 5.736797 9.953847 0.000000 11 C 2.201424 1.321532 5.663406 11.336388 2.085638 12 C 2.431784 3.599852 3.369545 10.035346 3.470243 13 C 3.293506 4.409258 2.965303 10.001553 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925577 3.169136 10.357299 6.776942 16 C 4.711397 6.427231 1.304398 8.888104 5.982475 17 C 6.029912 8.036486 2.305430 7.756006 7.345658 18 C 5.242474 7.366266 1.377543 6.858405 6.548459 19 C 8.244446 10.391821 6.482175 1.162487 9.106187 20 C 5.631028 7.867933 2.461142 5.389728 6.855035 21 C 6.548280 8.799770 3.730690 4.829853 7.728837 22 C 7.271396 9.522153 4.875023 3.508347 8.344813 23 C 7.191071 9.402572 5.085690 2.591201 8.171527 24 C 6.364113 8.534006 4.248323 3.508869 7.346114 25 C 5.531508 7.727885 2.867757 4.830973 6.646709 26 C 4.017559 4.363368 4.421440 11.335008 4.647091 27 C 4.389670 4.473327 5.177429 11.500560 4.769581 28 C 5.473578 5.047017 6.526684 12.813683 5.614673 29 C 6.165257 5.500879 7.201883 13.904810 6.287117 30 C 5.906966 5.407475 6.683474 13.777982 6.194157 31 C 4.901898 4.858134 5.358667 12.559365 5.423554 32 H 2.100222 2.150303 6.357760 9.659383 1.081906 33 H 3.230202 2.148954 6.155947 12.279578 3.145742 34 H 3.254508 5.039126 1.905309 8.155648 4.395744 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899889 8.926150 3.349440 7.712871 8.199926 37 H 6.920523 9.125637 4.072032 5.633697 8.125360 38 H 8.104769 10.336336 5.833601 3.491000 9.146943 39 H 6.620288 8.677915 4.888209 3.492308 7.481770 40 H 5.115966 7.206802 2.520819 5.645304 6.207805 41 H 4.181377 4.545564 4.920042 10.691869 4.576069 42 H 7.112480 6.226177 8.275212 14.906220 7.111668 43 H 6.703879 6.076763 7.445128 14.691531 6.962910 44 H 3.259708 3.955395 4.079933 10.964992 4.116298 45 H 2.521044 4.186136 2.760491 9.208789 3.749576 46 H 5.635029 6.959961 2.985498 9.629238 6.663197 47 H 6.634275 7.914944 3.468627 10.540140 7.738840 48 H 6.076770 6.932285 4.175760 11.318395 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207028 4.782692 4.811565 3.912246 4.669243 18 C 6.669694 4.379739 4.263790 3.667442 4.342919 19 C 10.375053 8.959011 8.918544 8.913518 9.256429 20 C 7.386587 5.359562 5.275881 4.929713 5.473906 21 C 8.379753 6.405355 6.522717 6.142180 6.763160 22 C 9.259303 7.483803 7.588281 7.339736 7.878724 23 C 9.257274 7.670900 7.619828 7.537240 7.927624 24 C 8.368487 6.824740 6.587696 6.593360 6.867899 25 C 7.390802 5.626477 5.332565 5.231809 5.558164 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724553 3.582690 2.532715 3.619721 3.661287 28 C 4.385770 4.722856 3.806967 4.766733 4.653832 29 C 4.687432 5.082012 4.350900 5.121835 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634085 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585860 4.860543 5.904541 34 H 4.398169 2.662018 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125478 5.740507 5.870848 4.948534 5.668842 37 H 8.625414 6.561844 6.816746 6.309103 7.040285 38 H 10.098925 8.346795 8.551125 8.270987 8.856985 39 H 8.615731 7.279927 6.927905 7.069103 7.210616 40 H 6.837824 5.136456 4.613962 4.607236 4.787266 41 H 4.019442 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434767 6.172652 6.057067 43 H 4.996349 5.073721 4.697679 5.095525 5.347245 44 H 2.718735 1.091196 2.188471 2.810000 4.220992 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069169 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715869 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762405 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511700 7.359632 28 C 6.122551 8.522671 7.897233 11.845925 8.739209 29 C 6.573673 8.983931 8.545517 12.897394 9.538582 30 C 5.869204 8.214725 7.958900 12.719310 9.088071 31 C 4.527934 6.853055 6.606899 11.479757 7.760381 32 H 6.768703 7.947570 7.061826 8.905564 7.158331 33 H 5.721195 7.616145 7.214114 11.288154 8.079306 34 H 2.422900 4.170342 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825921 2.737536 2.728299 4.581524 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183361 5.881620 4.632053 2.674490 3.407309 40 H 3.779868 4.033607 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050822 9.622081 13.914803 10.608962 43 H 6.515102 8.776845 8.662128 13.614709 9.866076 44 H 3.376577 5.133013 5.001290 9.872367 6.121692 45 H 2.554308 3.921051 3.532122 8.118771 4.475661 46 H 2.763849 4.791632 4.182425 8.565464 5.078068 47 H 2.689320 4.480381 4.393035 9.430284 5.579061 48 H 3.434345 5.703686 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029840 9.069986 9.021703 7.912361 6.702399 27 C 8.693025 9.599561 9.351458 8.128499 7.044662 28 C 10.075783 10.982453 10.709933 9.465136 8.405908 29 C 10.838893 11.845214 11.698923 10.508772 9.368190 30 C 10.323001 11.429354 11.445987 10.350506 9.120798 31 C 8.969678 10.099950 10.178105 9.135059 7.873471 32 H 7.941594 8.390475 8.112808 7.341109 6.832652 33 H 9.098817 10.063504 10.119936 9.215117 8.157238 34 H 5.100696 5.995084 5.839870 4.722006 3.527775 35 H 6.800799 8.069976 8.397398 7.540827 6.166307 36 H 2.928282 4.248912 5.272154 5.287104 4.290825 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243782 9.035663 8.656315 7.381288 6.398778 42 H 11.916174 12.911440 12.736225 11.525492 10.406915 43 H 11.054665 12.213220 12.312800 11.263160 10.000811 44 H 7.088498 8.245589 8.554956 7.776881 6.541041 45 H 5.419285 6.517925 6.812213 6.091269 4.901689 46 H 6.433152 7.420166 7.299484 6.144451 4.914595 47 H 6.774086 7.930469 8.086528 7.124202 5.812731 48 H 7.825950 8.928225 8.927636 7.816056 6.534588 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616412 5.599616 6.417002 7.180001 7.193848 33 H 3.148717 3.672852 4.081461 4.071343 3.593900 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335364 9.139797 10.509603 11.159107 10.518756 38 H 10.049402 10.624552 12.009661 12.843049 12.381081 39 H 8.133801 8.164819 9.447037 10.583127 10.566932 40 H 5.881168 6.106811 7.445582 8.456918 8.301541 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164107 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321367 3.651434 4.732409 5.437930 5.220944 47 H 4.003989 4.723035 5.635120 5.956181 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461387 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027109 4.973618 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850980 8.752865 8.539053 5.212960 5.205185 37 H 9.141994 8.404781 9.278325 5.630747 6.814902 38 H 11.035604 9.150773 10.906206 7.019719 8.938899 39 H 9.429010 7.387247 9.488382 5.010032 8.078561 40 H 7.113647 6.460541 7.566560 2.739833 5.624309 41 H 3.368901 5.262047 4.237070 3.170741 4.520414 42 H 3.389606 7.959813 4.838313 6.929723 6.060564 43 H 2.135761 7.983200 4.096215 6.552580 4.572748 44 H 2.806689 5.154059 2.676415 3.641912 2.556703 45 H 4.104507 4.599347 3.786179 2.555166 3.024891 46 H 4.246021 7.406213 6.245698 2.639171 3.062188 47 H 4.424281 8.587439 6.821975 3.870535 2.512196 48 H 3.062408 7.870327 5.725514 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305430 0.000000 38 H 4.707907 2.456627 0.000000 39 H 6.301676 4.959124 4.305556 0.000000 40 H 4.763507 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801410 10.082422 7.315676 5.415790 42 H 11.087559 12.242233 13.914582 11.558318 9.475480 43 H 9.723632 11.167239 13.133725 11.531794 9.223277 44 H 6.023658 7.103550 9.054908 8.290279 6.096545 45 H 4.826174 5.525950 7.338601 6.660606 4.587218 46 H 5.803038 6.868186 8.444834 6.372276 4.036943 47 H 5.371090 6.958216 8.858615 7.544187 5.157700 48 H 6.700423 8.105699 9.917321 8.081529 5.697114 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490511 6.393071 6.056209 4.762102 4.404145 47 H 4.891495 6.870120 5.981905 4.903612 4.822736 48 H 3.550662 5.128923 4.541799 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562099860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000020 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000103 0.000000627 0.000000205 2 9 0.000000368 0.000001074 0.000000627 3 9 -0.000000296 0.000000449 -0.000000108 4 8 -0.000000145 -0.000000012 -0.000000017 5 7 0.000000640 -0.000000150 0.000000525 6 7 0.000000647 -0.000000510 0.000000129 7 7 0.000001093 -0.000000422 0.000000542 8 7 -0.000000249 0.000000095 -0.000000271 9 7 -0.000000436 -0.000002076 -0.000001121 10 6 0.000000867 -0.000000709 0.000000370 11 6 0.000000734 -0.000000185 0.000000495 12 6 0.000000460 0.000000230 0.000000389 13 6 -0.000000017 0.000000373 0.000000038 14 6 -0.000000187 0.000000643 0.000000203 15 6 -0.000000582 0.000000830 -0.000000067 16 6 -0.000000207 0.000000399 0.000000003 17 6 -0.000000120 0.000000180 0.000000061 18 6 -0.000000081 -0.000000157 -0.000000040 19 6 -0.000000409 -0.000001709 -0.000000986 20 6 -0.000000189 -0.000000545 -0.000000311 21 6 -0.000000090 -0.000000711 -0.000000369 22 6 -0.000000223 -0.000001094 -0.000000553 23 6 -0.000000274 -0.000001366 -0.000000720 24 6 -0.000000428 -0.000001136 -0.000000781 25 6 -0.000000444 -0.000000707 -0.000000596 26 6 0.000000054 0.000000574 0.000000122 27 6 -0.000000308 0.000000448 0.000000172 28 6 -0.000000157 0.000000568 0.000000203 29 6 -0.000000023 0.000000993 0.000000281 30 6 0.000000030 0.000001157 0.000000632 31 6 0.000000245 0.000000821 0.000000582 32 1 0.000000929 -0.000001056 0.000000228 33 1 0.000000855 0.000000243 0.000000668 34 1 -0.000000087 -0.000000143 -0.000000178 35 1 0.000000017 0.000000863 0.000000356 36 1 -0.000000037 0.000000160 0.000000080 37 1 0.000000070 -0.000000584 -0.000000182 38 1 -0.000000065 -0.000001268 -0.000000524 39 1 -0.000000574 -0.000001300 -0.000000949 40 1 -0.000000467 -0.000000590 -0.000000578 41 1 -0.000000291 0.000000146 -0.000000163 42 1 -0.000000064 0.000001146 0.000000361 43 1 0.000000228 0.000001430 0.000000707 44 1 0.000000619 0.000000427 0.000000628 45 1 0.000000499 0.000000045 0.000000310 46 1 -0.000000720 0.000000541 -0.000000290 47 1 -0.000000692 0.000000997 -0.000000105 48 1 -0.000000597 0.000000975 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000039 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -1.73D-11 DEPred=-6.49D-12 R= 2.66D+00 Trust test= 2.66D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.33891313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 -0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 -0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D12 -3.10857 -0.00000 0.00000 0.00000 0.00000 -3.10857 D13 0.04390 0.00000 0.00000 0.00000 0.00000 0.04391 D14 -1.56028 -0.00000 0.00000 -0.00001 -0.00001 -1.56029 D15 2.57734 -0.00000 0.00000 -0.00001 -0.00001 2.57733 D16 0.53725 -0.00000 0.00000 -0.00001 -0.00001 0.53724 D17 1.54141 -0.00000 0.00000 -0.00001 -0.00001 1.54140 D18 -0.60414 -0.00000 0.00000 -0.00001 -0.00001 -0.60416 D19 -2.64423 -0.00000 0.00000 -0.00001 -0.00001 -2.64425 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D23 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D26 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01365 0.00000 0.00000 -0.00000 -0.00000 0.01365 D29 3.14150 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-0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 -0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.232307D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976749 6.695598 2 9 0 -1.994332 10.815301 2.800161 3 9 0 2.387431 9.359498 -0.035676 4 8 0 1.081006 8.426308 4.480074 5 7 0 1.111723 11.204390 5.090345 6 7 0 2.122923 10.931870 5.939927 7 7 0 2.690449 12.624072 4.552355 8 7 0 -0.489790 7.380851 6.490492 9 7 0 3.765625 4.212195 11.970148 10 6 0 3.042703 11.807989 5.577977 11 6 0 1.467076 12.210268 4.272045 12 6 0 -0.110323 10.433976 5.116347 13 6 0 -0.055214 9.193691 4.184461 14 6 0 -1.352950 8.342994 4.379186 15 6 0 -1.366353 7.119121 3.456259 16 6 0 -1.476126 7.894300 5.808610 17 6 0 -2.183975 7.277371 8.050631 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980445 4.692243 11.259922 20 6 0 0.122832 6.437035 8.679356 21 6 0 -0.115420 6.360073 10.059236 22 6 0 0.815445 5.786400 10.908632 23 6 0 2.015158 5.281931 10.387160 24 6 0 2.268666 5.359990 9.011458 25 6 0 1.328008 5.933028 8.170798 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185624 9.289125 1.978592 28 6 0 1.300299 9.719487 0.666064 29 6 0 0.336647 10.505359 0.054533 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894627 10.438575 2.108513 32 1 0 4.000351 11.863014 6.078379 33 1 0 0.811862 12.606936 3.508986 34 1 0 0.897432 7.979330 5.329611 35 1 0 -2.211484 8.977556 4.142630 36 1 0 -2.733966 7.070046 8.957437 37 1 0 -1.029314 6.766689 10.479629 38 1 0 0.623705 5.733838 11.974872 39 1 0 3.197029 4.969360 8.608658 40 1 0 1.518843 5.987138 7.104863 41 1 0 1.958417 8.674984 2.423760 42 1 0 0.460285 10.822968 -0.974648 43 1 0 -1.568519 11.481844 0.371004 44 1 0 -0.941630 11.084354 4.839494 45 1 0 -0.251109 10.109708 6.148896 46 1 0 -0.485593 6.498870 3.638246 47 1 0 -2.260928 6.517507 3.635832 48 1 0 -1.365842 7.427489 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916608 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441518 3.878647 5.595279 2.844488 0.000000 6 N 5.931752 5.179141 6.184670 3.081331 1.348549 7 N 7.626899 5.318741 5.639086 4.496304 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375466 9 N 9.342770 12.683327 13.135218 9.003729 10.161973 10 C 7.212072 5.837243 6.159349 4.060715 2.081057 11 C 6.590538 4.011698 5.246942 3.809289 1.344500 12 C 4.083912 3.009919 5.825514 2.419677 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712536 3.806122 5.594979 2.957448 5.049803 16 C 1.734592 4.225109 7.157482 2.930353 4.262577 17 C 1.713029 6.334063 9.519525 4.972829 5.920000 18 C 2.540625 6.346888 8.769922 4.068077 5.337962 19 C 8.183119 11.567532 12.236235 7.969783 9.163180 20 C 3.979654 7.629975 9.466836 4.744394 6.048684 21 C 4.695207 8.722014 10.824419 6.068592 7.047210 22 C 6.069208 9.946457 11.619641 6.954567 7.955808 23 C 6.759193 10.210619 11.198243 6.756731 7.996748 24 C 6.292590 9.301279 9.892462 5.598776 7.132367 25 C 4.977817 7.982373 8.955964 4.460818 6.109274 26 C 5.260947 2.372442 3.624015 2.357488 3.010150 27 C 6.418413 3.621645 2.346607 2.648172 3.654683 28 C 7.588212 4.075509 1.343088 4.033247 4.670627 29 C 7.835509 3.614970 2.350925 4.945901 5.142839 30 C 6.922661 2.342237 3.607737 4.796067 4.704447 31 C 5.602350 1.352646 4.066185 3.684650 3.674674 32 H 7.999575 6.912354 6.800792 4.784151 3.123167 33 H 6.771563 3.403985 5.058943 4.300361 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241016 35 H 2.843641 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244725 10.599357 6.036575 6.843722 37 H 4.419059 8.734800 11.356427 6.572856 7.302165 38 H 6.765842 10.809750 12.669230 7.976873 8.806919 39 H 7.118192 9.739810 9.728991 5.785607 7.456718 40 H 4.922036 7.360980 7.944467 3.609816 5.607473 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990265 6.111791 43 H 7.364438 2.554682 4.507690 5.765478 5.434414 44 H 4.146607 2.310725 6.150207 3.359381 2.072098 45 H 3.494410 3.840666 6.765621 2.719067 2.043568 46 H 4.204346 4.648684 5.471303 2.622580 5.177058 47 H 3.462163 4.386394 6.569941 3.940152 5.954600 48 H 4.608854 3.467870 4.877592 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442873 6.431303 0.000000 9 N 9.176932 11.266736 7.627291 0.000000 10 C 1.320828 1.357194 5.736788 9.953821 0.000000 11 C 2.201424 1.321532 5.663400 11.336371 2.085638 12 C 2.431783 3.599852 3.369546 10.035344 3.470243 13 C 3.293510 4.409254 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925572 3.169137 10.357303 6.776941 16 C 4.711394 6.427229 1.304398 8.888105 5.982472 17 C 6.029909 8.036489 2.305430 7.756007 7.345656 18 C 5.242468 7.366262 1.377543 6.858406 6.548452 19 C 8.244430 10.391798 6.482176 1.162487 9.106163 20 C 5.631019 7.867924 2.461142 5.389728 6.855023 21 C 6.548299 8.799792 3.730694 4.829853 7.728856 22 C 7.271409 9.522167 4.875026 3.508347 8.344825 23 C 7.191057 9.402553 5.085691 2.591201 8.171507 24 C 6.364070 8.533955 4.248321 3.508869 7.346061 25 C 5.531464 7.727836 2.867753 4.830974 6.646658 26 C 4.017568 4.363368 4.421439 11.335006 4.647098 27 C 4.389683 4.473324 5.177428 11.500558 4.769590 28 C 5.473593 5.047018 6.526683 12.813681 5.614686 29 C 6.165271 5.500885 7.201883 13.904808 6.287131 30 C 5.906977 5.407484 6.683473 13.777981 6.194170 31 C 4.901906 4.858140 5.358666 12.559363 5.423563 32 H 2.100222 2.150303 6.357750 9.659352 1.081906 33 H 3.230202 2.148954 6.155943 12.279563 3.145742 34 H 3.254505 5.039114 1.905309 8.155647 4.395736 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899886 8.926155 3.349440 7.712874 8.199924 37 H 6.920565 9.125686 4.072038 5.633696 8.125405 38 H 8.104798 10.336368 5.833605 3.491000 9.146973 39 H 6.620223 8.677836 4.888205 3.492308 7.481690 40 H 5.115894 7.206723 2.520812 5.645303 6.207724 41 H 4.181391 4.545556 4.920041 10.691867 4.576077 42 H 7.112494 6.226184 8.275211 14.906219 7.111683 43 H 6.703888 6.076774 7.445128 14.691529 6.962923 44 H 3.259707 3.955398 4.079937 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208788 3.749573 46 H 5.635032 6.959953 2.985500 9.629243 6.663195 47 H 6.634275 7.914941 3.468628 10.540144 7.738839 48 H 6.076775 6.932283 4.175761 11.318399 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883333 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965569 2.518982 1.503247 2.479215 17 C 7.207036 4.782699 4.811567 3.912246 4.669240 18 C 6.669694 4.379743 4.263792 3.667443 4.342919 19 C 10.375038 8.959010 8.918543 8.913519 9.256432 20 C 7.386583 5.359564 5.275882 4.929713 5.473907 21 C 8.379777 6.405378 6.522729 6.142184 6.763156 22 C 9.259320 7.483821 7.588291 7.339740 7.878721 23 C 9.257261 7.670900 7.619828 7.537241 7.927627 24 C 8.368447 6.824721 6.587685 6.593358 6.867907 25 C 7.390762 5.626455 5.332552 5.231806 5.558172 26 C 3.299839 2.514513 1.523586 2.534754 2.994814 27 C 3.724543 3.582690 2.532715 3.619720 3.661284 28 C 4.385762 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092991 30 C 4.351269 4.392920 3.848364 4.420314 4.634083 31 C 3.660247 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855834 3.585851 4.860541 5.904533 34 H 4.398157 2.662018 1.921868 2.469773 3.061720 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125487 5.740514 5.870851 4.948534 5.668839 37 H 8.625463 6.561884 6.816770 6.309111 7.040278 38 H 10.098959 8.346823 8.551141 8.270992 8.856980 39 H 8.615666 7.279893 6.927884 7.069098 7.210627 40 H 6.837755 5.136414 4.613934 4.607230 4.787281 41 H 4.019429 3.824103 2.724671 3.859930 3.813248 42 H 5.519603 6.130019 5.434766 6.172652 6.057064 43 H 4.996355 5.073721 4.697679 5.095524 5.347244 44 H 2.718740 1.091196 2.188471 2.810003 4.220995 45 H 3.299558 1.091388 2.176342 2.732618 4.175843 46 H 6.069159 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511145 2.170116 1.092910 48 H 5.863049 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541159 4.942221 3.762451 2.451143 2.423824 25 C 4.158088 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280737 6.755625 27 C 4.868212 7.229869 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214727 7.958901 12.719308 9.088071 31 C 4.527935 6.853057 6.606901 11.479756 7.760381 32 H 6.768698 7.947564 7.061816 8.905534 7.158315 33 H 5.721197 7.616157 7.214118 11.288141 8.079305 34 H 2.422901 4.170343 3.155135 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603777 2.939273 37 H 4.825926 2.737529 2.728300 4.581523 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779866 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776848 8.662130 13.614708 9.866077 44 H 3.376583 5.133025 5.001298 9.872368 6.121698 45 H 2.554309 3.921058 3.532128 8.118771 4.475665 46 H 2.763849 4.791629 4.182426 8.565469 5.078070 47 H 2.689319 4.480376 4.393034 9.430288 5.579061 48 H 3.434345 5.703683 5.399192 10.233748 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029851 9.069995 9.021703 7.912349 6.702386 27 C 8.693036 9.599570 9.351457 8.128487 7.044649 28 C 10.075793 10.982462 10.709932 9.465123 8.405895 29 C 10.838904 11.845223 11.698922 10.508760 9.368178 30 C 10.323012 11.429363 11.445986 10.350494 9.120786 31 C 8.969690 10.099959 10.178105 9.135048 7.873459 32 H 7.941609 8.390483 8.112782 7.341049 6.832596 33 H 9.098842 10.063523 10.119926 9.215081 8.157202 34 H 5.100707 5.995093 5.839869 4.721994 3.527760 35 H 6.800803 8.069979 8.397398 7.540824 6.166303 36 H 2.928276 4.248909 5.272157 5.287111 4.290833 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243792 9.035672 8.656314 7.381274 6.398764 42 H 11.916185 12.911449 12.736224 11.525480 10.406903 43 H 11.054676 12.213230 12.312800 11.263149 10.000800 44 H 7.088523 8.245609 8.554958 7.776865 6.541024 45 H 5.419311 6.517946 6.812215 6.091252 4.901668 46 H 6.433148 7.420163 7.299488 6.144461 4.914606 47 H 6.774076 7.930461 8.086531 7.124214 5.812744 48 H 7.825949 8.928224 8.927639 7.816063 6.534595 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616422 5.599630 6.417020 7.180019 7.193863 33 H 3.148704 3.672830 4.081439 4.071327 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335386 9.139817 10.509623 11.159128 10.518778 38 H 10.049418 10.624567 12.009676 12.843064 12.381097 39 H 8.133780 8.164797 9.447015 10.583106 10.566912 40 H 5.881143 6.106784 7.445558 8.456895 8.301519 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321365 3.651430 4.732405 5.437926 5.220940 47 H 4.003988 4.723032 5.635117 5.956179 5.402027 48 H 2.662833 3.187474 3.923729 4.232046 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461398 0.000000 33 H 3.094385 4.161930 0.000000 34 H 4.431121 5.027103 4.973604 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850982 8.752859 8.539067 5.212962 5.205185 37 H 9.142016 8.404823 9.278377 5.630766 6.814910 38 H 11.035620 9.150801 10.906241 7.019733 8.938904 39 H 9.428990 7.387158 9.488322 5.010012 8.078555 40 H 7.113624 6.460455 7.566498 2.739800 5.624302 41 H 3.368901 5.262060 4.237045 3.170741 4.520414 42 H 3.389606 7.959834 4.838298 6.929723 6.060564 43 H 2.135761 7.983216 4.096215 6.552580 4.572748 44 H 2.806687 5.154058 2.676423 3.641914 2.556706 45 H 4.104505 4.599344 3.786183 2.555168 3.024887 46 H 4.246019 7.406212 6.245684 2.639173 3.062187 47 H 4.424281 8.587438 6.821970 3.870537 2.512197 48 H 3.062406 7.870332 5.725504 3.736734 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305413 0.000000 38 H 4.707900 2.456625 0.000000 39 H 6.301685 4.959123 4.305557 0.000000 40 H 4.763518 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801429 10.082437 7.315653 5.415761 42 H 11.087560 12.242253 13.914597 11.558298 9.475458 43 H 9.723634 11.167261 13.133741 11.531775 9.223256 44 H 6.023670 7.103593 9.054938 8.290250 6.096510 45 H 4.826182 5.525995 7.338632 6.660575 4.587176 46 H 5.803035 6.868178 8.444829 6.372291 4.036962 47 H 5.371084 6.958198 8.858602 7.544207 5.157726 48 H 6.700420 8.105695 9.917318 8.081538 5.697125 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393067 6.056206 4.762104 4.404145 47 H 4.891493 6.870118 5.981904 4.903615 4.822735 48 H 3.550660 5.128920 4.541797 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564171857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000022 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2267 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2772 382. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000110 0.000000641 0.000000231 2 9 0.000000280 0.000001094 0.000000666 3 9 -0.000000379 0.000000474 -0.000000038 4 8 -0.000000150 -0.000000005 -0.000000162 5 7 0.000000744 -0.000000087 0.000000282 6 7 0.000000658 -0.000000558 0.000000352 7 7 0.000000841 -0.000000425 0.000000400 8 7 -0.000000216 0.000000021 -0.000000065 9 7 -0.000000464 -0.000002051 -0.000001152 10 6 0.000000856 -0.000000809 0.000000327 11 6 0.000000853 -0.000000005 0.000000620 12 6 0.000000462 0.000000120 0.000000403 13 6 0.000000096 0.000000301 0.000000221 14 6 -0.000000142 0.000000635 0.000000131 15 6 -0.000000550 0.000000775 -0.000000093 16 6 0.000000003 0.000000396 0.000000122 17 6 -0.000000018 0.000000194 0.000000018 18 6 -0.000000171 -0.000000101 -0.000000199 19 6 -0.000000359 -0.000001774 -0.000000928 20 6 -0.000000223 -0.000000516 -0.000000371 21 6 -0.000000080 -0.000000724 -0.000000329 22 6 -0.000000081 -0.000001124 -0.000000555 23 6 -0.000000401 -0.000001280 -0.000000788 24 6 -0.000000485 -0.000001142 -0.000000774 25 6 -0.000000334 -0.000000789 -0.000000549 26 6 -0.000000010 0.000000556 0.000000301 27 6 -0.000000103 0.000000401 -0.000000004 28 6 -0.000000183 0.000000627 0.000000089 29 6 -0.000000065 0.000000982 0.000000387 30 6 0.000000169 0.000001127 0.000000479 31 6 0.000000137 0.000000958 0.000000434 32 1 0.000000943 -0.000001055 0.000000231 33 1 0.000000874 0.000000212 0.000000721 34 1 -0.000000202 -0.000000097 -0.000000145 35 1 -0.000000037 0.000000908 0.000000339 36 1 -0.000000000 0.000000154 0.000000054 37 1 0.000000047 -0.000000532 -0.000000176 38 1 -0.000000043 -0.000001248 -0.000000545 39 1 -0.000000609 -0.000001314 -0.000000927 40 1 -0.000000506 -0.000000608 -0.000000587 41 1 -0.000000256 0.000000121 -0.000000135 42 1 -0.000000067 0.000001123 0.000000427 43 1 0.000000250 0.000001403 0.000000744 44 1 0.000000598 0.000000451 0.000000569 45 1 0.000000468 0.000000026 0.000000371 46 1 -0.000000717 0.000000545 -0.000000282 47 1 -0.000000720 0.000001000 -0.000000092 48 1 -0.000000599 0.000001001 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000027 Search for a local minimum. Step number 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= 5.23D-11 DEPred=-9.23D-12 R=-5.66D+00 Trust test=-5.66D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.03594805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.810812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976750 6.695598 2 9 0 -1.994332 10.815297 2.800160 3 9 0 2.387437 9.359505 -0.035672 4 8 0 1.081008 8.426308 4.480075 5 7 0 1.111718 11.204394 5.090344 6 7 0 2.122924 10.931874 5.939919 7 7 0 2.690433 12.624089 4.552354 8 7 0 -0.489788 7.380848 6.490491 9 7 0 3.765619 4.212183 11.970148 10 6 0 3.042697 11.808000 5.577969 11 6 0 1.467061 12.210280 4.272049 12 6 0 -0.110324 10.433974 5.116348 13 6 0 -0.055212 9.193690 4.184461 14 6 0 -1.352947 8.342991 4.379185 15 6 0 -1.366347 7.119118 3.456259 16 6 0 -1.476124 7.894298 5.808609 17 6 0 -2.183972 7.277373 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980441 4.692234 11.259922 20 6 0 0.122832 6.437034 8.679356 21 6 0 -0.115410 6.360094 10.059239 22 6 0 0.815454 5.786418 10.908635 23 6 0 2.015155 5.281924 10.387160 24 6 0 2.268654 5.359962 9.011455 25 6 0 1.327998 5.933003 8.170795 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978594 28 6 0 1.300304 9.719491 0.666066 29 6 0 0.336651 10.505361 0.054534 30 6 0 -0.781839 10.868902 0.796898 31 6 0 -0.894626 10.438574 2.108513 32 1 0 4.000348 11.863027 6.078366 33 1 0 0.811839 12.606950 3.508997 34 1 0 0.897434 7.979329 5.329612 35 1 0 -2.211482 8.977551 4.142628 36 1 0 -2.733963 7.070049 8.957438 37 1 0 -1.029294 6.766731 10.479633 38 1 0 0.623723 5.733874 11.974877 39 1 0 3.197007 4.969312 8.608653 40 1 0 1.518824 5.987096 7.104858 41 1 0 1.958422 8.674989 2.423762 42 1 0 0.460289 10.822971 -0.974646 43 1 0 -1.568517 11.481841 0.371004 44 1 0 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6.334060 9.519526 4.972829 5.919997 18 C 2.540625 6.346887 8.769923 4.068076 5.337963 19 C 8.183118 11.567533 12.236238 7.969785 9.163190 20 C 3.979654 7.629975 9.466837 4.744394 6.048688 21 C 4.695208 8.722007 10.824414 6.068585 7.047198 22 C 6.069209 9.946451 11.619637 6.954562 7.955800 23 C 6.759192 10.210620 11.198245 6.756732 7.996756 24 C 6.292589 9.301286 9.892471 5.598785 7.132391 25 C 4.977815 7.982380 8.955972 4.460828 6.109298 26 C 5.260946 2.372442 3.624015 2.357488 3.010148 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670625 29 C 7.835508 3.614969 2.350925 4.945901 5.142835 30 C 6.922659 2.342237 3.607737 4.796067 4.704444 31 C 5.602347 1.352646 4.066185 3.684650 3.674671 32 H 7.999577 6.912348 6.800777 4.784152 3.123167 33 H 6.771551 3.403978 5.058961 4.300373 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241020 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244723 10.599358 6.036574 6.843719 37 H 4.419060 8.734786 11.356416 6.572844 7.302139 38 H 6.765843 10.809741 12.669222 7.976865 8.806902 39 H 7.118191 9.739822 9.729006 5.785623 7.456754 40 H 4.922034 7.360993 7.944483 3.609837 5.607513 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111787 43 H 7.364436 2.554682 4.507690 5.765478 5.434410 44 H 4.146597 2.310726 6.150208 3.359381 2.072097 45 H 3.494406 3.840668 6.765620 2.719067 2.043568 46 H 4.204348 4.648685 5.471307 2.622579 5.177060 47 H 3.462168 4.386394 6.569943 3.940151 5.954600 48 H 4.608857 3.467871 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442879 6.431310 0.000000 9 N 9.176947 11.266758 7.627291 0.000000 10 C 1.320828 1.357194 5.736795 9.953844 0.000000 11 C 2.201424 1.321532 5.663405 11.336386 2.085638 12 C 2.431784 3.599852 3.369546 10.035347 3.470243 13 C 3.293507 4.409256 2.965304 10.001554 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734169 6.925575 3.169136 10.357300 6.776942 16 C 4.711397 6.427231 1.304398 8.888105 5.982475 17 C 6.029912 8.036488 2.305430 7.756006 7.345659 18 C 5.242474 7.366266 1.377543 6.858406 6.548458 19 C 8.244445 10.391818 6.482176 1.162487 9.106184 20 C 5.631027 7.867932 2.461142 5.389728 6.855034 21 C 6.548291 8.799782 3.730692 4.829853 7.728848 22 C 7.271405 9.522163 4.875024 3.508347 8.344822 23 C 7.191070 9.402570 5.085690 2.591201 8.171525 24 C 6.364101 8.533992 4.248322 3.508869 7.346099 25 C 5.531494 7.727870 2.867755 4.830973 6.646693 26 C 4.017561 4.363367 4.421440 11.335008 4.647093 27 C 4.389674 4.473326 5.177429 11.500560 4.769583 28 C 5.473582 5.047017 6.526684 12.813684 5.614677 29 C 6.165261 5.500880 7.201883 13.904811 6.287121 30 C 5.906969 5.407477 6.683474 13.777983 6.194160 31 C 4.901900 4.858135 5.358667 12.559366 5.423556 32 H 2.100222 2.150303 6.357759 9.659379 1.081906 33 H 3.230202 2.148954 6.155947 12.279577 3.145742 34 H 3.254508 5.039123 1.905310 8.155648 4.395742 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899889 8.926152 3.349440 7.712872 8.199926 37 H 6.920542 9.125659 4.072034 5.633697 8.125381 38 H 8.104784 10.336353 5.833603 3.491000 9.146960 39 H 6.620267 8.677890 4.888208 3.492308 7.481745 40 H 5.115941 7.206776 2.520816 5.645303 6.207778 41 H 4.181381 4.545562 4.920042 10.691870 4.576071 42 H 7.112484 6.226179 8.275212 14.906221 7.111672 43 H 6.703881 6.076766 7.445128 14.691531 6.962914 44 H 3.259708 3.955396 4.079934 10.964994 4.116297 45 H 2.521043 4.186136 2.760492 9.208790 3.749575 46 H 5.635030 6.959959 2.985499 9.629239 6.663197 47 H 6.634275 7.914943 3.468627 10.540140 7.738840 48 H 6.076772 6.932284 4.175760 11.318396 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380059 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207031 4.782694 4.811566 3.912246 4.669242 18 C 6.669695 4.379741 4.263791 3.667442 4.342919 19 C 10.375052 8.959013 8.918544 8.913519 9.256429 20 C 7.386588 5.359563 5.275882 4.929713 5.473905 21 C 8.379765 6.405365 6.522722 6.142181 6.763158 22 C 9.259313 7.483811 7.588286 7.339738 7.878722 23 C 9.257273 7.670902 7.619829 7.537241 7.927624 24 C 8.368476 6.824734 6.587693 6.593359 6.867901 25 C 7.390790 5.626469 5.332561 5.231808 5.558166 26 C 3.299842 2.514513 1.523586 2.534754 2.994815 27 C 3.724550 3.582690 2.532715 3.619721 3.661286 28 C 4.385767 4.722856 3.806967 4.766733 4.653831 29 C 4.687431 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585857 4.860542 5.904539 34 H 4.398165 2.662018 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125481 5.740509 5.870849 4.948534 5.668841 37 H 8.625434 6.561860 6.816756 6.309106 7.040282 38 H 10.098941 8.346807 8.551132 8.270989 8.856982 39 H 8.615710 7.279915 6.927898 7.069101 7.210619 40 H 6.837800 5.136441 4.613952 4.607234 4.787271 41 H 4.019439 3.824102 2.724671 3.859931 3.813250 42 H 5.519604 6.130019 5.434767 6.172652 6.057066 43 H 4.996350 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069166 4.220269 2.783100 2.168432 1.092506 47 H 6.834497 4.706990 3.511145 2.170116 1.092910 48 H 5.863052 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715869 1.402411 22 C 5.975346 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267217 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749115 10.280739 6.755625 27 C 4.868213 7.229869 6.544556 10.511700 7.359633 28 C 6.122551 8.522672 7.897233 11.845926 8.739210 29 C 6.573673 8.983931 8.545518 12.897394 9.538583 30 C 5.869204 8.214725 7.958901 12.719310 9.088071 31 C 4.527934 6.853056 6.606900 11.479758 7.760381 32 H 6.768702 7.947570 7.061825 8.905560 7.158329 33 H 5.721196 7.616148 7.214116 11.288153 8.079307 34 H 2.422900 4.170342 3.155134 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407309 40 H 3.779867 4.033610 2.685885 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746003 6.892771 42 H 7.638022 10.050822 9.622082 13.914803 10.608962 43 H 6.515102 8.776846 8.662129 13.614710 9.866077 44 H 3.376579 5.133016 5.001292 9.872369 6.121695 45 H 2.554308 3.921054 3.532125 8.118772 4.475664 46 H 2.763849 4.791631 4.182425 8.565465 5.078068 47 H 2.689320 4.480379 4.393034 9.430284 5.579060 48 H 3.434345 5.703685 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029845 9.069990 9.021704 7.912357 6.702395 27 C 8.693030 9.599565 9.351459 8.128495 7.044658 28 C 10.075787 10.982457 10.709933 9.465132 8.405904 29 C 10.838898 11.845218 11.698924 10.508768 9.368186 30 C 10.323006 11.429358 11.445987 10.350502 9.120794 31 C 8.969683 10.099954 10.178106 9.135056 7.873467 32 H 7.941605 8.390484 8.112805 7.341092 6.832635 33 H 9.098828 10.063514 10.119935 9.215107 8.157227 34 H 5.100701 5.995088 5.839870 4.722002 3.527770 35 H 6.800800 8.069977 8.397398 7.540826 6.166305 36 H 2.928280 4.248911 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243787 9.035668 8.656316 7.381284 6.398774 42 H 11.916179 12.911444 12.736225 11.525488 10.406911 43 H 11.054670 12.213224 12.312801 11.263157 10.000807 44 H 7.088508 8.245597 8.554958 7.776876 6.541035 45 H 5.419296 6.517934 6.812215 6.091264 4.901682 46 H 6.433150 7.420164 7.299484 6.144453 4.914598 47 H 6.774081 7.930465 8.086528 7.124205 5.812735 48 H 7.825949 8.928224 8.927637 7.816058 6.534590 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616415 5.599619 6.417007 7.180006 7.193852 33 H 3.148713 3.672846 4.081455 4.071338 3.593898 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335373 9.139806 10.509611 11.159115 10.518765 38 H 10.049409 10.624559 12.009668 12.843055 12.381088 39 H 8.133794 8.164811 9.447030 10.583120 10.566925 40 H 5.881159 6.106801 7.445574 8.456909 8.301533 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651433 4.732408 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923730 4.232048 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461390 0.000000 33 H 3.094387 4.161930 0.000000 34 H 4.431121 5.027108 4.973614 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850980 8.752865 8.539057 5.212961 5.205185 37 H 9.142003 8.404801 9.278346 5.630755 6.814905 38 H 11.035611 9.150790 10.906222 7.019725 8.938901 39 H 9.429003 7.387220 9.488363 5.010025 8.078559 40 H 7.113639 6.460512 7.566539 2.739821 5.624306 41 H 3.368901 5.262051 4.237063 3.170741 4.520414 42 H 3.389606 7.959819 4.838308 6.929723 6.060564 43 H 2.135761 7.983204 4.096214 6.552579 4.572748 44 H 2.806689 5.154059 2.676417 3.641913 2.556704 45 H 4.104506 4.599346 3.786180 2.555166 3.024890 46 H 4.246020 7.406213 6.245694 2.639172 3.062187 47 H 4.424281 8.587439 6.821974 3.870536 2.512196 48 H 3.062408 7.870329 5.725511 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305423 0.000000 38 H 4.707904 2.456626 0.000000 39 H 6.301679 4.959124 4.305556 0.000000 40 H 4.763512 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801418 10.082429 7.315668 5.415780 42 H 11.087559 12.242241 13.914588 11.558312 9.475472 43 H 9.723633 11.167248 13.133732 11.531788 9.223269 44 H 6.023661 7.103566 9.054920 8.290269 6.096532 45 H 4.826177 5.525968 7.338615 6.660595 4.587202 46 H 5.803037 6.868183 8.444831 6.372281 4.036949 47 H 5.371088 6.958208 8.858609 7.544193 5.157709 48 H 6.700422 8.105697 9.917319 8.081532 5.697118 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490509 6.393070 6.056208 4.762102 4.404145 47 H 4.891495 6.870120 5.981904 4.903613 4.822736 48 H 3.550661 5.128922 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562192762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000012 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3433 2048. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000013 0.000000628 0.000000237 2 9 0.000000344 0.000001082 0.000000644 3 9 -0.000000327 0.000000456 -0.000000078 4 8 -0.000000119 -0.000000024 -0.000000054 5 7 0.000000628 -0.000000165 0.000000487 6 7 0.000000652 -0.000000510 0.000000161 7 7 0.000001058 -0.000000419 0.000000518 8 7 -0.000000219 0.000000038 -0.000000153 9 7 -0.000000475 -0.000002048 -0.000001158 10 6 0.000000864 -0.000000716 0.000000359 11 6 0.000000796 -0.000000163 0.000000536 12 6 0.000000457 0.000000217 0.000000390 13 6 0.000000005 0.000000365 0.000000109 14 6 -0.000000170 0.000000650 0.000000149 15 6 -0.000000576 0.000000817 -0.000000070 16 6 -0.000000140 0.000000381 0.000000060 17 6 -0.000000065 0.000000163 0.000000049 18 6 -0.000000108 -0.000000108 -0.000000128 19 6 -0.000000234 -0.000001823 -0.000000824 20 6 -0.000000208 -0.000000536 -0.000000340 21 6 -0.000000097 -0.000000709 -0.000000396 22 6 -0.000000292 -0.000001066 -0.000000510 23 6 -0.000000360 -0.000001310 -0.000000799 24 6 -0.000000422 -0.000001123 -0.000000888 25 6 -0.000000458 -0.000000702 -0.000000582 26 6 0.000000021 0.000000565 0.000000190 27 6 -0.000000210 0.000000419 0.000000096 28 6 -0.000000177 0.000000601 0.000000150 29 6 -0.000000034 0.000000981 0.000000329 30 6 0.000000091 0.000001140 0.000000581 31 6 0.000000174 0.000000890 0.000000508 32 1 0.000000925 -0.000001054 0.000000223 33 1 0.000000850 0.000000240 0.000000662 34 1 -0.000000114 -0.000000143 -0.000000159 35 1 -0.000000011 0.000000888 0.000000344 36 1 -0.000000025 0.000000165 0.000000053 37 1 0.000000073 -0.000000587 -0.000000178 38 1 -0.000000052 -0.000001278 -0.000000510 39 1 -0.000000560 -0.000001304 -0.000000932 40 1 -0.000000467 -0.000000590 -0.000000565 41 1 -0.000000280 0.000000135 -0.000000150 42 1 -0.000000066 0.000001138 0.000000386 43 1 0.000000237 0.000001421 0.000000722 44 1 0.000000598 0.000000440 0.000000609 45 1 0.000000489 0.000000029 0.000000326 46 1 -0.000000712 0.000000542 -0.000000282 47 1 -0.000000701 0.000001002 -0.000000098 48 1 -0.000000597 0.000000989 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000604 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 0.000000035 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= 1.55D-11 DEPred=-3.81D-12 R=-4.06D+00 Trust test=-4.06D+00 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.44085959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.048464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976748 6.695599 2 9 0 -1.994332 10.815304 2.800162 3 9 0 2.387426 9.359492 -0.035678 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111726 11.204390 5.090343 6 7 0 2.122924 10.931870 5.939929 7 7 0 2.690458 12.624065 4.552351 8 7 0 -0.489790 7.380854 6.490493 9 7 0 3.765627 4.212198 11.970149 10 6 0 3.042707 11.807985 5.577977 11 6 0 1.467084 12.210263 4.272040 12 6 0 -0.110321 10.433978 5.116346 13 6 0 -0.055214 9.193693 4.184461 14 6 0 -1.352951 8.342997 4.379188 15 6 0 -1.366357 7.119124 3.456261 16 6 0 -1.476127 7.894303 5.808612 17 6 0 -2.183976 7.277369 8.050631 18 6 0 -0.864731 7.031734 7.769227 19 6 0 2.980447 4.692246 11.259922 20 6 0 0.122831 6.437036 8.679357 21 6 0 -0.115429 6.360056 10.059234 22 6 0 0.815437 5.786384 10.908631 23 6 0 2.015159 5.281933 10.387160 24 6 0 2.268675 5.360009 9.011461 25 6 0 1.328016 5.933046 8.170801 26 6 0 0.069224 9.646552 2.735065 27 6 0 1.185621 9.289123 1.978590 28 6 0 1.300296 9.719483 0.666062 29 6 0 0.336644 10.505356 0.054531 30 6 0 -0.781843 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000354 11.863009 6.078381 33 1 0 0.811872 12.606930 3.508978 34 1 0 0.897431 7.979332 5.329612 35 1 0 -2.211485 8.977560 4.142633 36 1 0 -2.733968 7.070043 8.957437 37 1 0 -1.029330 6.766658 10.479626 38 1 0 0.623691 5.733809 11.974868 39 1 0 3.197044 4.969392 8.608663 40 1 0 1.518857 5.987168 7.104868 41 1 0 1.958414 8.674981 2.423758 42 1 0 0.460282 10.822964 -0.974650 43 1 0 -1.568519 11.481844 0.371003 44 1 0 -0.941627 11.084358 4.839493 45 1 0 -0.251108 10.109711 6.148895 46 1 0 -0.485597 6.498872 3.638247 47 1 0 -2.260932 6.517510 3.635835 48 1 0 -1.365847 7.427492 2.407928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916611 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441523 3.878649 5.595280 2.844487 0.000000 6 N 5.931754 5.179143 6.184676 3.081332 1.348549 7 N 7.626904 5.318743 5.639085 4.496300 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375465 9 N 9.342771 12.683327 13.135218 9.003729 10.161971 10 C 7.212076 5.837245 6.159354 4.060714 2.081057 11 C 6.590543 4.011700 5.246939 3.809284 1.344500 12 C 4.083917 3.009919 5.825515 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874923 2.437470 3.842908 15 C 3.712533 3.806122 5.594977 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930353 4.262578 17 C 1.713029 6.334065 9.519525 4.972830 5.920004 18 C 2.540625 6.346890 8.769922 4.068077 5.337964 19 C 8.183119 11.567532 12.236235 7.969783 9.163178 20 C 3.979654 7.629976 9.466836 4.744394 6.048685 21 C 4.695207 8.722020 10.824424 6.068598 7.047223 22 C 6.069208 9.946462 11.619645 6.954572 7.955818 23 C 6.759193 10.210620 11.198243 6.756731 7.996747 24 C 6.292591 9.301275 9.892457 5.598770 7.132355 25 C 4.977817 7.982368 8.955958 4.460811 6.109261 26 C 5.260949 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033247 4.670629 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999577 6.912356 6.800799 4.784150 3.123167 33 H 6.771569 3.403987 5.058934 4.300355 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241014 35 H 2.843641 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036576 6.843727 37 H 4.419058 8.734811 11.356436 6.572866 7.302188 38 H 6.765841 10.809758 12.669237 7.976881 8.806936 39 H 7.118193 9.739802 9.728982 5.785597 7.456696 40 H 4.922038 7.360970 7.944456 3.609801 5.607447 41 H 6.555247 4.510749 2.588713 2.249471 3.771666 42 H 8.869206 4.502709 2.595632 5.990265 6.111793 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146613 2.310724 6.150207 3.359381 2.072098 45 H 3.494415 3.840665 6.765622 2.719068 2.043568 46 H 4.204343 4.648683 5.471301 2.622581 5.177058 47 H 3.462158 4.386394 6.569939 3.940152 5.954600 48 H 4.608851 3.467868 4.877591 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442871 6.431300 0.000000 9 N 9.176928 11.266731 7.627292 0.000000 10 C 1.320828 1.357194 5.736785 9.953816 0.000000 11 C 2.201424 1.321532 5.663398 11.336367 2.085638 12 C 2.431783 3.599852 3.369546 10.035344 3.470243 13 C 3.293511 4.409252 2.965303 10.001552 4.286435 14 C 4.606504 5.891237 2.475556 10.044204 5.724075 15 C 5.734171 6.925570 3.169138 10.357305 6.776941 16 C 4.711393 6.427229 1.304398 8.888106 5.982471 17 C 6.029911 8.036493 2.305430 7.756008 7.345659 18 C 5.242468 7.366263 1.377543 6.858406 6.548451 19 C 8.244427 10.391793 6.482176 1.162487 9.106158 20 C 5.631018 7.867923 2.461142 5.389729 6.855021 21 C 6.548311 8.799805 3.730695 4.829853 7.728868 22 C 7.271420 9.522178 4.875027 3.508347 8.344835 23 C 7.191055 9.402549 5.085691 2.591201 8.171502 24 C 6.364054 8.533937 4.248320 3.508870 7.346042 25 C 5.531447 7.727817 2.867752 4.830974 6.646639 26 C 4.017571 4.363367 4.421439 11.335006 4.647100 27 C 4.389688 4.473322 5.177428 11.500558 4.769593 28 C 5.473598 5.047017 6.526683 12.813681 5.614690 29 C 6.165275 5.500886 7.201883 13.904809 6.287135 30 C 5.906980 5.407485 6.683473 13.777981 6.194173 31 C 4.901908 4.858142 5.358667 12.559364 5.423566 32 H 2.100222 2.150303 6.357747 9.659345 1.081906 33 H 3.230202 2.148954 6.155942 12.279560 3.145742 34 H 3.254505 5.039109 1.905309 8.155647 4.395734 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899889 8.926160 3.349440 7.712875 8.199928 37 H 6.920588 9.125712 4.072041 5.633696 8.125430 38 H 8.104815 10.336388 5.833607 3.491000 9.146992 39 H 6.620197 8.677805 4.888204 3.492309 7.481659 40 H 5.115863 7.206691 2.520809 5.645303 6.207690 41 H 4.181395 4.545553 4.920040 10.691867 4.576079 42 H 7.112499 6.226186 8.275211 14.906219 7.111688 43 H 6.703891 6.076777 7.445128 14.691530 6.962927 44 H 3.259706 3.955399 4.079938 10.964993 4.116298 45 H 2.521039 4.186136 2.760492 9.208790 3.749573 46 H 5.635033 6.959949 2.985502 9.629246 6.663194 47 H 6.634276 7.914940 3.468628 10.540146 7.738838 48 H 6.076777 6.932281 4.175763 11.318401 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380053 1.552339 0.000000 14 C 4.787465 2.541600 1.563881 0.000000 15 C 5.883331 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518983 1.503247 2.479214 17 C 7.207041 4.782704 4.811569 3.912245 4.669238 18 C 6.669696 4.379746 4.263793 3.667443 4.342918 19 C 10.375035 8.959010 8.918543 8.913520 9.256434 20 C 7.386583 5.359566 5.275883 4.929713 5.473907 21 C 8.379790 6.405389 6.522736 6.142186 6.763155 22 C 9.259331 7.483831 7.588297 7.339741 7.878720 23 C 9.257259 7.670901 7.619829 7.537242 7.927628 24 C 8.368431 6.824713 6.587680 6.593357 6.867910 25 C 7.390746 5.626447 5.332546 5.231805 5.558175 26 C 3.299836 2.514513 1.523586 2.534754 2.994813 27 C 3.724540 3.582691 2.532715 3.619719 3.661283 28 C 4.385759 4.722857 3.806967 4.766732 4.653828 29 C 4.687429 5.082012 4.350900 5.121834 5.092989 30 C 4.351269 4.392920 3.848364 4.420313 4.634081 31 C 3.660247 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855835 3.585847 4.860539 5.904529 34 H 4.398152 2.662017 1.921868 2.469773 3.061721 35 H 4.898876 2.735719 2.167480 1.093485 2.153864 36 H 8.125494 5.740519 5.870852 4.948533 5.668836 37 H 8.625488 6.561904 6.816781 6.309114 7.040275 38 H 10.098977 8.346837 8.551149 8.270994 8.856978 39 H 8.615641 7.279879 6.927875 7.069096 7.210632 40 H 6.837727 5.136396 4.613922 4.607228 4.787287 41 H 4.019424 3.824103 2.724671 3.859929 3.813247 42 H 5.519602 6.130019 5.434767 6.172651 6.057063 43 H 4.996356 5.073721 4.697679 5.095524 5.347243 44 H 2.718741 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069156 4.220269 2.783099 2.168432 1.092506 47 H 6.834493 4.706991 3.511144 2.170117 1.092910 48 H 5.863047 4.236843 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735051 6.607093 5.695924 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719450 3.025696 2.501347 3.715870 1.402411 22 C 5.975348 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240608 5.749116 10.280737 6.755625 27 C 4.868212 7.229870 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538583 30 C 5.869204 8.214728 7.958902 12.719309 9.088072 31 C 4.527935 6.853059 6.606902 11.479756 7.760382 32 H 6.768697 7.947566 7.061815 8.905528 7.158313 33 H 5.721198 7.616163 7.214120 11.288139 8.079306 34 H 2.422901 4.170344 3.155135 7.093129 3.768219 35 H 2.118887 4.261908 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603779 2.939273 37 H 4.825928 2.737526 2.728300 4.581523 2.162659 38 H 6.862921 5.066084 4.646227 2.674004 3.406726 39 H 6.183358 5.881627 4.632054 2.674491 3.407310 40 H 3.779864 4.033616 2.685886 4.591029 2.151809 41 H 4.884952 7.125616 6.264538 9.746001 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776849 8.662131 13.614709 9.866078 44 H 3.376586 5.133031 5.001301 9.872369 6.121701 45 H 2.554310 3.921064 3.532131 8.118773 4.475668 46 H 2.763849 4.791627 4.182425 8.565471 5.078070 47 H 2.689319 4.480372 4.393032 9.430289 5.579060 48 H 3.434345 5.703681 5.399192 10.233750 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029857 9.070000 9.021703 7.912344 6.702381 27 C 8.693041 9.599575 9.351457 8.128482 7.044643 28 C 10.075798 10.982467 10.709932 9.465118 8.405890 29 C 10.838910 11.845227 11.698922 10.508755 9.368173 30 C 10.323018 11.429368 11.445986 10.350490 9.120781 31 C 8.969696 10.099965 10.178105 9.135044 7.873454 32 H 7.941621 8.390494 8.112777 7.341028 6.832575 33 H 9.098855 10.063534 10.119924 9.215067 8.157188 34 H 5.100712 5.995097 5.839869 4.721989 3.527754 35 H 6.800805 8.069981 8.397398 7.540822 6.166301 36 H 2.928274 4.248907 5.272158 5.287113 4.290836 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243797 9.035676 8.656314 7.381269 6.398758 42 H 11.916190 12.911454 12.736224 11.525475 10.406898 43 H 11.054682 12.213235 12.312800 11.263145 10.000796 44 H 7.088535 8.245619 8.554959 7.776858 6.541017 45 H 5.419324 6.517956 6.812217 6.091244 4.901659 46 H 6.433147 7.420162 7.299490 6.144466 4.914611 47 H 6.774071 7.930457 8.086532 7.124220 5.812750 48 H 7.825947 8.928224 8.927641 7.816066 6.534598 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616425 5.599634 6.417026 7.180025 7.193868 33 H 3.148699 3.672822 4.081431 4.071321 3.593891 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294806 8.306130 9.593837 10.024558 9.210675 37 H 8.335396 9.139827 10.509632 11.159137 10.518788 38 H 10.049426 10.624575 12.009683 12.843072 12.381105 39 H 8.133771 8.164787 9.447006 10.583097 10.566903 40 H 5.881131 6.106773 7.445547 8.456885 8.301509 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321363 3.651428 4.732402 5.437924 5.220939 47 H 4.003988 4.723031 5.635116 5.956178 5.402026 48 H 2.662832 3.187474 3.923727 4.232044 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461402 0.000000 33 H 3.094382 4.161930 0.000000 34 H 4.431121 5.027100 4.973599 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850984 8.752861 8.539075 5.212962 5.205184 37 H 9.142027 8.404848 9.278401 5.630775 6.814914 38 H 11.035628 9.150820 10.906260 7.019739 8.938907 39 H 9.428982 7.387123 9.488298 5.010003 8.078553 40 H 7.113614 6.460419 7.566472 2.739785 5.624298 41 H 3.368901 5.262064 4.237037 3.170741 4.520414 42 H 3.389606 7.959840 4.838292 6.929723 6.060564 43 H 2.135761 7.983220 4.096214 6.552580 4.572749 44 H 2.806687 5.154058 2.676425 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024886 46 H 4.246017 7.406213 6.245679 2.639175 3.062187 47 H 4.424280 8.587438 6.821968 3.870537 2.512197 48 H 3.062405 7.870334 5.725500 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305405 0.000000 38 H 4.707897 2.456625 0.000000 39 H 6.301689 4.959123 4.305557 0.000000 40 H 4.763523 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801438 10.082444 7.315643 5.415749 42 H 11.087560 12.242263 13.914605 11.558289 9.475448 43 H 9.723636 11.167271 13.133749 11.531767 9.223247 44 H 6.023676 7.103613 9.054953 8.290237 6.096495 45 H 4.826187 5.526016 7.338648 6.660561 4.587158 46 H 5.803033 6.868175 8.444827 6.372298 4.036972 47 H 5.371080 6.958189 8.858595 7.544216 5.157738 48 H 6.700417 8.105693 9.917317 8.081543 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529722 0.000000 45 H 4.562574 7.194422 6.082956 1.772368 0.000000 46 H 3.490504 6.393065 6.056204 4.762104 4.404146 47 H 4.891492 6.870117 5.981903 4.903616 4.822735 48 H 3.550660 5.128919 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563877511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000022 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2574 447. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 0.000000635 0.000000234 2 9 0.000000272 0.000001096 0.000000668 3 9 -0.000000375 0.000000477 -0.000000043 4 8 -0.000000144 -0.000000004 -0.000000167 5 7 0.000000683 -0.000000136 0.000000283 6 7 0.000000719 -0.000000555 0.000000381 7 7 0.000000866 -0.000000482 0.000000482 8 7 -0.000000252 0.000000057 -0.000000135 9 7 -0.000000456 -0.000002055 -0.000001144 10 6 0.000000853 -0.000000759 0.000000265 11 6 0.000000893 0.000000063 0.000000601 12 6 0.000000437 0.000000109 0.000000409 13 6 0.000000076 0.000000299 0.000000193 14 6 -0.000000151 0.000000648 0.000000139 15 6 -0.000000546 0.000000766 -0.000000090 16 6 0.000000052 0.000000382 0.000000083 17 6 -0.000000059 0.000000195 0.000000041 18 6 -0.000000182 -0.000000114 -0.000000166 19 6 -0.000000448 -0.000001721 -0.000001009 20 6 -0.000000207 -0.000000531 -0.000000313 21 6 -0.000000077 -0.000000719 -0.000000348 22 6 -0.000000032 -0.000001145 -0.000000577 23 6 -0.000000371 -0.000001301 -0.000000748 24 6 -0.000000477 -0.000001157 -0.000000713 25 6 -0.000000344 -0.000000786 -0.000000551 26 6 -0.000000001 0.000000567 0.000000278 27 6 -0.000000126 0.000000412 0.000000009 28 6 -0.000000178 0.000000613 0.000000117 29 6 -0.000000061 0.000000986 0.000000380 30 6 0.000000165 0.000001130 0.000000474 31 6 0.000000170 0.000000931 0.000000458 32 1 0.000000915 -0.000001062 0.000000222 33 1 0.000000847 0.000000214 0.000000706 34 1 -0.000000196 -0.000000104 -0.000000138 35 1 -0.000000033 0.000000901 0.000000345 36 1 0.000000009 0.000000155 0.000000057 37 1 0.000000056 -0.000000526 -0.000000177 38 1 -0.000000041 -0.000001240 -0.000000546 39 1 -0.000000615 -0.000001320 -0.000000930 40 1 -0.000000509 -0.000000613 -0.000000597 41 1 -0.000000260 0.000000127 -0.000000139 42 1 -0.000000066 0.000001126 0.000000419 43 1 0.000000242 0.000001408 0.000000742 44 1 0.000000603 0.000000454 0.000000562 45 1 0.000000477 0.000000031 0.000000378 46 1 -0.000000721 0.000000545 -0.000000285 47 1 -0.000000719 0.000001002 -0.000000092 48 1 -0.000000599 0.000001003 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000033 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= -7.28D-12 DEPred=-1.05D-11 R= 6.94D-01 Trust test= 6.94D-01 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.19516410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91704 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 -0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 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2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 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-0.00000 0.00079 D121 3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000023 0.000004 NO Predicted change in Energy=-9.296998D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976750 6.695598 2 9 0 -1.994332 10.815297 2.800160 3 9 0 2.387437 9.359504 -0.035673 4 8 0 1.081008 8.426308 4.480075 5 7 0 1.111718 11.204394 5.090343 6 7 0 2.122925 10.931874 5.939918 7 7 0 2.690433 12.624089 4.552353 8 7 0 -0.489788 7.380849 6.490491 9 7 0 3.765619 4.212183 11.970149 10 6 0 3.042698 11.808000 5.577967 11 6 0 1.467061 12.210281 4.272049 12 6 0 -0.110324 10.433974 5.116348 13 6 0 -0.055211 9.193690 4.184461 14 6 0 -1.352947 8.342992 4.379185 15 6 0 -1.366348 7.119118 3.456259 16 6 0 -1.476124 7.894298 5.808609 17 6 0 -2.183972 7.277373 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980440 4.692233 11.259922 20 6 0 0.122832 6.437034 8.679357 21 6 0 -0.115411 6.360091 10.059239 22 6 0 0.815452 5.786415 10.908635 23 6 0 2.015155 5.281924 10.387160 24 6 0 2.268655 5.359965 9.011456 25 6 0 1.327999 5.933006 8.170796 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978593 28 6 0 1.300304 9.719491 0.666066 29 6 0 0.336651 10.505361 0.054534 30 6 0 -0.781839 10.868902 0.796898 31 6 0 -0.894626 10.438574 2.108513 32 1 0 4.000349 11.863027 6.078364 33 1 0 0.811839 12.606950 3.508997 34 1 0 0.897434 7.979330 5.329612 35 1 0 -2.211482 8.977552 4.142629 36 1 0 -2.733963 7.070048 8.957438 37 1 0 -1.029297 6.766725 10.479633 38 1 0 0.623720 5.733868 11.974877 39 1 0 3.197010 4.969318 8.608654 40 1 0 1.518827 5.987101 7.104859 41 1 0 1.958422 8.674988 2.423762 42 1 0 0.460289 10.822970 -0.974647 43 1 0 -1.568517 11.481841 0.371004 44 1 0 -0.941633 11.084349 4.839496 45 1 0 -0.251106 10.109705 6.148897 46 1 0 -0.485587 6.498867 3.638247 47 1 0 -2.260923 6.517503 3.635831 48 1 0 -1.365835 7.427485 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441515 3.878644 5.595276 2.844492 0.000000 6 N 5.931754 5.179138 6.184658 3.081329 1.348549 7 N 7.626895 5.318734 5.639087 4.496313 2.190275 8 N 2.553697 5.260954 7.401643 2.757202 4.375470 9 N 9.342770 12.683329 13.135222 9.003732 10.161985 10 C 7.212073 5.837237 6.159339 4.060718 2.081057 11 C 6.590531 4.011692 5.246950 3.809299 1.344500 12 C 4.083908 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712538 3.806123 5.594981 2.957448 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334060 9.519526 4.972829 5.919998 18 C 2.540625 6.346887 8.769923 4.068077 5.337964 19 C 8.183118 11.567534 12.236239 7.969786 9.163191 20 C 3.979654 7.629975 9.466837 4.744395 6.048689 21 C 4.695207 8.722008 10.824415 6.068587 7.047201 22 C 6.069209 9.946452 11.619638 6.954563 7.955803 23 C 6.759192 10.210620 11.198245 6.756733 7.996757 24 C 6.292589 9.301285 9.892470 5.598784 7.132390 25 C 4.977815 7.982379 8.955972 4.460827 6.109296 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033246 4.670625 29 C 7.835509 3.614969 2.350925 4.945901 5.142835 30 C 6.922659 2.342237 3.607737 4.796067 4.704444 31 C 5.602348 1.352646 4.066185 3.684650 3.674671 32 H 7.999578 6.912348 6.800776 4.784152 3.123167 33 H 6.771552 3.403978 5.058962 4.300374 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241020 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244723 10.599358 6.036574 6.843720 37 H 4.419060 8.734788 11.356418 6.572846 7.302143 38 H 6.765843 10.809743 12.669224 7.976867 8.806906 39 H 7.118191 9.739821 9.729005 5.785621 7.456751 40 H 4.922034 7.360991 7.944481 3.609835 5.607509 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111787 43 H 7.364436 2.554682 4.507690 5.765478 5.434409 44 H 4.146598 2.310726 6.150208 3.359381 2.072097 45 H 3.494408 3.840669 6.765620 2.719067 2.043569 46 H 4.204348 4.648685 5.471307 2.622580 5.177060 47 H 3.462167 4.386394 6.569943 3.940151 5.954600 48 H 4.608856 3.467870 4.877593 3.358347 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431310 0.000000 9 N 9.176948 11.266760 7.627291 0.000000 10 C 1.320828 1.357194 5.736795 9.953845 0.000000 11 C 2.201424 1.321532 5.663405 11.336387 2.085638 12 C 2.431784 3.599852 3.369546 10.035348 3.470243 13 C 3.293507 4.409257 2.965304 10.001554 4.286434 14 C 4.606505 5.891240 2.475556 10.044203 5.724077 15 C 5.734169 6.925575 3.169136 10.357300 6.776942 16 C 4.711397 6.427231 1.304397 8.888105 5.982475 17 C 6.029913 8.036489 2.305430 7.756007 7.345660 18 C 5.242475 7.366267 1.377543 6.858406 6.548459 19 C 8.244446 10.391819 6.482176 1.162487 9.106185 20 C 5.631028 7.867933 2.461142 5.389728 6.855035 21 C 6.548294 8.799785 3.730692 4.829853 7.728852 22 C 7.271409 9.522166 4.875025 3.508347 8.344826 23 C 7.191071 9.402571 5.085690 2.591201 8.171526 24 C 6.364099 8.533990 4.248322 3.508869 7.346097 25 C 5.531492 7.727868 2.867755 4.830973 6.646691 26 C 4.017561 4.363367 4.421440 11.335009 4.647092 27 C 4.389673 4.473326 5.177429 11.500561 4.769583 28 C 5.473582 5.047017 6.526684 12.813684 5.614676 29 C 6.165260 5.500880 7.201883 13.904811 6.287120 30 C 5.906969 5.407477 6.683474 13.777983 6.194160 31 C 4.901899 4.858135 5.358667 12.559366 5.423556 32 H 2.100222 2.150303 6.357759 9.659381 1.081906 33 H 3.230202 2.148954 6.155947 12.279577 3.145742 34 H 3.254508 5.039123 1.905310 8.155649 4.395743 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899891 8.926153 3.349440 7.712872 8.199928 37 H 6.920548 9.125664 4.072035 5.633697 8.125387 38 H 8.104789 10.336358 5.833603 3.491000 9.146965 39 H 6.620263 8.677887 4.888208 3.492308 7.481741 40 H 5.115936 7.206771 2.520816 5.645304 6.207773 41 H 4.181381 4.545562 4.920042 10.691870 4.576071 42 H 7.112483 6.226178 8.275212 14.906221 7.111671 43 H 6.703881 6.076765 7.445128 14.691532 6.962913 44 H 3.259708 3.955396 4.079934 10.964994 4.116297 45 H 2.521043 4.186136 2.760492 9.208790 3.749575 46 H 5.635031 6.959959 2.985499 9.629240 6.663197 47 H 6.634276 7.914944 3.468627 10.540140 7.738840 48 H 6.076772 6.932284 4.175761 11.318396 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207032 4.782695 4.811566 3.912246 4.669241 18 C 6.669696 4.379741 4.263791 3.667442 4.342919 19 C 10.375053 8.959013 8.918545 8.913519 9.256430 20 C 7.386588 5.359564 5.275883 4.929713 5.473906 21 C 8.379768 6.405367 6.522723 6.142182 6.763158 22 C 9.259315 7.483813 7.588287 7.339738 7.878722 23 C 9.257273 7.670902 7.619830 7.537241 7.927624 24 C 8.368474 6.824733 6.587692 6.593359 6.867902 25 C 7.390788 5.626468 5.332560 5.231808 5.558167 26 C 3.299842 2.514513 1.523586 2.534754 2.994815 27 C 3.724551 3.582690 2.532715 3.619721 3.661286 28 C 4.385768 4.722856 3.806966 4.766733 4.653831 29 C 4.687431 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585857 4.860542 5.904539 34 H 4.398166 2.662018 1.921868 2.469772 3.061719 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125482 5.740510 5.870850 4.948534 5.668840 37 H 8.625439 6.561863 6.816758 6.309107 7.040282 38 H 10.098945 8.346810 8.551134 8.270989 8.856982 39 H 8.615707 7.279913 6.927897 7.069101 7.210621 40 H 6.837796 5.136437 4.613950 4.607233 4.787272 41 H 4.019439 3.824102 2.724671 3.859931 3.813250 42 H 5.519604 6.130019 5.434767 6.172652 6.057066 43 H 4.996350 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069167 4.220269 2.783100 2.168432 1.092506 47 H 6.834497 4.706990 3.511145 2.170116 1.092910 48 H 5.863052 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267217 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280739 6.755625 27 C 4.868213 7.229870 6.544557 10.511701 7.359633 28 C 6.122551 8.522672 7.897233 11.845926 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869204 8.214726 7.958901 12.719311 9.088072 31 C 4.527934 6.853056 6.606900 11.479758 7.760382 32 H 6.768702 7.947571 7.061826 8.905562 7.158331 33 H 5.721196 7.616149 7.214117 11.288154 8.079308 34 H 2.422900 4.170343 3.155135 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737532 2.728299 4.581524 2.162659 38 H 6.862919 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407310 40 H 3.779867 4.033610 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746004 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776846 8.662129 13.614710 9.866077 44 H 3.376579 5.133017 5.001293 9.872369 6.121695 45 H 2.554309 3.921055 3.532125 8.118773 4.475664 46 H 2.763849 4.791630 4.182425 8.565465 5.078069 47 H 2.689320 4.480379 4.393034 9.430285 5.579061 48 H 3.434345 5.703684 5.399192 10.233746 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029846 9.069991 9.021704 7.912356 6.702394 27 C 8.693031 9.599566 9.351459 8.128495 7.044657 28 C 10.075789 10.982459 10.709934 9.465131 8.405903 29 C 10.838899 11.845219 11.698924 10.508767 9.368186 30 C 10.323007 11.429359 11.445988 10.350501 9.120793 31 C 8.969684 10.099955 10.178106 9.135055 7.873466 32 H 7.941609 8.390489 8.112806 7.341090 6.832633 33 H 9.098830 10.063516 10.119936 9.215105 8.157225 34 H 5.100702 5.995090 5.839871 4.722001 3.527769 35 H 6.800801 8.069977 8.397398 7.540825 6.166305 36 H 2.928279 4.248910 5.272155 5.287107 4.290829 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243788 9.035669 8.656316 7.381283 6.398773 42 H 11.916180 12.911445 12.736226 11.525488 10.406911 43 H 11.054671 12.213225 12.312801 11.263156 10.000807 44 H 7.088510 8.245599 8.554958 7.776874 6.541034 45 H 5.419298 6.517936 6.812215 6.091262 4.901680 46 H 6.433150 7.420164 7.299485 6.144455 4.914599 47 H 6.774081 7.930464 8.086529 7.124207 5.812736 48 H 7.825949 8.928224 8.927637 7.816059 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616415 5.599619 6.417006 7.180005 7.193851 33 H 3.148714 3.672846 4.081456 4.071339 3.593898 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335375 9.139807 10.509613 11.159117 10.518767 38 H 10.049411 10.624561 12.009669 12.843057 12.381090 39 H 8.133792 8.164810 9.447029 10.583119 10.566924 40 H 5.881157 6.106800 7.445572 8.456908 8.301531 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651433 4.732408 5.437928 5.220942 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923730 4.232047 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461390 0.000000 33 H 3.094387 4.161930 0.000000 34 H 4.431121 5.027108 4.973614 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850981 8.752867 8.539058 5.212961 5.205185 37 H 9.142005 8.404808 9.278350 5.630757 6.814906 38 H 11.035613 9.150796 10.906226 7.019727 8.938902 39 H 9.429002 7.387215 9.488360 5.010024 8.078559 40 H 7.113637 6.460507 7.566535 2.739819 5.624305 41 H 3.368901 5.262050 4.237064 3.170741 4.520414 42 H 3.389606 7.959818 4.838309 6.929723 6.060564 43 H 2.135761 7.983203 4.096214 6.552579 4.572748 44 H 2.806689 5.154059 2.676417 3.641912 2.556704 45 H 4.104507 4.599346 3.786180 2.555166 3.024890 46 H 4.246020 7.406214 6.245695 2.639172 3.062187 47 H 4.424281 8.587440 6.821973 3.870536 2.512196 48 H 3.062407 7.870329 5.725511 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305422 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301680 4.959124 4.305556 0.000000 40 H 4.763512 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801420 10.082431 7.315667 5.415778 42 H 11.087559 12.242243 13.914590 11.558311 9.475471 43 H 9.723633 11.167249 13.133734 11.531787 9.223268 44 H 6.023662 7.103570 9.054923 8.290267 6.096529 45 H 4.826178 5.525972 7.338617 6.660593 4.587199 46 H 5.803037 6.868182 8.444831 6.372283 4.036951 47 H 5.371087 6.958207 8.858608 7.544195 5.157712 48 H 6.700422 8.105697 9.917319 8.081533 5.697119 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490510 6.393070 6.056208 4.762102 4.404145 47 H 4.891495 6.870120 5.981904 4.903613 4.822736 48 H 3.550662 5.128922 4.541798 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561760586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000020 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3134 2917. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2788 366. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000010 0.000000636 0.000000238 2 9 0.000000370 0.000001072 0.000000631 3 9 -0.000000304 0.000000448 -0.000000095 4 8 -0.000000124 -0.000000031 -0.000000022 5 7 0.000000741 -0.000000202 0.000000619 6 7 0.000000484 -0.000000455 -0.000000034 7 7 0.000001215 -0.000000306 0.000000496 8 7 -0.000000232 0.000000046 -0.000000160 9 7 -0.000000414 -0.000002086 -0.000001103 10 6 0.000000865 -0.000000772 0.000000448 11 6 0.000000595 -0.000000346 0.000000560 12 6 0.000000530 0.000000317 0.000000402 13 6 -0.000000017 0.000000388 0.000000094 14 6 -0.000000176 0.000000643 0.000000142 15 6 -0.000000585 0.000000829 -0.000000071 16 6 -0.000000111 0.000000357 0.000000122 17 6 -0.000000089 0.000000164 0.000000054 18 6 -0.000000080 -0.000000080 -0.000000216 19 6 -0.000000516 -0.000001647 -0.000001077 20 6 -0.000000201 -0.000000541 -0.000000366 21 6 -0.000000098 -0.000000723 -0.000000308 22 6 -0.000000145 -0.000001136 -0.000000550 23 6 -0.000000234 -0.000001385 -0.000000712 24 6 -0.000000440 -0.000001137 -0.000000708 25 6 -0.000000399 -0.000000723 -0.000000598 26 6 0.000000019 0.000000562 0.000000166 27 6 -0.000000242 0.000000422 0.000000133 28 6 -0.000000176 0.000000600 0.000000158 29 6 -0.000000035 0.000000987 0.000000309 30 6 0.000000065 0.000001143 0.000000619 31 6 0.000000184 0.000000874 0.000000528 32 1 0.000000960 -0.000001039 0.000000229 33 1 0.000000859 0.000000266 0.000000640 34 1 -0.000000104 -0.000000140 -0.000000174 35 1 -0.000000006 0.000000884 0.000000344 36 1 -0.000000041 0.000000162 0.000000060 37 1 0.000000054 -0.000000585 -0.000000180 38 1 -0.000000074 -0.000001268 -0.000000543 39 1 -0.000000593 -0.000001282 -0.000000948 40 1 -0.000000471 -0.000000583 -0.000000568 41 1 -0.000000281 0.000000135 -0.000000155 42 1 -0.000000065 0.000001140 0.000000378 43 1 0.000000239 0.000001422 0.000000716 44 1 0.000000601 0.000000420 0.000000623 45 1 0.000000484 0.000000027 0.000000288 46 1 -0.000000709 0.000000541 -0.000000282 47 1 -0.000000698 0.000000999 -0.000000101 48 1 -0.000000597 0.000000981 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000606 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 0.000000048 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -2.59D-11 DEPred=-9.30D-12 R= 2.79D+00 Trust test= 2.79D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.17196944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791269D-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 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.710986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964506 7.976745 6.695598 2 9 0 -1.994332 10.815306 2.800162 3 9 0 2.387422 9.359488 -0.035681 4 8 0 1.081003 8.426309 4.480074 5 7 0 1.111729 11.204387 5.090344 6 7 0 2.122924 10.931867 5.939933 7 7 0 2.690468 12.624055 4.552351 8 7 0 -0.489790 7.380857 6.490494 9 7 0 3.765630 4.212205 11.970150 10 6 0 3.042711 11.807977 5.577982 11 6 0 1.467093 12.210257 4.272039 12 6 0 -0.110320 10.433980 5.116345 13 6 0 -0.055215 9.193694 4.184461 14 6 0 -1.352953 8.343000 4.379189 15 6 0 -1.366361 7.119127 3.456261 16 6 0 -1.476128 7.894304 5.808612 17 6 0 -2.183977 7.277366 8.050630 18 6 0 -0.864731 7.031734 7.769227 19 6 0 2.980449 4.692252 11.259923 20 6 0 0.122831 6.437037 8.679357 21 6 0 -0.115435 6.360044 10.059233 22 6 0 0.815432 5.786373 10.908629 23 6 0 2.015161 5.281937 10.387161 24 6 0 2.268682 5.360026 9.011464 25 6 0 1.328023 5.933061 8.170803 26 6 0 0.069223 9.646552 2.735064 27 6 0 1.185619 9.289121 1.978589 28 6 0 1.300293 9.719481 0.666060 29 6 0 0.336642 10.505354 0.054530 30 6 0 -0.781844 10.868903 0.796896 31 6 0 -0.894629 10.438577 2.108513 32 1 0 4.000357 11.863000 6.078388 33 1 0 0.811885 12.606923 3.508973 34 1 0 0.897430 7.979333 5.329612 35 1 0 -2.211486 8.977563 4.142635 36 1 0 -2.733970 7.070038 8.957435 37 1 0 -1.029341 6.766635 10.479623 38 1 0 0.623681 5.733788 11.974865 39 1 0 3.197057 4.969420 8.608666 40 1 0 1.518869 5.987193 7.104872 41 1 0 1.958411 8.674979 2.423757 42 1 0 0.460279 10.822962 -0.974652 43 1 0 -1.568521 11.481845 0.371003 44 1 0 -0.941624 11.084361 4.839491 45 1 0 -0.251109 10.109713 6.148894 46 1 0 -0.485601 6.498873 3.638246 47 1 0 -2.260937 6.517514 3.635836 48 1 0 -1.365852 7.427495 2.407928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916614 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634307 4.241120 4.792660 0.000000 5 N 5.441526 3.878651 5.595282 2.844485 0.000000 6 N 5.931755 5.179145 6.184683 3.081332 1.348549 7 N 7.626908 5.318748 5.639085 4.496295 2.190276 8 N 2.553697 5.260954 7.401641 2.757200 4.375462 9 N 9.342771 12.683326 13.135217 9.003729 10.161964 10 C 7.212077 5.837249 6.159360 4.060711 2.081057 11 C 6.590549 4.011704 5.246936 3.809279 1.344500 12 C 4.083922 3.009919 5.825515 2.419677 1.444856 13 C 4.031222 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874923 2.437470 3.842908 15 C 3.712530 3.806121 5.594976 2.957450 5.049803 16 C 1.734592 4.225111 7.157481 2.930352 4.262577 17 C 1.713029 6.334067 9.519525 4.972831 5.920006 18 C 2.540625 6.346891 8.769921 4.068077 5.337963 19 C 8.183119 11.567532 12.236234 7.969783 9.163172 20 C 3.979654 7.629977 9.466835 4.744394 6.048683 21 C 4.695206 8.722025 10.824427 6.068602 7.047229 22 C 6.069208 9.946465 11.619648 6.954575 7.955822 23 C 6.759194 10.210619 11.198242 6.756730 7.996741 24 C 6.292592 9.301271 9.892453 5.598765 7.132341 25 C 4.977818 7.982364 8.955954 4.460806 6.109247 26 C 5.260950 2.372442 3.624015 2.357488 3.010152 27 C 6.418414 3.621644 2.346607 2.648172 3.654685 28 C 7.588212 4.075509 1.343088 4.033247 4.670631 29 C 7.835511 3.614970 2.350925 4.945901 5.142843 30 C 6.922664 2.342237 3.607737 4.796067 4.704452 31 C 5.602353 1.352645 4.066185 3.684650 3.674678 32 H 7.999577 6.912360 6.800807 4.784149 3.123167 33 H 6.771577 3.403991 5.058925 4.300348 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241011 35 H 2.843642 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244730 10.599357 6.036577 6.843730 37 H 4.419058 8.734819 11.356442 6.572874 7.302203 38 H 6.765840 10.809764 12.669242 7.976886 8.806945 39 H 7.118194 9.739796 9.728974 5.785589 7.456675 40 H 4.922039 7.360963 7.944448 3.609789 5.607424 41 H 6.555247 4.510749 2.588713 2.249471 3.771666 42 H 8.869207 4.502709 2.595632 5.990265 6.111796 43 H 7.364442 2.554682 4.507690 5.765478 5.434418 44 H 4.146621 2.310724 6.150205 3.359381 2.072098 45 H 3.494418 3.840663 6.765623 2.719069 2.043568 46 H 4.204340 4.648682 5.471299 2.622581 5.177057 47 H 3.462154 4.386394 6.569938 3.940152 5.954599 48 H 4.608849 3.467867 4.877590 3.358350 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442866 6.431296 0.000000 9 N 9.176919 11.266717 7.627292 0.000000 10 C 1.320828 1.357194 5.736779 9.953802 0.000000 11 C 2.201424 1.321533 5.663395 11.336358 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470242 13 C 3.293512 4.409251 2.965303 10.001552 4.286435 14 C 4.606503 5.891237 2.475556 10.044204 5.724075 15 C 5.734171 6.925569 3.169140 10.357307 6.776941 16 C 4.711391 6.427228 1.304398 8.888105 5.982468 17 C 6.029910 8.036495 2.305430 7.756008 7.345658 18 C 5.242465 7.366260 1.377543 6.858406 6.548447 19 C 8.244418 10.391781 6.482176 1.162487 9.106145 20 C 5.631013 7.867917 2.461142 5.389729 6.855014 21 C 6.548315 8.799810 3.730696 4.829853 7.728872 22 C 7.271422 9.522180 4.875028 3.508347 8.344836 23 C 7.191047 9.402539 5.085691 2.591201 8.171491 24 C 6.364036 8.533915 4.248320 3.508869 7.346019 25 C 5.531429 7.727798 2.867751 4.830974 6.646617 26 C 4.017575 4.363368 4.421439 11.335005 4.647103 27 C 4.389693 4.473322 5.177427 11.500557 4.769597 28 C 5.473604 5.047019 6.526683 12.813680 5.614696 29 C 6.165281 5.500890 7.201882 13.904808 6.287142 30 C 5.906985 5.407491 6.683473 13.777980 6.194180 31 C 4.901912 4.858146 5.358666 12.559363 5.423570 32 H 2.100222 2.150303 6.357740 9.659327 1.081906 33 H 3.230202 2.148954 6.155940 12.279552 3.145742 34 H 3.254502 5.039104 1.905309 8.155646 4.395729 35 H 5.082981 6.123228 3.320565 10.940957 6.138245 36 H 6.899888 8.926163 3.349440 7.712876 8.199928 37 H 6.920601 9.125728 4.072043 5.633696 8.125444 38 H 8.104823 10.336397 5.833608 3.491000 9.146999 39 H 6.620171 8.677774 4.888203 3.492309 7.481626 40 H 5.115835 7.206660 2.520808 5.645303 6.207658 41 H 4.181400 4.545550 4.920040 10.691866 4.576081 42 H 7.112505 6.226190 8.275211 14.906218 7.111696 43 H 6.703896 6.076784 7.445128 14.691529 6.962933 44 H 3.259705 3.955400 4.079940 10.964992 4.116298 45 H 2.521038 4.186136 2.760492 9.208789 3.749572 46 H 5.635033 6.959946 2.985504 9.629249 6.663193 47 H 6.634275 7.914939 3.468630 10.540148 7.738837 48 H 6.076779 6.932281 4.175764 11.318404 6.976625 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380051 1.552339 0.000000 14 C 4.787465 2.541600 1.563881 0.000000 15 C 5.883329 3.914303 2.559923 1.532918 0.000000 16 C 5.445279 2.965572 2.518983 1.503247 2.479214 17 C 7.207044 4.782708 4.811570 3.912245 4.669236 18 C 6.669695 4.379748 4.263794 3.667443 4.342918 19 C 10.375026 8.959009 8.918543 8.913520 9.256436 20 C 7.386580 5.359567 5.275884 4.929714 5.473908 21 C 8.379797 6.405397 6.522740 6.142187 6.763154 22 C 9.259334 7.483837 7.588300 7.339743 7.878720 23 C 9.257252 7.670900 7.619828 7.537242 7.927630 24 C 8.368415 6.824706 6.587676 6.593356 6.867915 25 C 7.390730 5.626439 5.332542 5.231804 5.558179 26 C 3.299836 2.514513 1.523586 2.534754 2.994813 27 C 3.724537 3.582691 2.532715 3.619719 3.661282 28 C 4.385757 4.722857 3.806967 4.766732 4.653827 29 C 4.687429 5.082012 4.350900 5.121834 5.092988 30 C 4.351272 4.392920 3.848364 4.420313 4.634080 31 C 3.660249 3.108411 2.562013 3.123696 3.613545 32 H 3.130640 4.457050 5.211508 6.628394 7.627682 33 H 1.081162 2.855835 3.585845 4.860539 5.904527 34 H 4.398147 2.662017 1.921868 2.469773 3.061722 35 H 4.898878 2.735719 2.167480 1.093485 2.153864 36 H 8.125498 5.740524 5.870854 4.948533 5.668834 37 H 8.625504 6.561918 6.816789 6.309117 7.040273 38 H 10.098987 8.346847 8.551155 8.270996 8.856977 39 H 8.615615 7.279867 6.927868 7.069095 7.210638 40 H 6.837701 5.136381 4.613912 4.607226 4.787294 41 H 4.019419 3.824103 2.724671 3.859929 3.813246 42 H 5.519604 6.130019 5.434766 6.172651 6.057061 43 H 4.996360 5.073721 4.697679 5.095524 5.347242 44 H 2.718743 1.091196 2.188472 2.810006 4.220996 45 H 3.299559 1.091388 2.176342 2.732617 4.175843 46 H 6.069152 4.220270 2.783099 2.168432 1.092506 47 H 6.834492 4.706991 3.511145 2.170117 1.092910 48 H 5.863046 4.236843 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735050 6.607093 5.695924 0.000000 20 C 3.594645 2.534328 1.468769 4.227242 0.000000 21 C 4.719450 3.025695 2.501347 3.715869 1.402411 22 C 5.975348 4.403143 3.772230 2.451083 2.423368 23 C 6.322710 5.203256 4.267217 1.428714 2.798528 24 C 5.541158 4.942223 3.762452 2.451143 2.423824 25 C 4.158086 3.762412 2.485260 3.716555 1.401822 26 C 3.860723 6.240609 5.749116 10.280736 6.755625 27 C 4.868212 7.229870 6.544556 10.511697 7.359632 28 C 6.122550 8.522672 7.897233 11.845922 8.739209 29 C 6.573673 8.983933 8.545518 12.897392 9.538583 30 C 5.869205 8.214729 7.958903 12.719308 9.088072 31 C 4.527936 6.853060 6.606902 11.479756 7.760383 32 H 6.768693 7.947564 7.061809 8.905512 7.158304 33 H 5.721199 7.616169 7.214121 11.288132 8.079304 34 H 2.422901 4.170344 3.155135 7.093128 3.768219 35 H 2.118887 4.261908 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603779 2.939274 37 H 4.825930 2.737524 2.728300 4.581523 2.162659 38 H 6.862922 5.066083 4.646227 2.674004 3.406726 39 H 6.183357 5.881628 4.632054 2.674491 3.407310 40 H 3.779863 4.033618 2.685886 4.591028 2.151809 41 H 4.884952 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050824 9.622082 13.914801 10.608962 43 H 6.515104 8.776850 8.662131 13.614708 9.866078 44 H 3.376589 5.133038 5.001305 9.872369 6.121704 45 H 2.554310 3.921068 3.532133 8.118772 4.475670 46 H 2.763849 4.791625 4.182426 8.565474 5.078072 47 H 2.689318 4.480369 4.393032 9.430291 5.579061 48 H 3.434345 5.703679 5.399192 10.233753 6.521350 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789600 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029861 9.070004 9.021703 7.912340 6.702376 27 C 8.693045 9.599578 9.351457 8.128477 7.044639 28 C 10.075802 10.982469 10.709931 9.465114 8.405885 29 C 10.838913 11.845231 11.698922 10.508751 9.368169 30 C 10.323022 11.429372 11.445986 10.350486 9.120777 31 C 8.969700 10.099968 10.178105 9.135040 7.873450 32 H 7.941623 8.390492 8.112763 7.341002 6.832551 33 H 9.098863 10.063539 10.119919 9.215052 8.157174 34 H 5.100716 5.995100 5.839869 4.721985 3.527748 35 H 6.800806 8.069982 8.397398 7.540821 6.166300 36 H 2.928272 4.248906 5.272159 5.287115 4.290838 37 H 1.085021 2.132638 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873847 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243800 9.035679 8.656313 7.381264 6.398753 42 H 11.916194 12.911457 12.736224 11.525472 10.406894 43 H 11.054686 12.213238 12.312800 11.263141 10.000792 44 H 7.088545 8.245627 8.554960 7.776853 6.541012 45 H 5.419333 6.517963 6.812217 6.091238 4.901652 46 H 6.433146 7.420163 7.299493 6.144471 4.914616 47 H 6.774068 7.930455 8.086534 7.124226 5.812756 48 H 7.825947 8.928224 8.927643 7.816070 6.534602 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616429 5.599639 6.417033 7.180033 7.193875 33 H 3.148695 3.672814 4.081424 4.071318 3.593891 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294807 8.306130 9.593838 10.024559 9.210677 37 H 8.335404 9.139834 10.509639 11.159144 10.518796 38 H 10.049431 10.624580 12.009688 12.843077 12.381110 39 H 8.133764 8.164779 9.446998 10.583090 10.566896 40 H 5.881122 6.106763 7.445538 8.456877 8.301501 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741845 3.991592 4.930173 4.986488 4.051484 45 H 3.459966 4.486536 5.711445 6.135410 5.431568 46 H 3.321362 3.651427 4.732400 5.437922 5.220937 47 H 4.003987 4.723031 5.635115 5.956177 5.402026 48 H 2.662832 3.187473 3.923727 4.232043 3.844448 31 32 33 34 35 31 C 0.000000 32 H 6.461407 0.000000 33 H 3.094383 4.161931 0.000000 34 H 4.431121 5.027096 4.973594 0.000000 35 H 2.829545 7.117576 4.765979 3.474297 0.000000 36 H 7.850985 8.752860 8.539082 5.212963 5.205184 37 H 9.142035 8.404860 9.278418 5.630782 6.814917 38 H 11.035634 9.150826 10.906270 7.019744 8.938908 39 H 9.428975 7.387086 9.488275 5.009996 8.078551 40 H 7.113606 6.460384 7.566449 2.739773 5.624296 41 H 3.368901 5.262068 4.237028 3.170741 4.520414 42 H 3.389606 7.959850 4.838289 6.929723 6.060565 43 H 2.135762 7.983227 4.096217 6.552580 4.572749 44 H 2.806686 5.154058 2.676428 3.641914 2.556708 45 H 4.104504 4.599342 3.786185 2.555168 3.024884 46 H 4.246016 7.406211 6.245675 2.639177 3.062187 47 H 4.424280 8.587437 6.821967 3.870538 2.512197 48 H 3.062404 7.870336 5.725497 3.736737 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305400 0.000000 38 H 4.707894 2.456624 0.000000 39 H 6.301691 4.959123 4.305556 0.000000 40 H 4.763526 4.299983 4.958065 2.472565 0.000000 41 H 8.202635 8.801444 10.082449 7.315635 5.415739 42 H 11.087561 12.242270 13.914610 11.558282 9.475440 43 H 9.723637 11.167279 13.133755 11.531760 9.223240 44 H 6.023684 7.103630 9.054964 8.290227 6.096483 45 H 4.826192 5.526032 7.338659 6.660551 4.587144 46 H 5.803031 6.868173 8.444826 6.372306 4.036980 47 H 5.371076 6.958183 8.858592 7.544225 5.157749 48 H 6.700415 8.105692 9.917316 8.081548 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986477 4.529721 0.000000 45 H 4.562575 7.194422 6.082955 1.772368 0.000000 46 H 3.490503 6.393063 6.056203 4.762105 4.404146 47 H 4.891491 6.870116 5.981903 4.903618 4.822734 48 H 3.550660 5.128918 4.541794 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564736200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000026 -0.000008 0.000013 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 724. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 0.000000633 0.000000224 2 9 0.000000254 0.000001103 0.000000677 3 9 -0.000000391 0.000000484 -0.000000031 4 8 -0.000000148 -0.000000002 -0.000000186 5 7 0.000000680 -0.000000061 0.000000180 6 7 0.000000812 -0.000000618 0.000000524 7 7 0.000000712 -0.000000543 0.000000458 8 7 -0.000000248 0.000000048 -0.000000111 9 7 -0.000000458 -0.000002054 -0.000001146 10 6 0.000000858 -0.000000746 0.000000232 11 6 0.000000989 0.000000188 0.000000572 12 6 0.000000384 0.000000038 0.000000400 13 6 0.000000094 0.000000268 0.000000203 14 6 -0.000000143 0.000000649 0.000000143 15 6 -0.000000540 0.000000762 -0.000000090 16 6 0.000000022 0.000000414 0.000000024 17 6 -0.000000028 0.000000198 0.000000031 18 6 -0.000000199 -0.000000145 -0.000000085 19 6 -0.000000378 -0.000001768 -0.000000947 20 6 -0.000000226 -0.000000517 -0.000000320 21 6 -0.000000079 -0.000000712 -0.000000363 22 6 -0.000000071 -0.000001119 -0.000000578 23 6 -0.000000392 -0.000001290 -0.000000752 24 6 -0.000000485 -0.000001152 -0.000000770 25 6 -0.000000347 -0.000000792 -0.000000548 26 6 0.000000006 0.000000564 0.000000304 27 6 -0.000000097 0.000000409 -0.000000022 28 6 -0.000000184 0.000000617 0.000000111 29 6 -0.000000057 0.000000983 0.000000393 30 6 0.000000184 0.000001129 0.000000446 31 6 0.000000153 0.000000949 0.000000440 32 1 0.000000902 -0.000001069 0.000000221 33 1 0.000000867 0.000000189 0.000000747 34 1 -0.000000204 -0.000000097 -0.000000135 35 1 -0.000000036 0.000000905 0.000000346 36 1 0.000000020 0.000000154 0.000000055 37 1 0.000000061 -0.000000518 -0.000000181 38 1 -0.000000038 -0.000001234 -0.000000540 39 1 -0.000000611 -0.000001331 -0.000000934 40 1 -0.000000515 -0.000000618 -0.000000605 41 1 -0.000000258 0.000000126 -0.000000136 42 1 -0.000000067 0.000001124 0.000000428 43 1 0.000000243 0.000001406 0.000000746 44 1 0.000000600 0.000000463 0.000000552 45 1 0.000000475 0.000000032 0.000000413 46 1 -0.000000722 0.000000545 -0.000000286 47 1 -0.000000721 0.000001003 -0.000000091 48 1 -0.000000598 0.000001006 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000606 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 0.000000050 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= 6.82D-12 DEPred=-1.71D-11 R=-3.99D-01 Trust test=-3.99D-01 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-4.73987182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 -0.00000 0.00000 -0.00000 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0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.996569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976750 6.695598 2 9 0 -1.994332 10.815297 2.800160 3 9 0 2.387438 9.359506 -0.035672 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111718 11.204395 5.090343 6 7 0 2.122927 10.931874 5.939915 7 7 0 2.690430 12.624092 4.552353 8 7 0 -0.489787 7.380848 6.490491 9 7 0 3.765617 4.212180 11.970149 10 6 0 3.042698 11.808002 5.577964 11 6 0 1.467058 12.210283 4.272050 12 6 0 -0.110323 10.433974 5.116348 13 6 0 -0.055211 9.193690 4.184461 14 6 0 -1.352946 8.342991 4.379185 15 6 0 -1.366347 7.119118 3.456259 16 6 0 -1.476123 7.894298 5.808609 17 6 0 -2.183972 7.277373 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980439 4.692232 11.259923 20 6 0 0.122832 6.437034 8.679357 21 6 0 -0.115410 6.360094 10.059239 22 6 0 0.815453 5.786418 10.908636 23 6 0 2.015154 5.281923 10.387161 24 6 0 2.268653 5.359960 9.011456 25 6 0 1.327997 5.933002 8.170796 26 6 0 0.069229 9.646552 2.735066 27 6 0 1.185629 9.289128 1.978594 28 6 0 1.300305 9.719491 0.666066 29 6 0 0.336651 10.505361 0.054534 30 6 0 -0.781839 10.868902 0.796898 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000350 11.863029 6.078359 33 1 0 0.811834 12.606954 3.509000 34 1 0 0.897435 7.979329 5.329612 35 1 0 -2.211482 8.977551 4.142628 36 1 0 -2.733963 7.070049 8.957438 37 1 0 -1.029294 6.766732 10.479634 38 1 0 0.623722 5.733874 11.974878 39 1 0 3.197007 4.969310 8.608654 40 1 0 1.518824 5.987094 7.104859 41 1 0 1.958423 8.674989 2.423762 42 1 0 0.460290 10.822971 -0.974646 43 1 0 -1.568517 11.481841 0.371004 44 1 0 -0.941633 11.084347 4.839497 45 1 0 -0.251105 10.109704 6.148898 46 1 0 -0.485586 6.498866 3.638247 47 1 0 -2.260922 6.517502 3.635830 48 1 0 -1.365834 7.427485 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710065 5.418595 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441515 3.878644 5.595275 2.844493 0.000000 6 N 5.931755 5.179137 6.184655 3.081329 1.348549 7 N 7.626894 5.318732 5.639087 4.496316 2.190275 8 N 2.553697 5.260954 7.401643 2.757202 4.375471 9 N 9.342770 12.683329 13.135223 9.003733 10.161987 10 C 7.212074 5.837236 6.159336 4.060719 2.081057 11 C 6.590530 4.011691 5.246952 3.809302 1.344500 12 C 4.083907 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842909 15 C 3.712538 3.806123 5.594982 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334060 9.519526 4.972829 5.919998 18 C 2.540625 6.346887 8.769923 4.068077 5.337964 19 C 8.183118 11.567534 12.236240 7.969786 9.163193 20 C 3.979654 7.629975 9.466838 4.744395 6.048690 21 C 4.695208 8.722007 10.824415 6.068586 7.047200 22 C 6.069209 9.946451 11.619638 6.954563 7.955802 23 C 6.759192 10.210620 11.198246 6.756733 7.996759 24 C 6.292589 9.301286 9.892472 5.598786 7.132394 25 C 4.977815 7.982380 8.955973 4.460829 6.109301 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033246 4.670624 29 C 7.835508 3.614969 2.350925 4.945901 5.142834 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602347 1.352646 4.066184 3.684650 3.674670 32 H 7.999579 6.912346 6.800772 4.784153 3.123166 33 H 6.771549 3.403976 5.058967 4.300377 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241021 35 H 2.843640 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244723 10.599358 6.036575 6.843720 37 H 4.419060 8.734786 11.356416 6.572844 7.302140 38 H 6.765843 10.809741 12.669223 7.976866 8.806904 39 H 7.118191 9.739823 9.729008 5.785624 7.456757 40 H 4.922033 7.360993 7.944484 3.609838 5.607516 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111786 43 H 7.364436 2.554682 4.507690 5.765478 5.434408 44 H 4.146596 2.310726 6.150209 3.359381 2.072097 45 H 3.494407 3.840669 6.765620 2.719066 2.043569 46 H 4.204348 4.648685 5.471308 2.622580 5.177061 47 H 3.462167 4.386394 6.569944 3.940151 5.954601 48 H 4.608856 3.467871 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442881 6.431312 0.000000 9 N 9.176952 11.266765 7.627291 0.000000 10 C 1.320828 1.357194 5.736797 9.953850 0.000000 11 C 2.201424 1.321532 5.663406 11.336391 2.085638 12 C 2.431784 3.599852 3.369546 10.035348 3.470243 13 C 3.293506 4.409257 2.965304 10.001555 4.286434 14 C 4.606505 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169136 10.357300 6.776942 16 C 4.711398 6.427232 1.304397 8.888105 5.982476 17 C 6.029915 8.036489 2.305430 7.756006 7.345662 18 C 5.242477 7.366268 1.377543 6.858405 6.548461 19 C 8.244449 10.391824 6.482176 1.162487 9.106191 20 C 5.631031 7.867936 2.461142 5.389728 6.855038 21 C 6.548294 8.799785 3.730692 4.829853 7.728853 22 C 7.271410 9.522167 4.875025 3.508347 8.344828 23 C 7.191075 9.402576 5.085690 2.591201 8.171531 24 C 6.364104 8.533998 4.248323 3.508869 7.346104 25 C 5.531498 7.727875 2.867756 4.830973 6.646698 26 C 4.017559 4.363367 4.421440 11.335009 4.647091 27 C 4.389671 4.473326 5.177429 11.500562 4.769581 28 C 5.473578 5.047017 6.526685 12.813685 5.614673 29 C 6.165257 5.500879 7.201883 13.904812 6.287117 30 C 5.906966 5.407475 6.683474 13.777984 6.194157 31 C 4.901898 4.858134 5.358667 12.559366 5.423554 32 H 2.100222 2.150303 6.357761 9.659388 1.081906 33 H 3.230202 2.148954 6.155947 12.279581 3.145742 34 H 3.254508 5.039126 1.905310 8.155649 4.395744 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899893 8.926154 3.349440 7.712871 8.199930 37 H 6.920546 9.125661 4.072034 5.633697 8.125385 38 H 8.104789 10.336357 5.833603 3.491000 9.146965 39 H 6.620271 8.677897 4.888208 3.492308 7.481751 40 H 5.115944 7.206781 2.520816 5.645303 6.207782 41 H 4.181378 4.545563 4.920043 10.691872 4.576069 42 H 7.112480 6.226177 8.275212 14.906222 7.111668 43 H 6.703879 6.076763 7.445128 14.691532 6.962910 44 H 3.259708 3.955395 4.079933 10.964994 4.116297 45 H 2.521044 4.186136 2.760491 9.208790 3.749575 46 H 5.635031 6.959961 2.985499 9.629239 6.663198 47 H 6.634276 7.914944 3.468627 10.540140 7.738840 48 H 6.076771 6.932285 4.175760 11.318396 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207031 4.782694 4.811566 3.912246 4.669242 18 C 6.669697 4.379741 4.263791 3.667442 4.342919 19 C 10.375056 8.959013 8.918545 8.913519 9.256429 20 C 7.386590 5.359563 5.275883 4.929713 5.473906 21 C 8.379766 6.405364 6.522722 6.142181 6.763158 22 C 9.259315 7.483812 7.588286 7.339738 7.878722 23 C 9.257276 7.670902 7.619830 7.537241 7.927624 24 C 8.368480 6.824735 6.587694 6.593359 6.867902 25 C 7.390793 5.626470 5.332562 5.231808 5.558167 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724552 3.582690 2.532715 3.619721 3.661287 28 C 4.385769 4.722856 3.806966 4.766733 4.653832 29 C 4.687432 5.082012 4.350900 5.121834 5.092993 30 C 4.351266 4.392920 3.848365 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585859 4.860542 5.904540 34 H 4.398168 2.662017 1.921867 2.469772 3.061719 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125482 5.740509 5.870849 4.948534 5.668841 37 H 8.625435 6.561860 6.816756 6.309106 7.040282 38 H 10.098943 8.346807 8.551132 8.270989 8.856983 39 H 8.615716 7.279916 6.927899 7.069102 7.210620 40 H 6.837804 5.136441 4.613953 4.607234 4.787271 41 H 4.019442 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434767 6.172652 6.057066 43 H 4.996349 5.073721 4.697679 5.095524 5.347245 44 H 2.718735 1.091196 2.188470 2.810000 4.220992 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069169 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715869 1.402410 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280740 6.755625 27 C 4.868213 7.229870 6.544557 10.511702 7.359634 28 C 6.122551 8.522672 7.897233 11.845927 8.739210 29 C 6.573673 8.983931 8.545518 12.897396 9.538583 30 C 5.869204 8.214725 7.958901 12.719311 9.088072 31 C 4.527934 6.853056 6.606900 11.479758 7.760382 32 H 6.768704 7.947574 7.061829 8.905569 7.158335 33 H 5.721195 7.616147 7.214116 11.288156 8.079309 34 H 2.422901 4.170343 3.155135 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674490 3.407309 40 H 3.779867 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125618 6.264540 9.746005 6.892772 42 H 7.638022 10.050822 9.622082 13.914805 10.608963 43 H 6.515102 8.776845 8.662129 13.614711 9.866077 44 H 3.376578 5.133015 5.001291 9.872369 6.121694 45 H 2.554309 3.921054 3.532125 8.118772 4.475663 46 H 2.763849 4.791631 4.182425 8.565465 5.078069 47 H 2.689320 4.480379 4.393035 9.430284 5.579061 48 H 3.434345 5.703684 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029845 9.069991 9.021705 7.912358 6.702396 27 C 8.693031 9.599566 9.351460 8.128497 7.044659 28 C 10.075788 10.982458 10.709935 9.465133 8.405905 29 C 10.838899 11.845219 11.698925 10.508769 9.368187 30 C 10.323006 11.429359 11.445988 10.350503 9.120794 31 C 8.969683 10.099954 10.178107 9.135057 7.873468 32 H 7.941611 8.390491 8.112812 7.341099 6.832641 33 H 9.098828 10.063515 10.119938 9.215111 8.157230 34 H 5.100702 5.995089 5.839871 4.722003 3.527771 35 H 6.800800 8.069977 8.397398 7.540826 6.166305 36 H 2.928280 4.248910 5.272154 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243788 9.035669 8.656317 7.381285 6.398775 42 H 11.916179 12.911445 12.736227 11.525489 10.406912 43 H 11.054670 12.213224 12.312801 11.263157 10.000808 44 H 7.088507 8.245597 8.554957 7.776876 6.541035 45 H 5.419296 6.517934 6.812215 6.091263 4.901681 46 H 6.433151 7.420164 7.299485 6.144454 4.914599 47 H 6.774082 7.930465 8.086528 7.124206 5.812735 48 H 7.825949 8.928225 8.927637 7.816058 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616412 5.599616 6.417002 7.180001 7.193848 33 H 3.148716 3.672851 4.081460 4.071342 3.593900 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335373 9.139806 10.509611 11.159115 10.518765 38 H 10.049409 10.624560 12.009668 12.843056 12.381088 39 H 8.133795 8.164813 9.447031 10.583121 10.566926 40 H 5.881160 6.106803 7.445575 8.456911 8.301534 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459967 4.486534 5.711443 6.135411 5.431571 46 H 3.321367 3.651434 4.732409 5.437929 5.220943 47 H 4.003989 4.723035 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461387 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027109 4.973617 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850980 8.752869 8.539056 5.212961 5.205185 37 H 9.142003 8.404807 9.278345 5.630755 6.814905 38 H 11.035611 9.150797 10.906223 7.019726 8.938901 39 H 9.429004 7.387226 9.488368 5.010026 8.078560 40 H 7.113639 6.460517 7.566543 2.739822 5.624306 41 H 3.368901 5.262047 4.237069 3.170741 4.520415 42 H 3.389606 7.959813 4.838312 6.929723 6.060564 43 H 2.135761 7.983200 4.096214 6.552579 4.572748 44 H 2.806689 5.154059 2.676415 3.641912 2.556703 45 H 4.104507 4.599347 3.786179 2.555166 3.024891 46 H 4.246021 7.406214 6.245697 2.639172 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062408 7.870328 5.725513 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305423 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301679 4.959124 4.305556 0.000000 40 H 4.763511 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801418 10.082430 7.315670 5.415781 42 H 11.087559 12.242241 13.914589 11.558313 9.475473 43 H 9.723632 11.167247 13.133732 11.531789 9.223270 44 H 6.023660 7.103565 9.054919 8.290270 6.096532 45 H 4.826177 5.525968 7.338614 6.660595 4.587202 46 H 5.803037 6.868183 8.444832 6.372282 4.036950 47 H 5.371088 6.958209 8.858609 7.544194 5.157709 48 H 6.700422 8.105697 9.917319 8.081532 5.697118 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490511 6.393070 6.056208 4.762102 4.404145 47 H 4.891496 6.870120 5.981904 4.903612 4.822736 48 H 3.550662 5.128922 4.541799 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561252268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000028 0.000009 -0.000014 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2813 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2854 2395. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000056 0.000000616 0.000000280 2 9 0.000000363 0.000001069 0.000000645 3 9 -0.000000320 0.000000450 -0.000000074 4 8 -0.000000064 -0.000000044 -0.000000022 5 7 0.000000511 -0.000000259 0.000000605 6 7 0.000000625 -0.000000527 0.000000064 7 7 0.000001213 -0.000000458 0.000000666 8 7 -0.000000098 0.000000005 -0.000000173 9 7 -0.000000441 -0.000002071 -0.000001127 10 6 0.000000879 -0.000000550 0.000000261 11 6 0.000000809 -0.000000228 0.000000501 12 6 0.000000474 0.000000289 0.000000381 13 6 -0.000000037 0.000000367 0.000000140 14 6 -0.000000169 0.000000626 0.000000140 15 6 -0.000000603 0.000000842 -0.000000063 16 6 -0.000000269 0.000000396 0.000000105 17 6 -0.000000114 0.000000174 0.000000019 18 6 -0.000000150 -0.000000067 -0.000000149 19 6 -0.000000405 -0.000001707 -0.000000977 20 6 -0.000000187 -0.000000542 -0.000000391 21 6 -0.000000117 -0.000000711 -0.000000306 22 6 -0.000000214 -0.000001106 -0.000000522 23 6 -0.000000258 -0.000001374 -0.000000757 24 6 -0.000000421 -0.000001140 -0.000000759 25 6 -0.000000417 -0.000000709 -0.000000614 26 6 -0.000000001 0.000000566 0.000000191 27 6 -0.000000163 0.000000396 0.000000077 28 6 -0.000000203 0.000000641 0.000000104 29 6 -0.000000030 0.000000964 0.000000351 30 6 0.000000110 0.000001127 0.000000596 31 6 0.000000116 0.000000938 0.000000469 32 1 0.000000909 -0.000001068 0.000000224 33 1 0.000000814 0.000000265 0.000000622 34 1 -0.000000113 -0.000000151 -0.000000162 35 1 -0.000000005 0.000000896 0.000000340 36 1 -0.000000035 0.000000172 0.000000033 37 1 0.000000072 -0.000000585 -0.000000177 38 1 -0.000000066 -0.000001262 -0.000000524 39 1 -0.000000584 -0.000001299 -0.000000951 40 1 -0.000000466 -0.000000596 -0.000000566 41 1 -0.000000282 0.000000128 -0.000000135 42 1 -0.000000069 0.000001138 0.000000393 43 1 0.000000243 0.000001416 0.000000725 44 1 0.000000591 0.000000435 0.000000623 45 1 0.000000489 0.000000011 0.000000308 46 1 -0.000000693 0.000000536 -0.000000276 47 1 -0.000000689 0.000001007 -0.000000100 48 1 -0.000000595 0.000000985 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000040 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -1.18D-11 DEPred=-2.00D-11 R= 5.92D-01 Trust test= 5.92D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.55287984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00080 D121 3.13826 -0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.914057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964505 7.976746 6.695598 2 9 0 -1.994332 10.815303 2.800161 3 9 0 2.387427 9.359494 -0.035678 4 8 0 1.081004 8.426308 4.480074 5 7 0 1.111726 11.204389 5.090344 6 7 0 2.122924 10.931868 5.939930 7 7 0 2.690458 12.624064 4.552354 8 7 0 -0.489790 7.380854 6.490493 9 7 0 3.765628 4.212201 11.970149 10 6 0 3.042707 11.807983 5.577979 11 6 0 1.467084 12.210263 4.272043 12 6 0 -0.110322 10.433978 5.116346 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342997 4.379187 15 6 0 -1.366357 7.119124 3.456260 16 6 0 -1.476127 7.894302 5.808611 17 6 0 -2.183976 7.277368 8.050631 18 6 0 -0.864731 7.031733 7.769226 19 6 0 2.980447 4.692248 11.259922 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115427 6.360060 10.059234 22 6 0 0.815440 5.786388 10.908631 23 6 0 2.015159 5.281934 10.387160 24 6 0 2.268674 5.360007 9.011461 25 6 0 1.328015 5.933043 8.170800 26 6 0 0.069224 9.646552 2.735065 27 6 0 1.185622 9.289123 1.978591 28 6 0 1.300297 9.719484 0.666062 29 6 0 0.336645 10.505357 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000354 11.863007 6.078383 33 1 0 0.811872 12.606931 3.508981 34 1 0 0.897431 7.979331 5.329612 35 1 0 -2.211486 8.977560 4.142633 36 1 0 -2.733968 7.070041 8.957436 37 1 0 -1.029326 6.766665 10.479626 38 1 0 0.623695 5.733817 11.974869 39 1 0 3.197042 4.969387 8.608662 40 1 0 1.518854 5.987162 7.104867 41 1 0 1.958414 8.674982 2.423759 42 1 0 0.460283 10.822965 -0.974650 43 1 0 -1.568519 11.481844 0.371003 44 1 0 -0.941627 11.084357 4.839492 45 1 0 -0.251109 10.109710 6.148895 46 1 0 -0.485598 6.498871 3.638245 47 1 0 -2.260933 6.517511 3.635834 48 1 0 -1.365847 7.427492 2.407927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916612 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441523 3.878649 5.595280 2.844487 0.000000 6 N 5.931754 5.179143 6.184675 3.081331 1.348549 7 N 7.626904 5.318745 5.639085 4.496301 2.190276 8 N 2.553697 5.260954 7.401641 2.757200 4.375464 9 N 9.342771 12.683326 13.135217 9.003729 10.161968 10 C 7.212076 5.837246 6.159353 4.060713 2.081057 11 C 6.590544 4.011702 5.246939 3.809285 1.344500 12 C 4.083917 3.009920 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712533 3.806121 5.594978 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334065 9.519525 4.972830 5.920003 18 C 2.540625 6.346890 8.769922 4.068077 5.337962 19 C 8.183119 11.567532 12.236234 7.969782 9.163175 20 C 3.979654 7.629976 9.466835 4.744394 6.048683 21 C 4.695207 8.722019 10.824423 6.068596 7.047218 22 C 6.069208 9.946461 11.619643 6.954570 7.955813 23 C 6.759193 10.210619 11.198242 6.756730 7.996744 24 C 6.292591 9.301275 9.892457 5.598771 7.132355 25 C 4.977817 7.982369 8.955959 4.460812 6.109261 26 C 5.260949 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033246 4.670629 29 C 7.835511 3.614970 2.350925 4.945901 5.142840 30 C 6.922663 2.342237 3.607737 4.796067 4.704449 31 C 5.602352 1.352646 4.066185 3.684650 3.674676 32 H 7.999577 6.912357 6.800797 4.784150 3.123167 33 H 6.771570 3.403988 5.058935 4.300356 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241013 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244728 10.599357 6.036576 6.843726 37 H 4.419059 8.734809 11.356433 6.572864 7.302181 38 H 6.765841 10.809756 12.669235 7.976879 8.806929 39 H 7.118193 9.739803 9.728983 5.785599 7.456698 40 H 4.922037 7.360972 7.944458 3.609804 5.607451 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869207 4.502709 2.595631 5.990264 6.111793 43 H 7.364441 2.554682 4.507690 5.765478 5.434416 44 H 4.146615 2.310725 6.150206 3.359381 2.072098 45 H 3.494415 3.840665 6.765622 2.719068 2.043568 46 H 4.204343 4.648683 5.471302 2.622581 5.177058 47 H 3.462158 4.386393 6.569940 3.940152 5.954599 48 H 4.608851 3.467868 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442870 6.431299 0.000000 9 N 9.176925 11.266726 7.627291 0.000000 10 C 1.320828 1.357194 5.736783 9.953811 0.000000 11 C 2.201424 1.321532 5.663398 11.336364 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293510 4.409253 2.965303 10.001551 4.286435 14 C 4.606504 5.891238 2.475556 10.044204 5.724075 15 C 5.734170 6.925571 3.169139 10.357306 6.776941 16 C 4.711392 6.427229 1.304398 8.888105 5.982470 17 C 6.029910 8.036493 2.305430 7.756008 7.345658 18 C 5.242466 7.366261 1.377543 6.858406 6.548450 19 C 8.244424 10.391789 6.482176 1.162487 9.106154 20 C 5.631016 7.867920 2.461142 5.389728 6.855019 21 C 6.548306 8.799799 3.730695 4.829853 7.728862 22 C 7.271414 9.522172 4.875027 3.508347 8.344829 23 C 7.191052 9.402546 5.085691 2.591201 8.171498 24 C 6.364054 8.533937 4.248320 3.508869 7.346041 25 C 5.531448 7.727818 2.867752 4.830974 6.646639 26 C 4.017571 4.363368 4.421439 11.335005 4.647100 27 C 4.389687 4.473323 5.177428 11.500557 4.769593 28 C 5.473597 5.047018 6.526683 12.813680 5.614690 29 C 6.165275 5.500887 7.201882 13.904807 6.287136 30 C 5.906980 5.407487 6.683473 13.777980 6.194174 31 C 4.901909 4.858143 5.358666 12.559363 5.423566 32 H 2.100222 2.150303 6.357745 9.659339 1.081906 33 H 3.230202 2.148954 6.155942 12.279557 3.145742 34 H 3.254503 5.039109 1.905309 8.155646 4.395733 35 H 5.082981 6.123227 3.320565 10.940957 6.138245 36 H 6.899888 8.926159 3.349440 7.712875 8.199927 37 H 6.920581 9.125704 4.072040 5.633696 8.125422 38 H 8.104808 10.336380 5.833606 3.491000 9.146984 39 H 6.620199 8.677807 4.888204 3.492308 7.481660 40 H 5.115867 7.206695 2.520810 5.645303 6.207694 41 H 4.181394 4.545553 4.920040 10.691866 4.576078 42 H 7.112499 6.226187 8.275211 14.906217 7.111688 43 H 6.703892 6.076779 7.445128 14.691529 6.962928 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521040 4.186136 2.760491 9.208788 3.749573 46 H 5.635032 6.959950 2.985503 9.629247 6.663194 47 H 6.634275 7.914940 3.468629 10.540147 7.738838 48 H 6.076777 6.932282 4.175763 11.318402 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883331 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518983 1.503247 2.479215 17 C 7.207040 4.782704 4.811569 3.912245 4.669238 18 C 6.669695 4.379746 4.263793 3.667443 4.342919 19 C 10.375032 8.959009 8.918542 8.913519 9.256435 20 C 7.386581 5.359566 5.275883 4.929714 5.473908 21 C 8.379785 6.405386 6.522734 6.142185 6.763156 22 C 9.259326 7.483828 7.588295 7.339741 7.878722 23 C 9.257256 7.670900 7.619828 7.537242 7.927629 24 C 8.368432 6.824714 6.587680 6.593357 6.867911 25 C 7.390747 5.626448 5.332547 5.231805 5.558176 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724541 3.582691 2.532715 3.619720 3.661284 28 C 4.385760 4.722856 3.806967 4.766733 4.653828 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351271 4.392920 3.848364 4.420314 4.634081 31 C 3.660249 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628394 7.627682 33 H 1.081162 2.855835 3.585849 4.860540 5.904531 34 H 4.398152 2.662017 1.921868 2.469773 3.061721 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125493 5.740519 5.870852 4.948534 5.668836 37 H 8.625481 6.561899 6.816778 6.309113 7.040276 38 H 10.098970 8.346833 8.551147 8.270993 8.856979 39 H 8.615643 7.279881 6.927877 7.069097 7.210633 40 H 6.837731 5.136399 4.613924 4.607228 4.787287 41 H 4.019425 3.824103 2.724671 3.859930 3.813248 42 H 5.519604 6.130019 5.434766 6.172652 6.057063 43 H 4.996358 5.073721 4.697679 5.095524 5.347242 44 H 2.718741 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069157 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170117 1.092910 48 H 5.863048 4.236842 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975348 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240608 5.749116 10.280736 6.755625 27 C 4.868212 7.229870 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845922 8.739209 29 C 6.573673 8.983933 8.545518 12.897391 9.538582 30 C 5.869205 8.214728 7.958902 12.719308 9.088072 31 C 4.527935 6.853059 6.606902 11.479756 7.760382 32 H 6.768696 7.947565 7.061813 8.905523 7.158310 33 H 5.721199 7.616163 7.214119 11.288136 8.079304 34 H 2.422901 4.170344 3.155135 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825928 2.737527 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779864 4.033615 2.685885 4.591028 2.151809 41 H 4.884953 7.125616 6.264538 9.745999 6.892769 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776849 8.662131 13.614708 9.866078 44 H 3.376587 5.133032 5.001302 9.872368 6.121701 45 H 2.554310 3.921063 3.532130 8.118771 4.475667 46 H 2.763849 4.791627 4.182426 8.565472 5.078071 47 H 2.689319 4.480372 4.393033 9.430290 5.579062 48 H 3.434345 5.703681 5.399192 10.233751 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029856 9.069999 9.021702 7.912345 6.702382 27 C 8.693040 9.599573 9.351456 8.128482 7.044644 28 C 10.075797 10.982465 10.709931 9.465119 8.405891 29 C 10.838908 11.845226 11.698922 10.508756 9.368174 30 C 10.323016 11.429367 11.445986 10.350490 9.120782 31 C 8.969694 10.099963 10.178105 9.135044 7.873455 32 H 7.941615 8.390486 8.112772 7.341027 6.832575 33 H 9.098851 10.063530 10.119922 9.215067 8.157190 34 H 5.100711 5.995096 5.839869 4.721989 3.527754 35 H 6.800804 8.069980 8.397398 7.540822 6.166302 36 H 2.928275 4.248908 5.272158 5.287113 4.290835 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243796 9.035675 8.656313 7.381270 6.398759 42 H 11.916189 12.911452 12.736223 11.525476 10.406899 43 H 11.054681 12.213233 12.312800 11.263146 10.000797 44 H 7.088533 8.245617 8.554959 7.776859 6.541019 45 H 5.419320 6.517953 6.812216 6.091245 4.901661 46 H 6.433148 7.420164 7.299491 6.144466 4.914611 47 H 6.774073 7.930459 8.086534 7.124221 5.812751 48 H 7.825948 8.928225 8.927642 7.816067 6.534599 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616425 5.599633 6.417025 7.180025 7.193868 33 H 3.148701 3.672823 4.081433 4.071324 3.593893 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294806 8.306130 9.593837 10.024558 9.210676 37 H 8.335394 9.139825 10.509630 11.159135 10.518786 38 H 10.049423 10.624573 12.009681 12.843070 12.381103 39 H 8.133772 8.164788 9.447007 10.583098 10.566905 40 H 5.881133 6.106775 7.445549 8.456886 8.301511 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741845 3.991592 4.930174 4.986488 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732403 5.437924 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402026 48 H 2.662832 3.187474 3.923728 4.232044 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461402 0.000000 33 H 3.094385 4.161930 0.000000 34 H 4.431121 5.027099 4.973600 0.000000 35 H 2.829545 7.117576 4.765978 3.474297 0.000000 36 H 7.850984 8.752860 8.539075 5.212962 5.205184 37 H 9.142025 8.404839 9.278395 5.630773 6.814913 38 H 11.035626 9.150811 10.906254 7.019737 8.938906 39 H 9.428983 7.387124 9.488301 5.010004 8.078553 40 H 7.113616 6.460422 7.566476 2.739788 5.624299 41 H 3.368901 5.262062 4.237038 3.170741 4.520414 42 H 3.389606 7.959840 4.838294 6.929723 6.060565 43 H 2.135761 7.983221 4.096216 6.552580 4.572749 44 H 2.806686 5.154058 2.676425 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024885 46 H 4.246017 7.406212 6.245681 2.639176 3.062187 47 H 4.424280 8.587438 6.821969 3.870538 2.512197 48 H 3.062405 7.870334 5.725502 3.736736 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305408 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301688 4.959123 4.305556 0.000000 40 H 4.763521 4.299983 4.958065 2.472565 0.000000 41 H 8.202635 8.801435 10.082442 7.315644 5.415751 42 H 11.087561 12.242260 13.914603 11.558290 9.475450 43 H 9.723636 11.167269 13.133747 11.531768 9.223249 44 H 6.023677 7.103610 9.054950 8.290240 6.096498 45 H 4.826187 5.526011 7.338644 6.660564 4.587162 46 H 5.803033 6.868176 8.444828 6.372299 4.036971 47 H 5.371080 6.958192 8.858598 7.544216 5.157737 48 H 6.700417 8.105694 9.917318 8.081544 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986478 4.529722 0.000000 45 H 4.562574 7.194422 6.082956 1.772368 0.000000 46 H 3.490505 6.393065 6.056204 4.762104 4.404146 47 H 4.891493 6.870117 5.981903 4.903616 4.822735 48 H 3.550661 5.128919 4.541795 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564251279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000018 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 967. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1396. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 0.000000643 0.000000207 2 9 0.000000294 0.000001089 0.000000662 3 9 -0.000000368 0.000000474 -0.000000049 4 8 -0.000000173 0.000000009 -0.000000142 5 7 0.000000787 0.000000022 0.000000224 6 7 0.000000735 -0.000000621 0.000000439 7 7 0.000000707 -0.000000458 0.000000364 8 7 -0.000000232 0.000000033 -0.000000056 9 7 -0.000000440 -0.000002071 -0.000001128 10 6 0.000000844 -0.000000840 0.000000352 11 6 0.000000855 0.000000068 0.000000550 12 6 0.000000435 0.000000085 0.000000395 13 6 0.000000104 0.000000291 0.000000181 14 6 -0.000000139 0.000000628 0.000000139 15 6 -0.000000551 0.000000774 -0.000000095 16 6 -0.000000070 0.000000432 0.000000039 17 6 0.000000015 0.000000193 0.000000022 18 6 -0.000000148 -0.000000158 -0.000000119 19 6 -0.000000384 -0.000001753 -0.000000955 20 6 -0.000000229 -0.000000509 -0.000000348 21 6 -0.000000055 -0.000000719 -0.000000383 22 6 -0.000000113 -0.000001101 -0.000000559 23 6 -0.000000393 -0.000001289 -0.000000772 24 6 -0.000000481 -0.000001145 -0.000000794 25 6 -0.000000380 -0.000000778 -0.000000531 26 6 0.000000020 0.000000562 0.000000256 27 6 -0.000000155 0.000000420 0.000000034 28 6 -0.000000170 0.000000604 0.000000125 29 6 -0.000000051 0.000000987 0.000000364 30 6 0.000000139 0.000001138 0.000000502 31 6 0.000000170 0.000000918 0.000000476 32 1 0.000000956 -0.000001061 0.000000246 33 1 0.000000900 0.000000192 0.000000765 34 1 -0.000000191 -0.000000093 -0.000000160 35 1 -0.000000026 0.000000900 0.000000348 36 1 -0.000000009 0.000000151 0.000000070 37 1 0.000000055 -0.000000533 -0.000000176 38 1 -0.000000039 -0.000001245 -0.000000542 39 1 -0.000000607 -0.000001324 -0.000000930 40 1 -0.000000501 -0.000000618 -0.000000589 41 1 -0.000000272 0.000000133 -0.000000141 42 1 -0.000000066 0.000001130 0.000000409 43 1 0.000000240 0.000001412 0.000000735 44 1 0.000000605 0.000000446 0.000000578 45 1 0.000000477 0.000000040 0.000000378 46 1 -0.000000722 0.000000547 -0.000000287 47 1 -0.000000717 0.000000997 -0.000000095 48 1 -0.000000598 0.000000995 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000038 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -1.46D-11 DEPred=-9.91D-12 R= 1.47D+00 Trust test= 1.47D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.44873958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 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0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.814133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976750 6.695598 2 9 0 -1.994332 10.815297 2.800161 3 9 0 2.387438 9.359506 -0.035672 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111718 11.204395 5.090343 6 7 0 2.122926 10.931874 5.939915 7 7 0 2.690430 12.624092 4.552353 8 7 0 -0.489787 7.380848 6.490491 9 7 0 3.765617 4.212181 11.970149 10 6 0 3.042698 11.808001 5.577965 11 6 0 1.467058 12.210283 4.272050 12 6 0 -0.110323 10.433974 5.116348 13 6 0 -0.055211 9.193690 4.184461 14 6 0 -1.352946 8.342991 4.379185 15 6 0 -1.366347 7.119117 3.456259 16 6 0 -1.476123 7.894298 5.808609 17 6 0 -2.183972 7.277374 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980439 4.692232 11.259923 20 6 0 0.122832 6.437034 8.679357 21 6 0 -0.115410 6.360094 10.059239 22 6 0 0.815454 5.786418 10.908636 23 6 0 2.015154 5.281923 10.387160 24 6 0 2.268653 5.359960 9.011456 25 6 0 1.327997 5.933001 8.170795 26 6 0 0.069229 9.646552 2.735066 27 6 0 1.185629 9.289128 1.978593 28 6 0 1.300304 9.719492 0.666066 29 6 0 0.336651 10.505361 0.054534 30 6 0 -0.781839 10.868902 0.796898 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000349 11.863029 6.078360 33 1 0 0.811834 12.606953 3.509000 34 1 0 0.897435 7.979329 5.329612 35 1 0 -2.211482 8.977551 4.142628 36 1 0 -2.733963 7.070049 8.957438 37 1 0 -1.029294 6.766732 10.479634 38 1 0 0.623722 5.733874 11.974878 39 1 0 3.197006 4.969310 8.608654 40 1 0 1.518824 5.987094 7.104858 41 1 0 1.958423 8.674989 2.423762 42 1 0 0.460290 10.822971 -0.974646 43 1 0 -1.568517 11.481841 0.371004 44 1 0 -0.941634 11.084347 4.839497 45 1 0 -0.251105 10.109704 6.148898 46 1 0 -0.485586 6.498866 3.638247 47 1 0 -2.260922 6.517502 3.635830 48 1 0 -1.365834 7.427485 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710065 5.418595 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441514 3.878644 5.595275 2.844492 0.000000 6 N 5.931755 5.179137 6.184655 3.081329 1.348549 7 N 7.626894 5.318732 5.639087 4.496316 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375471 9 N 9.342770 12.683329 13.135223 9.003733 10.161987 10 C 7.212073 5.837236 6.159336 4.060719 2.081057 11 C 6.590530 4.011691 5.246952 3.809301 1.344500 12 C 4.083907 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842909 15 C 3.712539 3.806123 5.594982 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972829 5.919998 18 C 2.540625 6.346887 8.769923 4.068077 5.337964 19 C 8.183118 11.567534 12.236240 7.969786 9.163192 20 C 3.979654 7.629975 9.466838 4.744395 6.048690 21 C 4.695208 8.722007 10.824415 6.068586 7.047200 22 C 6.069209 9.946451 11.619638 6.954562 7.955802 23 C 6.759192 10.210620 11.198246 6.756733 7.996758 24 C 6.292589 9.301286 9.892473 5.598786 7.132394 25 C 4.977815 7.982380 8.955974 4.460829 6.109300 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033246 4.670624 29 C 7.835508 3.614969 2.350925 4.945901 5.142834 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602347 1.352646 4.066185 3.684650 3.674670 32 H 7.999579 6.912347 6.800772 4.784153 3.123166 33 H 6.771549 3.403976 5.058967 4.300377 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241021 35 H 2.843640 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036575 6.843720 37 H 4.419060 8.734786 11.356416 6.572844 7.302139 38 H 6.765843 10.809741 12.669223 7.976865 8.806904 39 H 7.118191 9.739823 9.729008 5.785624 7.456757 40 H 4.922033 7.360993 7.944484 3.609839 5.607516 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111786 43 H 7.364436 2.554682 4.507690 5.765478 5.434408 44 H 4.146596 2.310726 6.150209 3.359381 2.072097 45 H 3.494407 3.840669 6.765620 2.719066 2.043569 46 H 4.204348 4.648685 5.471308 2.622579 5.177061 47 H 3.462167 4.386394 6.569944 3.940151 5.954600 48 H 4.608856 3.467871 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442881 6.431312 0.000000 9 N 9.176951 11.266764 7.627291 0.000000 10 C 1.320828 1.357194 5.736797 9.953850 0.000000 11 C 2.201424 1.321532 5.663406 11.336390 2.085638 12 C 2.431784 3.599851 3.369546 10.035348 3.470243 13 C 3.293507 4.409257 2.965304 10.001555 4.286434 14 C 4.606505 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169136 10.357300 6.776942 16 C 4.711398 6.427231 1.304397 8.888105 5.982476 17 C 6.029915 8.036489 2.305430 7.756006 7.345662 18 C 5.242476 7.366268 1.377543 6.858405 6.548461 19 C 8.244449 10.391824 6.482176 1.162487 9.106190 20 C 5.631030 7.867936 2.461142 5.389728 6.855037 21 C 6.548294 8.799784 3.730692 4.829853 7.728852 22 C 7.271409 9.522167 4.875024 3.508347 8.344827 23 C 7.191074 9.402575 5.085690 2.591201 8.171530 24 C 6.364104 8.533997 4.248323 3.508869 7.346104 25 C 5.531497 7.727874 2.867756 4.830973 6.646698 26 C 4.017559 4.363367 4.421440 11.335009 4.647091 27 C 4.389671 4.473326 5.177429 11.500562 4.769581 28 C 5.473579 5.047017 6.526685 12.813685 5.614674 29 C 6.165258 5.500879 7.201883 13.904812 6.287117 30 C 5.906967 5.407475 6.683474 13.777984 6.194158 31 C 4.901898 4.858134 5.358667 12.559366 5.423554 32 H 2.100222 2.150303 6.357761 9.659387 1.081906 33 H 3.230202 2.148954 6.155947 12.279580 3.145742 34 H 3.254508 5.039126 1.905310 8.155649 4.395744 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899892 8.926153 3.349440 7.712871 8.199929 37 H 6.920545 9.125660 4.072034 5.633697 8.125384 38 H 8.104788 10.336356 5.833603 3.491000 9.146964 39 H 6.620270 8.677896 4.888208 3.492308 7.481750 40 H 5.115944 7.206781 2.520816 5.645304 6.207782 41 H 4.181378 4.545564 4.920043 10.691872 4.576070 42 H 7.112481 6.226177 8.275212 14.906222 7.111668 43 H 6.703879 6.076763 7.445128 14.691532 6.962911 44 H 3.259708 3.955395 4.079933 10.964994 4.116297 45 H 2.521044 4.186136 2.760491 9.208790 3.749575 46 H 5.635030 6.959961 2.985499 9.629239 6.663198 47 H 6.634275 7.914944 3.468627 10.540140 7.738840 48 H 6.076771 6.932285 4.175760 11.318396 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207031 4.782694 4.811566 3.912246 4.669242 18 C 6.669696 4.379741 4.263791 3.667442 4.342919 19 C 10.375056 8.959013 8.918545 8.913519 9.256429 20 C 7.386590 5.359563 5.275883 4.929713 5.473906 21 C 8.379766 6.405364 6.522722 6.142181 6.763158 22 C 9.259315 7.483811 7.588286 7.339738 7.878722 23 C 9.257276 7.670902 7.619830 7.537241 7.927624 24 C 8.368479 6.824735 6.587694 6.593359 6.867902 25 C 7.390793 5.626470 5.332562 5.231808 5.558166 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724552 3.582690 2.532715 3.619721 3.661287 28 C 4.385769 4.722856 3.806966 4.766733 4.653832 29 C 4.687431 5.082012 4.350900 5.121834 5.092993 30 C 4.351266 4.392920 3.848365 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585859 4.860542 5.904540 34 H 4.398168 2.662017 1.921868 2.469772 3.061718 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125481 5.740509 5.870849 4.948534 5.668841 37 H 8.625434 6.561859 6.816756 6.309106 7.040282 38 H 10.098943 8.346807 8.551132 8.270989 8.856983 39 H 8.615715 7.279916 6.927899 7.069102 7.210620 40 H 6.837804 5.136441 4.613953 4.607234 4.787271 41 H 4.019442 3.824102 2.724671 3.859931 3.813250 42 H 5.519604 6.130019 5.434767 6.172652 6.057066 43 H 4.996349 5.073721 4.697679 5.095524 5.347245 44 H 2.718735 1.091196 2.188471 2.810000 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715869 1.402410 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749115 10.280740 6.755625 27 C 4.868213 7.229870 6.544557 10.511702 7.359634 28 C 6.122551 8.522672 7.897233 11.845927 8.739210 29 C 6.573673 8.983931 8.545518 12.897396 9.538583 30 C 5.869204 8.214725 7.958901 12.719311 9.088072 31 C 4.527934 6.853055 6.606900 11.479758 7.760382 32 H 6.768703 7.947573 7.061829 8.905567 7.158334 33 H 5.721195 7.616147 7.214116 11.288156 8.079308 34 H 2.422901 4.170343 3.155135 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407309 40 H 3.779867 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125618 6.264540 9.746005 6.892772 42 H 7.638022 10.050822 9.622082 13.914805 10.608963 43 H 6.515102 8.776845 8.662129 13.614710 9.866077 44 H 3.376578 5.133015 5.001291 9.872368 6.121694 45 H 2.554308 3.921054 3.532125 8.118772 4.475663 46 H 2.763849 4.791631 4.182425 8.565465 5.078068 47 H 2.689320 4.480379 4.393034 9.430284 5.579061 48 H 3.434345 5.703685 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029845 9.069991 9.021705 7.912358 6.702396 27 C 8.693030 9.599566 9.351460 8.128497 7.044659 28 C 10.075788 10.982458 10.709935 9.465133 8.405905 29 C 10.838898 11.845218 11.698925 10.508769 9.368187 30 C 10.323006 11.429358 11.445988 10.350503 9.120794 31 C 8.969683 10.099954 10.178106 9.135057 7.873468 32 H 7.941610 8.390490 8.112811 7.341098 6.832640 33 H 9.098828 10.063515 10.119938 9.215110 8.157230 34 H 5.100701 5.995089 5.839871 4.722003 3.527771 35 H 6.800800 8.069977 8.397398 7.540826 6.166305 36 H 2.928280 4.248910 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243788 9.035669 8.656317 7.381285 6.398775 42 H 11.916179 12.911445 12.736226 11.525489 10.406912 43 H 11.054669 12.213224 12.312801 11.263157 10.000808 44 H 7.088507 8.245596 8.554957 7.776875 6.541035 45 H 5.419295 6.517934 6.812215 6.091263 4.901681 46 H 6.433150 7.420164 7.299485 6.144454 4.914599 47 H 6.774082 7.930465 8.086528 7.124206 5.812735 48 H 7.825949 8.928224 8.927637 7.816058 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616413 5.599616 6.417003 7.180001 7.193848 33 H 3.148716 3.672850 4.081460 4.071341 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335373 9.139806 10.509611 11.159115 10.518764 38 H 10.049409 10.624560 12.009668 12.843056 12.381088 39 H 8.133795 8.164813 9.447031 10.583121 10.566926 40 H 5.881160 6.106803 7.445575 8.456911 8.301534 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321367 3.651434 4.732409 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956181 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461388 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027109 4.973617 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850980 8.752869 8.539055 5.212961 5.205184 37 H 9.142002 8.404806 9.278344 5.630755 6.814905 38 H 11.035611 9.150796 10.906223 7.019726 8.938901 39 H 9.429004 7.387226 9.488367 5.010026 8.078560 40 H 7.113639 6.460517 7.566543 2.739822 5.624306 41 H 3.368901 5.262048 4.237069 3.170741 4.520414 42 H 3.389606 7.959814 4.838311 6.929723 6.060564 43 H 2.135761 7.983200 4.096214 6.552579 4.572748 44 H 2.806689 5.154059 2.676416 3.641912 2.556703 45 H 4.104507 4.599347 3.786179 2.555166 3.024891 46 H 4.246021 7.406214 6.245697 2.639172 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062408 7.870328 5.725513 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305423 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301679 4.959124 4.305556 0.000000 40 H 4.763511 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801418 10.082430 7.315670 5.415782 42 H 11.087559 12.242241 13.914589 11.558313 9.475473 43 H 9.723632 11.167247 13.133732 11.531789 9.223270 44 H 6.023660 7.103565 9.054919 8.290270 6.096532 45 H 4.826177 5.525967 7.338614 6.660595 4.587202 46 H 5.803037 6.868183 8.444832 6.372281 4.036949 47 H 5.371088 6.958209 8.858609 7.544193 5.157709 48 H 6.700422 8.105697 9.917319 8.081532 5.697118 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490510 6.393071 6.056208 4.762102 4.404145 47 H 4.891495 6.870120 5.981904 4.903612 4.822736 48 H 3.550662 5.128923 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561469295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000017 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2438 2226. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3502 3355. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000053 0.000000612 0.000000274 2 9 0.000000344 0.000001078 0.000000648 3 9 -0.000000332 0.000000455 -0.000000066 4 8 -0.000000075 -0.000000042 -0.000000045 5 7 0.000000502 -0.000000269 0.000000561 6 7 0.000000629 -0.000000497 0.000000090 7 7 0.000001201 -0.000000441 0.000000632 8 7 -0.000000119 0.000000005 -0.000000175 9 7 -0.000000450 -0.000002064 -0.000001137 10 6 0.000000880 -0.000000588 0.000000267 11 6 0.000000836 -0.000000211 0.000000551 12 6 0.000000479 0.000000256 0.000000383 13 6 -0.000000018 0.000000370 0.000000151 14 6 -0.000000171 0.000000627 0.000000141 15 6 -0.000000590 0.000000835 -0.000000063 16 6 -0.000000244 0.000000400 0.000000090 17 6 -0.000000114 0.000000174 0.000000035 18 6 -0.000000158 -0.000000063 -0.000000150 19 6 -0.000000398 -0.000001718 -0.000000970 20 6 -0.000000191 -0.000000542 -0.000000383 21 6 -0.000000111 -0.000000714 -0.000000310 22 6 -0.000000191 -0.000001112 -0.000000524 23 6 -0.000000276 -0.000001362 -0.000000756 24 6 -0.000000426 -0.000001143 -0.000000756 25 6 -0.000000410 -0.000000717 -0.000000604 26 6 0.000000004 0.000000558 0.000000210 27 6 -0.000000155 0.000000398 0.000000061 28 6 -0.000000204 0.000000640 0.000000097 29 6 -0.000000031 0.000000964 0.000000360 30 6 0.000000120 0.000001127 0.000000574 31 6 0.000000117 0.000000942 0.000000460 32 1 0.000000897 -0.000001062 0.000000212 33 1 0.000000816 0.000000263 0.000000627 34 1 -0.000000118 -0.000000149 -0.000000155 35 1 -0.000000009 0.000000896 0.000000340 36 1 -0.000000027 0.000000170 0.000000032 37 1 0.000000069 -0.000000578 -0.000000178 38 1 -0.000000062 -0.000001261 -0.000000528 39 1 -0.000000586 -0.000001300 -0.000000945 40 1 -0.000000470 -0.000000595 -0.000000574 41 1 -0.000000275 0.000000125 -0.000000133 42 1 -0.000000069 0.000001135 0.000000401 43 1 0.000000245 0.000001414 0.000000728 44 1 0.000000592 0.000000440 0.000000615 45 1 0.000000482 0.000000011 0.000000320 46 1 -0.000000697 0.000000537 -0.000000278 47 1 -0.000000694 0.000001006 -0.000000098 48 1 -0.000000596 0.000000989 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000035 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= -9.09D-12 DEPred=-9.81D-12 R= 9.27D-01 Trust test= 9.27D-01 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.85030213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 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2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 0.00000 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0.00000 0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 -0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000020 0.000004 NO Predicted change in Energy=-7.037521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976746 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387429 9.359496 -0.035677 4 8 0 1.081005 8.426308 4.480074 5 7 0 1.111724 11.204389 5.090344 6 7 0 2.122924 10.931869 5.939928 7 7 0 2.690454 12.624068 4.552354 8 7 0 -0.489790 7.380853 6.490492 9 7 0 3.765627 4.212198 11.970149 10 6 0 3.042705 11.807985 5.577978 11 6 0 1.467081 12.210266 4.272044 12 6 0 -0.110323 10.433977 5.116347 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342996 4.379187 15 6 0 -1.366356 7.119123 3.456260 16 6 0 -1.476127 7.894301 5.808611 17 6 0 -2.183976 7.277368 8.050631 18 6 0 -0.864731 7.031733 7.769226 19 6 0 2.980447 4.692246 11.259922 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115424 6.360066 10.059235 22 6 0 0.815442 5.786394 10.908631 23 6 0 2.015159 5.281933 10.387160 24 6 0 2.268670 5.359999 9.011460 25 6 0 1.328012 5.933036 8.170799 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300298 9.719485 0.666063 29 6 0 0.336646 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000353 11.863010 6.078381 33 1 0 0.811867 12.606934 3.508984 34 1 0 0.897431 7.979331 5.329612 35 1 0 -2.211485 8.977558 4.142632 36 1 0 -2.733967 7.070042 8.957436 37 1 0 -1.029321 6.766677 10.479627 38 1 0 0.623700 5.733827 11.974870 39 1 0 3.197036 4.969375 8.608660 40 1 0 1.518849 5.987151 7.104865 41 1 0 1.958415 8.674983 2.423759 42 1 0 0.460284 10.822966 -0.974649 43 1 0 -1.568519 11.481844 0.371003 44 1 0 -0.941628 11.084356 4.839493 45 1 0 -0.251109 10.109709 6.148896 46 1 0 -0.485596 6.498871 3.638246 47 1 0 -2.260931 6.517509 3.635833 48 1 0 -1.365845 7.427491 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916611 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441521 3.878649 5.595279 2.844487 0.000000 6 N 5.931754 5.179143 6.184672 3.081331 1.348549 7 N 7.626902 5.318743 5.639085 4.496303 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375465 9 N 9.342771 12.683327 13.135217 9.003729 10.161970 10 C 7.212075 5.837245 6.159351 4.060714 2.081057 11 C 6.590542 4.011700 5.246941 3.809287 1.344500 12 C 4.083916 3.009920 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712534 3.806121 5.594979 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972830 5.920002 18 C 2.540625 6.346889 8.769922 4.068077 5.337962 19 C 8.183119 11.567532 12.236234 7.969783 9.163177 20 C 3.979654 7.629976 9.466835 4.744394 6.048684 21 C 4.695207 8.722017 10.824421 6.068594 7.047214 22 C 6.069208 9.946459 11.619642 6.954568 7.955811 23 C 6.759193 10.210619 11.198242 6.756730 7.996745 24 C 6.292591 9.301277 9.892459 5.598773 7.132360 25 C 4.977817 7.982371 8.955961 4.460815 6.109267 26 C 5.260949 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999577 6.912356 6.800794 4.784150 3.123167 33 H 6.771567 3.403987 5.058939 4.300358 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241014 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036575 6.843725 37 H 4.419059 8.734805 11.356430 6.572860 7.302174 38 H 6.765842 10.809754 12.669232 7.976876 8.806924 39 H 7.118192 9.739806 9.728986 5.785603 7.456707 40 H 4.922037 7.360976 7.944462 3.609809 5.607461 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869207 4.502709 2.595631 5.990264 6.111792 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146612 2.310725 6.150206 3.359381 2.072098 45 H 3.494413 3.840666 6.765622 2.719068 2.043568 46 H 4.204344 4.648683 5.471302 2.622581 5.177058 47 H 3.462160 4.386394 6.569941 3.940152 5.954600 48 H 4.608852 3.467868 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442871 6.431301 0.000000 9 N 9.176927 11.266731 7.627291 0.000000 10 C 1.320828 1.357194 5.736785 9.953815 0.000000 11 C 2.201424 1.321532 5.663399 11.336367 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293510 4.409254 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925572 3.169139 10.357305 6.776941 16 C 4.711393 6.427229 1.304398 8.888105 5.982471 17 C 6.029910 8.036492 2.305430 7.756008 7.345658 18 C 5.242467 7.366262 1.377543 6.858406 6.548451 19 C 8.244426 10.391793 6.482176 1.162487 9.106158 20 C 5.631017 7.867922 2.461142 5.389728 6.855021 21 C 6.548302 8.799796 3.730694 4.829853 7.728859 22 C 7.271412 9.522170 4.875026 3.508347 8.344827 23 C 7.191054 9.402549 5.085691 2.591201 8.171502 24 C 6.364061 8.533945 4.248321 3.508869 7.346050 25 C 5.531455 7.727826 2.867753 4.830974 6.646647 26 C 4.017569 4.363368 4.421439 11.335006 4.647099 27 C 4.389685 4.473324 5.177428 11.500557 4.769591 28 C 5.473595 5.047018 6.526683 12.813680 5.614688 29 C 6.165273 5.500886 7.201883 13.904808 6.287133 30 C 5.906979 5.407486 6.683473 13.777980 6.194172 31 C 4.901907 4.858142 5.358666 12.559363 5.423565 32 H 2.100222 2.150303 6.357747 9.659344 1.081906 33 H 3.230202 2.148954 6.155942 12.279560 3.145742 34 H 3.254504 5.039111 1.905309 8.155646 4.395735 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899888 8.926158 3.349440 7.712874 8.199926 37 H 6.920574 9.125696 4.072039 5.633696 8.125414 38 H 8.104803 10.336375 5.833606 3.491000 9.146979 39 H 6.620210 8.677821 4.888205 3.492308 7.481674 40 H 5.115879 7.206708 2.520811 5.645303 6.207708 41 H 4.181392 4.545555 4.920040 10.691866 4.576077 42 H 7.112496 6.226186 8.275211 14.906218 7.111686 43 H 6.703890 6.076777 7.445128 14.691529 6.962926 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521040 4.186136 2.760491 9.208788 3.749573 46 H 5.635032 6.959952 2.985502 9.629246 6.663195 47 H 6.634275 7.914941 3.468629 10.540146 7.738839 48 H 6.076776 6.932283 4.175763 11.318401 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207039 4.782702 4.811568 3.912245 4.669239 18 C 6.669695 4.379745 4.263792 3.667443 4.342919 19 C 10.375034 8.959009 8.918542 8.913519 9.256434 20 C 7.386582 5.359565 5.275883 4.929713 5.473907 21 C 8.379781 6.405382 6.522732 6.142185 6.763156 22 C 9.259323 7.483825 7.588293 7.339740 7.878722 23 C 9.257258 7.670900 7.619828 7.537242 7.927628 24 C 8.368438 6.824717 6.587682 6.593357 6.867910 25 C 7.390754 5.626451 5.332549 5.231806 5.558174 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582690 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351270 4.392920 3.848364 4.420314 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855834 3.585850 4.860541 5.904532 34 H 4.398154 2.662017 1.921868 2.469773 3.061721 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125491 5.740517 5.870852 4.948534 5.668837 37 H 8.625473 6.561892 6.816774 6.309112 7.040278 38 H 10.098965 8.346829 8.551144 8.270993 8.856980 39 H 8.615654 7.279887 6.927880 7.069098 7.210630 40 H 6.837742 5.136406 4.613929 4.607229 4.787284 41 H 4.019427 3.824103 2.724671 3.859930 3.813248 42 H 5.519604 6.130019 5.434766 6.172652 6.057063 43 H 4.996356 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069158 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755625 27 C 4.868212 7.229870 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845922 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869205 8.214728 7.958902 12.719308 9.088072 31 C 4.527935 6.853059 6.606901 11.479756 7.760382 32 H 6.768697 7.947565 7.061815 8.905528 7.158312 33 H 5.721198 7.616160 7.214119 11.288138 8.079305 34 H 2.422901 4.170343 3.155135 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776849 8.662130 13.614708 9.866077 44 H 3.376585 5.133029 5.001300 9.872368 6.121700 45 H 2.554309 3.921061 3.532129 8.118771 4.475667 46 H 2.763849 4.791628 4.182426 8.565471 5.078071 47 H 2.689319 4.480374 4.393033 9.430290 5.579062 48 H 3.434345 5.703682 5.399192 10.233750 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029854 9.069997 9.021702 7.912346 6.702384 27 C 8.693038 9.599571 9.351456 8.128484 7.044646 28 C 10.075795 10.982463 10.709931 9.465121 8.405892 29 C 10.838906 11.845224 11.698922 10.508757 9.368176 30 C 10.323015 11.429365 11.445986 10.350492 9.120784 31 C 8.969692 10.099961 10.178105 9.135046 7.873457 32 H 7.941612 8.390485 8.112777 7.341037 6.832584 33 H 9.098847 10.063526 10.119924 9.215073 8.157195 34 H 5.100709 5.995094 5.839869 4.721991 3.527757 35 H 6.800804 8.069980 8.397398 7.540823 6.166302 36 H 2.928276 4.248909 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243794 9.035673 8.656313 7.381272 6.398761 42 H 11.916187 12.911450 12.736223 11.525478 10.406901 43 H 11.054679 12.213232 12.312800 11.263147 10.000798 44 H 7.088528 8.245613 8.554958 7.776862 6.541021 45 H 5.419316 6.517950 6.812215 6.091248 4.901664 46 H 6.433149 7.420164 7.299490 6.144464 4.914609 47 H 6.774075 7.930460 8.086533 7.124218 5.812748 48 H 7.825949 8.928225 8.927641 7.816065 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616423 5.599631 6.417022 7.180022 7.193866 33 H 3.148703 3.672827 4.081436 4.071326 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294806 8.306130 9.593837 10.024558 9.210675 37 H 8.335390 9.139821 10.509627 11.159132 10.518782 38 H 10.049421 10.624570 12.009678 12.843067 12.381100 39 H 8.133776 8.164792 9.447011 10.583102 10.566908 40 H 5.881138 6.106779 7.445553 8.456890 8.301515 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991592 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732404 5.437924 5.220939 47 H 4.003988 4.723032 5.635117 5.956178 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461400 0.000000 33 H 3.094385 4.161930 0.000000 34 H 4.431121 5.027101 4.973602 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850983 8.752860 8.539072 5.212962 5.205184 37 H 9.142021 8.404832 9.278386 5.630770 6.814912 38 H 11.035623 9.150806 10.906248 7.019735 8.938905 39 H 9.428986 7.387140 9.488310 5.010008 8.078554 40 H 7.113620 6.460437 7.566486 2.739793 5.624300 41 H 3.368901 5.262061 4.237042 3.170741 4.520414 42 H 3.389606 7.959837 4.838296 6.929723 6.060565 43 H 2.135761 7.983218 4.096216 6.552580 4.572749 44 H 2.806687 5.154058 2.676423 3.641914 2.556707 45 H 4.104505 4.599344 3.786183 2.555168 3.024886 46 H 4.246018 7.406212 6.245683 2.639175 3.062187 47 H 4.424280 8.587438 6.821970 3.870538 2.512197 48 H 3.062405 7.870333 5.725503 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305410 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305556 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801432 10.082439 7.315648 5.415756 42 H 11.087560 12.242257 13.914600 11.558294 9.475453 43 H 9.723636 11.167265 13.133745 11.531771 9.223252 44 H 6.023674 7.103602 9.054945 8.290244 6.096504 45 H 4.826185 5.526004 7.338638 6.660569 4.587168 46 H 5.803034 6.868178 8.444829 6.372296 4.036968 47 H 5.371082 6.958195 8.858600 7.544212 5.157733 48 H 6.700418 8.105694 9.917318 8.081542 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529722 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762104 4.404146 47 H 4.891493 6.870118 5.981903 4.903616 4.822735 48 H 3.550661 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564025095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000014 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3107 1528. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2854 2395. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 0.000000643 0.000000224 2 9 0.000000300 0.000001086 0.000000659 3 9 -0.000000361 0.000000472 -0.000000054 4 8 -0.000000154 0.000000003 -0.000000132 5 7 0.000000739 -0.000000067 0.000000302 6 7 0.000000719 -0.000000604 0.000000383 7 7 0.000000823 -0.000000488 0.000000475 8 7 -0.000000221 0.000000034 -0.000000073 9 7 -0.000000491 -0.000002039 -0.000001173 10 6 0.000000856 -0.000000762 0.000000287 11 6 0.000000831 0.000000053 0.000000536 12 6 0.000000450 0.000000121 0.000000390 13 6 0.000000088 0.000000297 0.000000172 14 6 -0.000000151 0.000000624 0.000000141 15 6 -0.000000557 0.000000783 -0.000000093 16 6 -0.000000063 0.000000421 0.000000051 17 6 -0.000000008 0.000000194 0.000000032 18 6 -0.000000145 -0.000000153 -0.000000129 19 6 -0.000000159 -0.000001888 -0.000000753 20 6 -0.000000212 -0.000000523 -0.000000320 21 6 -0.000000086 -0.000000692 -0.000000442 22 6 -0.000000261 -0.000001037 -0.000000508 23 6 -0.000000443 -0.000001262 -0.000000822 24 6 -0.000000455 -0.000001137 -0.000000950 25 6 -0.000000443 -0.000000743 -0.000000558 26 6 0.000000018 0.000000568 0.000000235 27 6 -0.000000161 0.000000421 0.000000041 28 6 -0.000000172 0.000000606 0.000000130 29 6 -0.000000049 0.000000987 0.000000361 30 6 0.000000134 0.000001136 0.000000513 31 6 0.000000171 0.000000915 0.000000483 32 1 0.000000933 -0.000001069 0.000000236 33 1 0.000000867 0.000000214 0.000000731 34 1 -0.000000192 -0.000000097 -0.000000159 35 1 -0.000000022 0.000000899 0.000000347 36 1 -0.000000003 0.000000157 0.000000058 37 1 0.000000082 -0.000000534 -0.000000174 38 1 -0.000000022 -0.000001246 -0.000000506 39 1 -0.000000579 -0.000001352 -0.000000925 40 1 -0.000000499 -0.000000632 -0.000000571 41 1 -0.000000272 0.000000134 -0.000000141 42 1 -0.000000065 0.000001131 0.000000405 43 1 0.000000239 0.000001413 0.000000733 44 1 0.000000605 0.000000440 0.000000580 45 1 0.000000480 0.000000038 0.000000376 46 1 -0.000000718 0.000000544 -0.000000285 47 1 -0.000000714 0.000000998 -0.000000096 48 1 -0.000000598 0.000000994 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000606 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 0.000000046 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= 7.14D-11 DEPred=-7.04D-12 R=-1.01D+01 Trust test=-1.01D+01 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.36677360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07520 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00242 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00328 D11 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D12 -3.10857 -0.00000 0.00000 -0.00000 -0.00000 -3.10857 D13 0.04391 -0.00000 0.00000 -0.00000 -0.00000 0.04390 D14 -1.56029 0.00000 0.00000 0.00001 0.00001 -1.56028 D15 2.57733 0.00000 0.00000 0.00002 0.00002 2.57735 D16 0.53724 0.00000 0.00000 0.00002 0.00002 0.53726 D17 1.54140 0.00000 0.00000 0.00002 0.00002 1.54142 D18 -0.60416 0.00000 0.00000 0.00002 0.00002 -0.60414 D19 -2.64425 0.00000 0.00000 0.00002 0.00002 -2.64423 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D23 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D24 0.00253 -0.00000 0.00000 -0.00000 -0.00000 0.00253 D25 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D26 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01365 -0.00000 0.00000 0.00000 0.00000 0.01365 D29 3.14150 0.00000 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0.00000 3.13960 D85 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11743 -0.00000 0.00000 0.00000 0.00000 -3.11743 D88 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D91 0.00627 0.00000 0.00000 0.00000 0.00000 0.00628 D92 -3.13187 0.00000 0.00000 0.00000 0.00000 -3.13187 D93 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D96 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D100 0.00487 0.00000 0.00000 -0.00000 -0.00000 0.00487 D101 -3.12679 0.00000 0.00000 0.00000 0.00000 -3.12679 D102 0.01503 0.00000 0.00000 0.00000 0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000032 0.000004 NO Predicted change in Energy=-1.858749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976751 6.695596 2 9 0 -1.994333 10.815293 2.800160 3 9 0 2.387443 9.359514 -0.035669 4 8 0 1.081010 8.426307 4.480075 5 7 0 1.111713 11.204395 5.090344 6 7 0 2.122925 10.931873 5.939913 7 7 0 2.690420 12.624101 4.552358 8 7 0 -0.489787 7.380844 6.490489 9 7 0 3.765615 4.212177 11.970149 10 6 0 3.042692 11.808006 5.577965 11 6 0 1.467048 12.210290 4.272056 12 6 0 -0.110326 10.433971 5.116349 13 6 0 -0.055210 9.193688 4.184461 14 6 0 -1.352945 8.342987 4.379183 15 6 0 -1.366342 7.119114 3.456256 16 6 0 -1.476123 7.894294 5.808607 17 6 0 -2.183970 7.277375 8.050631 18 6 0 -0.864727 7.031732 7.769225 19 6 0 2.980438 4.692229 11.259922 20 6 0 0.122833 6.437033 8.679356 21 6 0 -0.115399 6.360116 10.059241 22 6 0 0.815463 5.786439 10.908638 23 6 0 2.015153 5.281921 10.387160 24 6 0 2.268642 5.359937 9.011452 25 6 0 1.327987 5.932979 8.170791 26 6 0 0.069230 9.646552 2.735067 27 6 0 1.185632 9.289131 1.978595 28 6 0 1.300309 9.719496 0.666068 29 6 0 0.336655 10.505365 0.054536 30 6 0 -0.781837 10.868903 0.796899 31 6 0 -0.894624 10.438573 2.108514 32 1 0 4.000345 11.863034 6.078358 33 1 0 0.811821 12.606962 3.509010 34 1 0 0.897436 7.979327 5.329611 35 1 0 -2.211481 8.977546 4.142625 36 1 0 -2.733961 7.070052 8.957439 37 1 0 -1.029275 6.766772 10.479637 38 1 0 0.623740 5.733913 11.974882 39 1 0 3.196987 4.969268 8.608648 40 1 0 1.518806 5.987055 7.104852 41 1 0 1.958426 8.674993 2.423764 42 1 0 0.460294 10.822976 -0.974644 43 1 0 -1.568516 11.481841 0.371004 44 1 0 -0.941637 11.084343 4.839498 45 1 0 -0.251107 10.109700 6.148898 46 1 0 -0.485581 6.498864 3.638246 47 1 0 -2.260917 6.517497 3.635826 48 1 0 -1.365828 7.427481 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916602 0.000000 3 F 8.710066 5.418595 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441509 3.878643 5.595274 2.844494 0.000000 6 N 5.931752 5.179136 6.184647 3.081327 1.348549 7 N 7.626888 5.318730 5.639089 4.496320 2.190275 8 N 2.553697 5.260953 7.401644 2.757202 4.375472 9 N 9.342770 12.683329 13.135224 9.003733 10.161989 10 C 7.212070 5.837234 6.159331 4.060720 2.081057 11 C 6.590523 4.011689 5.246956 3.809307 1.344500 12 C 4.083901 3.009921 5.825513 2.419678 1.444856 13 C 4.031215 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437469 3.842909 15 C 3.712542 3.806123 5.594984 2.957447 5.049805 16 C 1.734592 4.225107 7.157484 2.930352 4.262578 17 C 1.713029 6.334057 9.519526 4.972828 5.919993 18 C 2.540625 6.346885 8.769923 4.068076 5.337962 19 C 8.183118 11.567534 12.236240 7.969787 9.163194 20 C 3.979654 7.629974 9.466838 4.744394 6.048688 21 C 4.695208 8.721999 10.824409 6.068578 7.047183 22 C 6.069209 9.946444 11.619632 6.954556 7.955788 23 C 6.759192 10.210619 11.198247 6.756733 7.996759 24 C 6.292588 9.301292 9.892479 5.598793 7.132410 25 C 4.977814 7.982386 8.955980 4.460838 6.109317 26 C 5.260945 2.372442 3.624015 2.357488 3.010146 27 C 6.418413 3.621645 2.346607 2.648171 3.654680 28 C 7.588211 4.075509 1.343088 4.033246 4.670622 29 C 7.835508 3.614969 2.350925 4.945901 5.142832 30 C 6.922658 2.342237 3.607737 4.796067 4.704441 31 C 5.602345 1.352646 4.066184 3.684650 3.674669 32 H 7.999576 6.912344 6.800764 4.784153 3.123166 33 H 6.771541 3.403975 5.058978 4.300384 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241023 35 H 2.843640 2.286194 6.225283 3.355329 4.111040 36 H 2.447689 7.244720 10.599358 6.036573 6.843714 37 H 4.419061 8.734771 11.356405 6.572831 7.302109 38 H 6.765843 10.809730 12.669214 7.976856 8.806882 39 H 7.118189 9.739833 9.729020 5.785637 7.456785 40 H 4.922031 7.361005 7.944498 3.609858 5.607549 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869204 4.502709 2.595631 5.990264 6.111784 43 H 7.364434 2.554682 4.507690 5.765478 5.434407 44 H 4.146588 2.310727 6.150209 3.359381 2.072097 45 H 3.494402 3.840670 6.765619 2.719066 2.043569 46 H 4.204351 4.648686 5.471311 2.622579 5.177061 47 H 3.462173 4.386394 6.569946 3.940150 5.954601 48 H 4.608859 3.467872 4.877595 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442883 6.431315 0.000000 9 N 9.176955 11.266771 7.627291 0.000000 10 C 1.320828 1.357194 5.736800 9.953856 0.000000 11 C 2.201424 1.321532 5.663408 11.336395 2.085638 12 C 2.431784 3.599852 3.369545 10.035348 3.470243 13 C 3.293505 4.409259 2.965304 10.001555 4.286434 14 C 4.606504 5.891241 2.475555 10.044203 5.724077 15 C 5.734167 6.925579 3.169135 10.357299 6.776942 16 C 4.711398 6.427232 1.304397 8.888105 5.982477 17 C 6.029912 8.036483 2.305430 7.756006 7.345658 18 C 5.242476 7.366267 1.377543 6.858406 6.548461 19 C 8.244452 10.391829 6.482176 1.162487 9.106196 20 C 5.631031 7.867936 2.461142 5.389728 6.855039 21 C 6.548277 8.799767 3.730690 4.829853 7.728835 22 C 7.271395 9.522152 4.875023 3.508347 8.344813 23 C 7.191076 9.402579 5.085690 2.591201 8.171534 24 C 6.364123 8.534020 4.248324 3.508870 7.346127 25 C 5.531518 7.727897 2.867757 4.830974 6.646721 26 C 4.017556 4.363368 4.421440 11.335010 4.647088 27 C 4.389665 4.473328 5.177430 11.500562 4.769577 28 C 5.473572 5.047018 6.526685 12.813686 5.614668 29 C 6.165252 5.500878 7.201884 13.904813 6.287112 30 C 5.906962 5.407473 6.683474 13.777984 6.194153 31 C 4.901895 4.858133 5.358666 12.559366 5.423551 32 H 2.100222 2.150303 6.357764 9.659395 1.081906 33 H 3.230202 2.148954 6.155949 12.279584 3.145742 34 H 3.254508 5.039131 1.905310 8.155650 4.395747 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899889 8.926146 3.349440 7.712870 8.199925 37 H 6.920515 9.125626 4.072031 5.633698 8.125352 38 H 8.104765 10.336330 5.833601 3.491000 9.146939 39 H 6.620303 8.677935 4.888210 3.492308 7.481790 40 H 5.115982 7.206822 2.520820 5.645304 6.207824 41 H 4.181372 4.545567 4.920043 10.691872 4.576067 42 H 7.112475 6.226176 8.275212 14.906223 7.111663 43 H 6.703875 6.076760 7.445128 14.691532 6.962906 44 H 3.259709 3.955394 4.079932 10.964993 4.116297 45 H 2.521046 4.186135 2.760491 9.208789 3.749576 46 H 5.635028 6.959965 2.985497 9.629237 6.663198 47 H 6.634275 7.914946 3.468626 10.540139 7.738841 48 H 6.076768 6.932287 4.175759 11.318394 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380063 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883341 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965566 2.518981 1.503247 2.479215 17 C 7.207025 4.782688 4.811564 3.912246 4.669244 18 C 6.669694 4.379737 4.263790 3.667442 4.342919 19 C 10.375059 8.959013 8.918545 8.913519 9.256428 20 C 7.386589 5.359561 5.275882 4.929713 5.473906 21 C 8.379749 6.405349 6.522714 6.142179 6.763161 22 C 9.259300 7.483799 7.588279 7.339736 7.878724 23 C 9.257278 7.670901 7.619829 7.537241 7.927623 24 C 8.368498 6.824745 6.587700 6.593361 6.867898 25 C 7.390812 5.626481 5.332569 5.231810 5.558162 26 C 3.299846 2.514513 1.523586 2.534755 2.994817 27 C 3.724557 3.582690 2.532715 3.619721 3.661288 28 C 4.385773 4.722855 3.806966 4.766734 4.653833 29 C 4.687434 5.082011 4.350900 5.121835 5.092995 30 C 4.351267 4.392920 3.848365 4.420314 4.634086 31 C 3.660245 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211505 6.628396 7.627681 33 H 1.081162 2.855833 3.585863 4.860545 5.904545 34 H 4.398173 2.662018 1.921868 2.469772 3.061717 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125474 5.740503 5.870847 4.948534 5.668844 37 H 8.625402 6.561834 6.816741 6.309101 7.040286 38 H 10.098919 8.346788 8.551122 8.270986 8.856986 39 H 8.615748 7.279934 6.927910 7.069104 7.210614 40 H 6.837840 5.136465 4.613969 4.607238 4.787263 41 H 4.019447 3.824102 2.724671 3.859931 3.813252 42 H 5.519606 6.130019 5.434766 6.172653 6.057068 43 H 4.996348 5.073721 4.697679 5.095524 5.347246 44 H 2.718733 1.091196 2.188470 2.809999 4.220992 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069173 4.220269 2.783100 2.168432 1.092506 47 H 6.834500 4.706990 3.511145 2.170116 1.092910 48 H 5.863056 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715870 1.402410 22 C 5.975344 4.403146 3.772229 2.451084 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942217 3.762451 2.451143 2.423824 25 C 4.158089 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240604 5.749114 10.280740 6.755624 27 C 4.868213 7.229869 6.544556 10.511702 7.359633 28 C 6.122552 8.522671 7.897233 11.845927 8.739210 29 C 6.573673 8.983930 8.545517 12.897396 9.538583 30 C 5.869203 8.214724 7.958900 12.719311 9.088071 31 C 4.527934 6.853054 6.606898 11.479758 7.760380 32 H 6.768704 7.947571 7.061830 8.905575 7.158336 33 H 5.721195 7.616140 7.214113 11.288159 8.079307 34 H 2.422901 4.170342 3.155134 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825920 2.737536 2.728299 4.581525 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183362 5.881619 4.632053 2.674491 3.407310 40 H 3.779869 4.033606 2.685884 4.591029 2.151809 41 H 4.884955 7.125618 6.264540 9.746005 6.892772 42 H 7.638022 10.050822 9.622082 13.914805 10.608963 43 H 6.515102 8.776844 8.662127 13.614711 9.866076 44 H 3.376575 5.133008 5.001287 9.872367 6.121690 45 H 2.554307 3.921047 3.532120 8.118771 4.475660 46 H 2.763849 4.791633 4.182426 8.565463 5.078068 47 H 2.689321 4.480384 4.393036 9.430283 5.579062 48 H 3.434345 5.703687 5.399192 10.233744 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029837 9.069984 9.021704 7.912364 6.702403 27 C 8.693024 9.599560 9.351460 8.128503 7.044666 28 C 10.075781 10.982452 10.709935 9.465140 8.405912 29 C 10.838891 11.845212 11.698925 10.508775 9.368194 30 C 10.322998 11.429352 11.445988 10.350509 9.120801 31 C 8.969675 10.099948 10.178106 9.135062 7.873474 32 H 7.941593 8.390476 8.112817 7.341125 6.832666 33 H 9.098811 10.063501 10.119939 9.215128 8.157247 34 H 5.100694 5.995083 5.839871 4.722009 3.527779 35 H 6.800797 8.069975 8.397398 7.540828 6.166308 36 H 2.928283 4.248912 5.272153 5.287102 4.290824 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243781 9.035663 8.656317 7.381292 6.398783 42 H 11.916173 12.911439 12.736226 11.525495 10.406919 43 H 11.054662 12.213218 12.312801 11.263163 10.000814 44 H 7.088491 8.245584 8.554955 7.776884 6.541044 45 H 5.419279 6.517920 6.812213 6.091273 4.901693 46 H 6.433153 7.420166 7.299483 6.144448 4.914593 47 H 6.774088 7.930470 8.086528 7.124199 5.812728 48 H 7.825951 8.928225 8.927636 7.816055 6.534587 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616409 5.599611 6.416995 7.179994 7.193843 33 H 3.148723 3.672861 4.081470 4.071349 3.593904 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294802 8.306129 9.593837 10.024556 9.210671 37 H 8.335359 9.139793 10.509599 11.159102 10.518751 38 H 10.049399 10.624550 12.009659 12.843046 12.381078 39 H 8.133806 8.164825 9.447043 10.583133 10.566937 40 H 5.881174 6.106818 7.445589 8.456924 8.301546 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991594 4.930177 4.986493 4.051489 45 H 3.459966 4.486533 5.711442 6.135411 5.431571 46 H 3.321369 3.651437 4.732412 5.437932 5.220945 47 H 4.003990 4.723036 5.635121 5.956182 5.402029 48 H 2.662835 3.187477 3.923732 4.232050 3.844454 31 32 33 34 35 31 C 0.000000 32 H 6.461384 0.000000 33 H 3.094392 4.161930 0.000000 34 H 4.431121 5.027111 4.973623 0.000000 35 H 2.829544 7.117576 4.765971 3.474297 0.000000 36 H 7.850978 8.752865 8.539046 5.212960 5.205185 37 H 9.141989 8.404773 9.278313 5.630743 6.814899 38 H 11.035601 9.150770 10.906199 7.019717 8.938898 39 H 9.429015 7.387270 9.488398 5.010038 8.078563 40 H 7.113652 6.460561 7.566576 2.739841 5.624310 41 H 3.368901 5.262042 4.237080 3.170741 4.520415 42 H 3.389606 7.959806 4.838319 6.929723 6.060564 43 H 2.135761 7.983195 4.096216 6.552580 4.572747 44 H 2.806690 5.154059 2.676412 3.641912 2.556703 45 H 4.104507 4.599348 3.786178 2.555165 3.024892 46 H 4.246022 7.406213 6.245704 2.639170 3.062187 47 H 4.424282 8.587440 6.821978 3.870535 2.512196 48 H 3.062409 7.870326 5.725519 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305433 0.000000 38 H 4.707907 2.456627 0.000000 39 H 6.301674 4.959124 4.305557 0.000000 40 H 4.763505 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801406 10.082421 7.315683 5.415798 42 H 11.087559 12.242228 13.914579 11.558325 9.475486 43 H 9.723631 11.167234 13.133722 11.531799 9.223282 44 H 6.023652 7.103539 9.054900 8.290286 6.096552 45 H 4.826170 5.525940 7.338594 6.660613 4.587226 46 H 5.803040 6.868188 8.444835 6.372273 4.036938 47 H 5.371094 6.958220 8.858618 7.544182 5.157694 48 H 6.700425 8.105700 9.917321 8.081527 5.697111 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986482 4.529726 0.000000 45 H 4.562570 7.194422 6.082959 1.772368 0.000000 46 H 3.490513 6.393073 6.056210 4.762102 4.404145 47 H 4.891497 6.870122 5.981905 4.903611 4.822736 48 H 3.550662 5.128925 4.541801 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561359849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000028 0.000008 -0.000014 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 5.04D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3634 724. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000064 0.000000617 0.000000266 2 9 0.000000362 0.000001072 0.000000649 3 9 -0.000000330 0.000000449 -0.000000066 4 8 -0.000000085 -0.000000039 -0.000000017 5 7 0.000000604 -0.000000165 0.000000574 6 7 0.000000588 -0.000000533 0.000000062 7 7 0.000001131 -0.000000387 0.000000531 8 7 -0.000000083 -0.000000024 -0.000000109 9 7 -0.000000408 -0.000002093 -0.000001098 10 6 0.000000874 -0.000000653 0.000000367 11 6 0.000000770 -0.000000276 0.000000506 12 6 0.000000492 0.000000281 0.000000378 13 6 -0.000000004 0.000000361 0.000000162 14 6 -0.000000164 0.000000608 0.000000127 15 6 -0.000000599 0.000000847 -0.000000064 16 6 -0.000000333 0.000000432 0.000000091 17 6 -0.000000080 0.000000172 0.000000024 18 6 -0.000000140 -0.000000056 -0.000000181 19 6 -0.000000558 -0.000001611 -0.000001115 20 6 -0.000000202 -0.000000529 -0.000000429 21 6 -0.000000075 -0.000000739 -0.000000263 22 6 -0.000000105 -0.000001156 -0.000000545 23 6 -0.000000252 -0.000001374 -0.000000759 24 6 -0.000000433 -0.000001149 -0.000000636 25 6 -0.000000383 -0.000000731 -0.000000574 26 6 0.000000004 0.000000551 0.000000213 27 6 -0.000000152 0.000000392 0.000000066 28 6 -0.000000208 0.000000651 0.000000078 29 6 -0.000000026 0.000000958 0.000000361 30 6 0.000000114 0.000001127 0.000000593 31 6 0.000000096 0.000000952 0.000000448 32 1 0.000000940 -0.000001055 0.000000232 33 1 0.000000861 0.000000251 0.000000660 34 1 -0.000000112 -0.000000144 -0.000000175 35 1 -0.000000009 0.000000901 0.000000340 36 1 -0.000000050 0.000000167 0.000000038 37 1 0.000000048 -0.000000584 -0.000000173 38 1 -0.000000071 -0.000001265 -0.000000556 39 1 -0.000000606 -0.000001279 -0.000000945 40 1 -0.000000460 -0.000000588 -0.000000580 41 1 -0.000000281 0.000000124 -0.000000131 42 1 -0.000000070 0.000001135 0.000000401 43 1 0.000000248 0.000001414 0.000000726 44 1 0.000000584 0.000000434 0.000000630 45 1 0.000000478 0.000000009 0.000000305 46 1 -0.000000693 0.000000537 -0.000000276 47 1 -0.000000691 0.000001005 -0.000000099 48 1 -0.000000596 0.000000985 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000046 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= -4.23D-11 DEPred=-1.86D-11 R= 2.28D+00 Trust test= 2.28D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.31390098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 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1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -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 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.826264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976747 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387429 9.359496 -0.035677 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111724 11.204389 5.090345 6 7 0 2.122922 10.931869 5.939929 7 7 0 2.690454 12.624067 4.552355 8 7 0 -0.489790 7.380853 6.490492 9 7 0 3.765627 4.212199 11.970148 10 6 0 3.042704 11.807985 5.577979 11 6 0 1.467081 12.210265 4.272044 12 6 0 -0.110323 10.433977 5.116346 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342996 4.379187 15 6 0 -1.366355 7.119123 3.456259 16 6 0 -1.476127 7.894301 5.808610 17 6 0 -2.183976 7.277369 8.050631 18 6 0 -0.864731 7.031733 7.769226 19 6 0 2.980447 4.692246 11.259922 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115423 6.360067 10.059235 22 6 0 0.815443 5.786395 10.908631 23 6 0 2.015159 5.281933 10.387159 24 6 0 2.268670 5.359998 9.011459 25 6 0 1.328011 5.933035 8.170799 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300298 9.719486 0.666063 29 6 0 0.336646 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000352 11.863010 6.078383 33 1 0 0.811868 12.606933 3.508983 34 1 0 0.897431 7.979331 5.329611 35 1 0 -2.211485 8.977558 4.142631 36 1 0 -2.733967 7.070043 8.957436 37 1 0 -1.029320 6.766678 10.479628 38 1 0 0.623701 5.733829 11.974870 39 1 0 3.197035 4.969373 8.608659 40 1 0 1.518848 5.987149 7.104864 41 1 0 1.958415 8.674983 2.423759 42 1 0 0.460284 10.822967 -0.974649 43 1 0 -1.568519 11.481844 0.371003 44 1 0 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6.334064 9.519525 4.972829 5.920001 18 C 2.540625 6.346889 8.769922 4.068076 5.337962 19 C 8.183119 11.567532 12.236234 7.969782 9.163177 20 C 3.979654 7.629976 9.466835 4.744393 6.048683 21 C 4.695207 8.722016 10.824420 6.068593 7.047213 22 C 6.069208 9.946458 11.619641 6.954568 7.955809 23 C 6.759193 10.210619 11.198242 6.756730 7.996745 24 C 6.292591 9.301277 9.892459 5.598773 7.132361 25 C 4.977817 7.982371 8.955961 4.460815 6.109267 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033247 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999575 6.912356 6.800796 4.784150 3.123167 33 H 6.771567 3.403987 5.058937 4.300357 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241014 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036575 6.843724 37 H 4.419059 8.734804 11.356430 6.572859 7.302172 38 H 6.765842 10.809753 12.669232 7.976875 8.806923 39 H 7.118193 9.739807 9.728987 5.785603 7.456707 40 H 4.922037 7.360976 7.944462 3.609810 5.607462 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990264 6.111792 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146611 2.310725 6.150206 3.359381 2.072098 45 H 3.494412 3.840665 6.765622 2.719068 2.043568 46 H 4.204344 4.648683 5.471302 2.622580 5.177058 47 H 3.462160 4.386394 6.569941 3.940152 5.954600 48 H 4.608852 3.467868 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442871 6.431301 0.000000 9 N 9.176926 11.266729 7.627291 0.000000 10 C 1.320828 1.357194 5.736784 9.953814 0.000000 11 C 2.201424 1.321533 5.663398 11.336366 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293510 4.409253 2.965303 10.001551 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724075 15 C 5.734170 6.925571 3.169138 10.357304 6.776941 16 C 4.711393 6.427228 1.304398 8.888105 5.982470 17 C 6.029909 8.036490 2.305430 7.756008 7.345656 18 C 5.242466 7.366261 1.377543 6.858406 6.548449 19 C 8.244425 10.391791 6.482176 1.162487 9.106156 20 C 5.631016 7.867921 2.461142 5.389728 6.855019 21 C 6.548300 8.799794 3.730694 4.829853 7.728857 22 C 7.271410 9.522168 4.875026 3.508347 8.344824 23 C 7.191053 9.402548 5.085691 2.591201 8.171500 24 C 6.364061 8.533945 4.248321 3.508870 7.346050 25 C 5.531455 7.727826 2.867753 4.830974 6.646647 26 C 4.017570 4.363368 4.421439 11.335005 4.647100 27 C 4.389686 4.473324 5.177428 11.500557 4.769592 28 C 5.473596 5.047018 6.526683 12.813680 5.614689 29 C 6.165273 5.500887 7.201882 13.904807 6.287135 30 C 5.906979 5.407486 6.683473 13.777980 6.194173 31 C 4.901908 4.858143 5.358666 12.559363 5.423566 32 H 2.100222 2.150303 6.357746 9.659342 1.081906 33 H 3.230202 2.148954 6.155942 12.279559 3.145742 34 H 3.254504 5.039111 1.905309 8.155646 4.395734 35 H 5.082981 6.123227 3.320565 10.940957 6.138245 36 H 6.899886 8.926157 3.349440 7.712875 8.199924 37 H 6.920571 9.125693 4.072039 5.633696 8.125411 38 H 8.104800 10.336372 5.833605 3.491000 9.146975 39 H 6.620211 8.677821 4.888205 3.492308 7.481675 40 H 5.115880 7.206709 2.520811 5.645303 6.207709 41 H 4.181393 4.545555 4.920040 10.691866 4.576078 42 H 7.112497 6.226186 8.275211 14.906217 7.111687 43 H 6.703891 6.076778 7.445128 14.691529 6.962927 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208788 3.749573 46 H 5.635032 6.959951 2.985502 9.629245 6.663194 47 H 6.634275 7.914941 3.468628 10.540146 7.738838 48 H 6.076776 6.932283 4.175762 11.318401 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479215 17 C 7.207038 4.782701 4.811568 3.912245 4.669239 18 C 6.669694 4.379745 4.263792 3.667443 4.342919 19 C 10.375033 8.959009 8.918542 8.913519 9.256434 20 C 7.386581 5.359565 5.275882 4.929713 5.473907 21 C 8.379780 6.405382 6.522731 6.142184 6.763156 22 C 9.259321 7.483824 7.588293 7.339740 7.878722 23 C 9.257257 7.670900 7.619828 7.537241 7.927628 24 C 8.368438 6.824718 6.587682 6.593357 6.867909 25 C 7.390754 5.626452 5.332550 5.231806 5.558174 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582691 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351270 4.392920 3.848364 4.420314 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855835 3.585849 4.860541 5.904532 34 H 4.398154 2.662018 1.921868 2.469773 3.061721 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125490 5.740517 5.870852 4.948534 5.668837 37 H 8.625471 6.561891 6.816773 6.309112 7.040278 38 H 10.098963 8.346828 8.551144 8.270992 8.856980 39 H 8.615654 7.279888 6.927881 7.069098 7.210630 40 H 6.837743 5.136408 4.613930 4.607230 4.787284 41 H 4.019426 3.824103 2.724671 3.859930 3.813247 42 H 5.519604 6.130019 5.434766 6.172652 6.057063 43 H 4.996357 5.073721 4.697679 5.095525 5.347243 44 H 2.718741 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069157 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755624 27 C 4.868212 7.229870 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845922 8.739209 29 C 6.573673 8.983932 8.545518 12.897391 9.538582 30 C 5.869204 8.214728 7.958902 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479756 7.760382 32 H 6.768696 7.947563 7.061813 8.905526 7.158311 33 H 5.721198 7.616160 7.214118 11.288137 8.079304 34 H 2.422901 4.170343 3.155134 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.745999 6.892769 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776849 8.662130 13.614708 9.866077 44 H 3.376585 5.133029 5.001300 9.872368 6.121700 45 H 2.554309 3.921061 3.532129 8.118771 4.475666 46 H 2.763849 4.791628 4.182426 8.565471 5.078070 47 H 2.689319 4.480374 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233750 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029853 9.069997 9.021702 7.912346 6.702384 27 C 8.693037 9.599571 9.351456 8.128484 7.044646 28 C 10.075795 10.982463 10.709931 9.465121 8.405893 29 C 10.838906 11.845224 11.698921 10.508758 9.368176 30 C 10.323014 11.429365 11.445986 10.350492 9.120784 31 C 8.969692 10.099961 10.178105 9.135046 7.873457 32 H 7.941609 8.390482 8.112775 7.341036 6.832584 33 H 9.098846 10.063525 10.119923 9.215073 8.157195 34 H 5.100708 5.995094 5.839868 4.721991 3.527757 35 H 6.800804 8.069979 8.397398 7.540823 6.166302 36 H 2.928276 4.248909 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243793 9.035673 8.656313 7.381272 6.398761 42 H 11.916186 12.911450 12.736223 11.525478 10.406901 43 H 11.054678 12.213231 12.312799 11.263147 10.000799 44 H 7.088528 8.245613 8.554958 7.776863 6.541022 45 H 5.419315 6.517949 6.812215 6.091249 4.901665 46 H 6.433148 7.420164 7.299490 6.144463 4.914608 47 H 6.774075 7.930460 8.086532 7.124217 5.812747 48 H 7.825949 8.928225 8.927641 7.816065 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616424 5.599632 6.417024 7.180024 7.193867 33 H 3.148702 3.672825 4.081435 4.071325 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294806 8.306129 9.593837 10.024558 9.210675 37 H 8.335390 9.139821 10.509626 11.159131 10.518781 38 H 10.049420 10.624569 12.009678 12.843066 12.381099 39 H 8.133776 8.164792 9.447011 10.583102 10.566908 40 H 5.881138 6.106780 7.445553 8.456891 8.301515 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991592 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732404 5.437924 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461401 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027100 4.973601 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850983 8.752858 8.539072 5.212962 5.205185 37 H 9.142020 8.404828 9.278385 5.630769 6.814912 38 H 11.035623 9.150802 10.906246 7.019734 8.938905 39 H 9.428987 7.387140 9.488311 5.010008 8.078555 40 H 7.113620 6.460438 7.566487 2.739794 5.624301 41 H 3.368901 5.262062 4.237040 3.170741 4.520414 42 H 3.389606 7.959839 4.838295 6.929723 6.060565 43 H 2.135761 7.983219 4.096216 6.552580 4.572749 44 H 2.806687 5.154058 2.676424 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024886 46 H 4.246018 7.406212 6.245682 2.639174 3.062187 47 H 4.424280 8.587438 6.821970 3.870537 2.512197 48 H 3.062405 7.870333 5.725503 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305411 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305556 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801432 10.082439 7.315648 5.415756 42 H 11.087560 12.242256 13.914599 11.558294 9.475454 43 H 9.723636 11.167265 13.133744 11.531772 9.223253 44 H 6.023674 7.103601 9.054944 8.290245 6.096505 45 H 4.826184 5.526003 7.338638 6.660570 4.587170 46 H 5.803034 6.868178 8.444829 6.372295 4.036967 47 H 5.371082 6.958195 8.858600 7.544211 5.157731 48 H 6.700419 8.105694 9.917318 8.081541 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986478 4.529722 0.000000 45 H 4.562574 7.194422 6.082956 1.772368 0.000000 46 H 3.490505 6.393066 6.056205 4.762104 4.404146 47 H 4.891492 6.870118 5.981903 4.903616 4.822735 48 H 3.550661 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564402613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000028 -0.000008 0.000013 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000023 0.000000622 0.000000211 2 9 0.000000274 0.000001095 0.000000666 3 9 -0.000000384 0.000000482 -0.000000039 4 8 -0.000000152 0.000000011 -0.000000177 5 7 0.000000563 -0.000000010 0.000000102 6 7 0.000000941 -0.000000682 0.000000656 7 7 0.000000603 -0.000000635 0.000000492 8 7 -0.000000174 0.000000044 -0.000000143 9 7 -0.000000402 -0.000002092 -0.000001094 10 6 0.000000857 -0.000000676 0.000000155 11 6 0.000001129 0.000000297 0.000000529 12 6 0.000000345 -0.000000027 0.000000377 13 6 0.000000110 0.000000269 0.000000183 14 6 -0.000000140 0.000000627 0.000000178 15 6 -0.000000546 0.000000769 -0.000000090 16 6 -0.000000163 0.000000475 -0.000000043 17 6 -0.000000031 0.000000213 0.000000007 18 6 -0.000000218 -0.000000195 0.000000041 19 6 -0.000000523 -0.000001674 -0.000001082 20 6 -0.000000208 -0.000000514 -0.000000309 21 6 -0.000000064 -0.000000709 -0.000000386 22 6 -0.000000056 -0.000001116 -0.000000587 23 6 -0.000000328 -0.000001331 -0.000000688 24 6 -0.000000482 -0.000001164 -0.000000741 25 6 -0.000000365 -0.000000791 -0.000000537 26 6 0.000000030 0.000000571 0.000000255 27 6 -0.000000135 0.000000420 0.000000006 28 6 -0.000000165 0.000000597 0.000000132 29 6 -0.000000047 0.000000983 0.000000372 30 6 0.000000151 0.000001136 0.000000477 31 6 0.000000161 0.000000932 0.000000475 32 1 0.000000888 -0.000001088 0.000000228 33 1 0.000000861 0.000000175 0.000000771 34 1 -0.000000202 -0.000000098 -0.000000137 35 1 -0.000000018 0.000000897 0.000000351 36 1 0.000000017 0.000000154 0.000000063 37 1 0.000000068 -0.000000512 -0.000000184 38 1 -0.000000038 -0.000001223 -0.000000550 39 1 -0.000000624 -0.000001335 -0.000000940 40 1 -0.000000515 -0.000000628 -0.000000610 41 1 -0.000000271 0.000000135 -0.000000138 42 1 -0.000000066 0.000001129 0.000000411 43 1 0.000000236 0.000001412 0.000000738 44 1 0.000000608 0.000000467 0.000000563 45 1 0.000000486 0.000000041 0.000000427 46 1 -0.000000723 0.000000545 -0.000000289 47 1 -0.000000716 0.000001000 -0.000000095 48 1 -0.000000598 0.000001000 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000610 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 0.000000066 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= 3.14D-11 DEPred=-1.83D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-7.95317733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 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D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000043 0.000004 NO Predicted change in Energy=-3.307033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964496 7.976754 6.695597 2 9 0 -1.994332 10.815290 2.800159 3 9 0 2.387449 9.359520 -0.035666 4 8 0 1.081012 8.426307 4.480076 5 7 0 1.111709 11.204398 5.090343 6 7 0 2.122926 10.931877 5.939907 7 7 0 2.690406 12.624114 4.552357 8 7 0 -0.489786 7.380840 6.490488 9 7 0 3.765611 4.212168 11.970148 10 6 0 3.042687 11.808016 5.577958 11 6 0 1.467035 12.210298 4.272059 12 6 0 -0.110327 10.433969 5.116350 13 6 0 -0.055209 9.193687 4.184461 14 6 0 -1.352943 8.342984 4.379182 15 6 0 -1.366337 7.119110 3.456256 16 6 0 -1.476121 7.894292 5.808606 17 6 0 -2.183969 7.277379 8.050632 18 6 0 -0.864726 7.031732 7.769225 19 6 0 2.980434 4.692222 11.259921 20 6 0 0.122833 6.437032 8.679356 21 6 0 -0.115391 6.360132 10.059244 22 6 0 0.815471 5.786453 10.908640 23 6 0 2.015151 5.281916 10.387159 24 6 0 2.268632 5.359914 9.011450 25 6 0 1.327978 5.932959 8.170789 26 6 0 0.069232 9.646552 2.735068 27 6 0 1.185635 9.289134 1.978597 28 6 0 1.300313 9.719500 0.666071 29 6 0 0.336658 10.505367 0.054538 30 6 0 -0.781835 10.868903 0.796900 31 6 0 -0.894623 10.438571 2.108514 32 1 0 4.000342 11.863046 6.078347 33 1 0 0.811803 12.606971 3.509017 34 1 0 0.897437 7.979326 5.329611 35 1 0 -2.211479 8.977541 4.142622 36 1 0 -2.733958 7.070058 8.957440 37 1 0 -1.029259 6.766804 10.479641 38 1 0 0.623754 5.733940 11.974886 39 1 0 3.196970 4.969231 8.608643 40 1 0 1.518790 5.987022 7.104847 41 1 0 1.958431 8.674996 2.423766 42 1 0 0.460298 10.822980 -0.974642 43 1 0 -1.568514 11.481840 0.371005 44 1 0 -0.941641 11.084338 4.839501 45 1 0 -0.251105 10.109697 6.148900 46 1 0 -0.485576 6.498861 3.638248 47 1 0 -2.260911 6.517493 3.635824 48 1 0 -1.365821 7.427478 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916598 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634303 4.241120 4.792660 0.000000 5 N 5.441505 3.878639 5.595271 2.844497 0.000000 6 N 5.931752 5.179133 6.184638 3.081327 1.348549 7 N 7.626883 5.318723 5.639088 4.496327 2.190275 8 N 2.553697 5.260953 7.401645 2.757203 4.375476 9 N 9.342769 12.683330 13.135225 9.003734 10.161997 10 C 7.212068 5.837229 6.159322 4.060723 2.081057 11 C 6.590516 4.011683 5.246960 3.809315 1.344501 12 C 4.083895 3.009921 5.825513 2.419678 1.444857 13 C 4.031213 2.882028 4.878888 1.402590 2.495052 14 C 2.845524 3.002830 5.874926 2.437469 3.842909 15 C 3.712545 3.806124 5.594985 2.957446 5.049805 16 C 1.734592 4.225106 7.157484 2.930352 4.262578 17 C 1.713029 6.334054 9.519527 4.972827 5.919990 18 C 2.540625 6.346884 8.769924 4.068076 5.337963 19 C 8.183117 11.567534 12.236241 7.969787 9.163202 20 C 3.979654 7.629973 9.466838 4.744394 6.048692 21 C 4.695208 8.721993 10.824405 6.068573 7.047174 22 C 6.069209 9.946439 11.619629 6.954552 7.955782 23 C 6.759191 10.210619 11.198247 6.756733 7.996766 24 C 6.292587 9.301296 9.892485 5.598799 7.132429 25 C 4.977813 7.982391 8.955987 4.460845 6.109336 26 C 5.260943 2.372442 3.624015 2.357488 3.010144 27 C 6.418412 3.621645 2.346607 2.648171 3.654678 28 C 7.588211 4.075509 1.343088 4.033246 4.670619 29 C 7.835507 3.614969 2.350925 4.945901 5.142829 30 C 6.922656 2.342237 3.607737 4.796067 4.704437 31 C 5.602343 1.352646 4.066184 3.684650 3.674666 32 H 7.999577 6.912339 6.800752 4.784155 3.123166 33 H 6.771531 3.403968 5.058990 4.300393 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241027 35 H 2.843640 2.286193 6.225282 3.355329 4.111040 36 H 2.447689 7.244716 10.599359 6.036572 6.843710 37 H 4.419062 8.734760 11.356397 6.572821 7.302089 38 H 6.765844 10.809723 12.669207 7.976848 8.806869 39 H 7.118188 9.739841 9.729031 5.785648 7.456813 40 H 4.922029 7.361015 7.944510 3.609874 5.607580 41 H 6.555248 4.510749 2.588713 2.249471 3.771663 42 H 8.869203 4.502709 2.595631 5.990264 6.111780 43 H 7.364431 2.554682 4.507690 5.765478 5.434402 44 H 4.146578 2.310727 6.150211 3.359381 2.072097 45 H 3.494397 3.840672 6.765618 2.719065 2.043569 46 H 4.204354 4.648687 5.471314 2.622578 5.177063 47 H 3.462179 4.386394 6.569947 3.940150 5.954601 48 H 4.608863 3.467874 4.877596 3.358343 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442890 6.431321 0.000000 9 N 9.176967 11.266788 7.627290 0.000000 10 C 1.320828 1.357194 5.736808 9.953874 0.000000 11 C 2.201425 1.321532 5.663413 11.336407 2.085638 12 C 2.431784 3.599852 3.369545 10.035349 3.470243 13 C 3.293504 4.409261 2.965304 10.001555 4.286434 14 C 4.606505 5.891242 2.475555 10.044202 5.724078 15 C 5.734167 6.925581 3.169134 10.357295 6.776943 16 C 4.711402 6.427233 1.304397 8.888104 5.982480 17 C 6.029914 8.036481 2.305430 7.756005 7.345660 18 C 5.242481 7.366270 1.377543 6.858405 6.548467 19 C 8.244464 10.391845 6.482175 1.162487 9.106213 20 C 5.631038 7.867944 2.461142 5.389727 6.855048 21 C 6.548271 8.799760 3.730688 4.829853 7.728830 22 C 7.271392 9.522149 4.875022 3.508347 8.344812 23 C 7.191087 9.402593 5.085690 2.591201 8.171550 24 C 6.364148 8.534049 4.248325 3.508869 7.346158 25 C 5.531543 7.727924 2.867759 4.830973 6.646751 26 C 4.017551 4.363367 4.421440 11.335010 4.647084 27 C 4.389658 4.473329 5.177430 11.500563 4.769572 28 C 5.473564 5.047016 6.526685 12.813687 5.614660 29 C 6.165244 5.500872 7.201884 13.904813 6.287103 30 C 5.906956 5.407466 6.683474 13.777985 6.194145 31 C 4.901890 4.858127 5.358667 12.559367 5.423545 32 H 2.100222 2.150303 6.357773 9.659418 1.081906 33 H 3.230202 2.148954 6.155952 12.279594 3.145742 34 H 3.254511 5.039139 1.905311 8.155650 4.395753 35 H 5.082984 6.123223 3.320565 10.940957 6.138244 36 H 6.899890 8.926143 3.349440 7.712868 8.199926 37 H 6.920498 9.125605 4.072028 5.633698 8.125334 38 H 8.104754 10.336319 5.833599 3.491000 9.146930 39 H 6.620338 8.677978 4.888212 3.492307 7.481834 40 H 5.116020 7.206863 2.520823 5.645304 6.207868 41 H 4.181365 4.545571 4.920044 10.691873 4.576063 42 H 7.112466 6.226169 8.275213 14.906223 7.111652 43 H 6.703869 6.076751 7.445128 14.691533 6.962897 44 H 3.259710 3.955393 4.079930 10.964993 4.116297 45 H 2.521048 4.186135 2.760491 9.208788 3.749577 46 H 5.635028 6.959970 2.985495 9.629232 6.663200 47 H 6.634276 7.914948 3.468625 10.540135 7.738842 48 H 6.076766 6.932287 4.175758 11.318390 6.976617 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380066 1.552338 0.000000 14 C 4.787470 2.541599 1.563881 0.000000 15 C 5.883343 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965564 2.518981 1.503247 2.479215 17 C 7.207020 4.782683 4.811562 3.912246 4.669247 18 C 6.669695 4.379735 4.263789 3.667442 4.342920 19 C 10.375070 8.959014 8.918545 8.913518 9.256425 20 C 7.386593 5.359559 5.275881 4.929713 5.473905 21 C 8.379739 6.405339 6.522708 6.142177 6.763162 22 C 9.259295 7.483791 7.588274 7.339734 7.878724 23 C 9.257287 7.670901 7.619829 7.537240 7.927620 24 C 8.368521 6.824754 6.587705 6.593361 6.867892 25 C 7.390834 5.626491 5.332575 5.231811 5.558157 26 C 3.299847 2.514513 1.523586 2.534755 2.994817 27 C 3.724561 3.582689 2.532715 3.619722 3.661289 28 C 4.385775 4.722855 3.806966 4.766734 4.653835 29 C 4.687432 5.082011 4.350900 5.121835 5.092996 30 C 4.351263 4.392920 3.848365 4.420314 4.634087 31 C 3.660242 3.108411 2.562013 3.123696 3.613550 32 H 3.130640 4.457051 5.211504 6.628398 7.627682 33 H 1.081162 2.855833 3.585867 4.860545 5.904548 34 H 4.398180 2.662018 1.921868 2.469772 3.061716 35 H 4.898871 2.735721 2.167480 1.093485 2.153864 36 H 8.125467 5.740497 5.870845 4.948535 5.668847 37 H 8.625381 6.561815 6.816731 6.309098 7.040289 38 H 10.098906 8.346775 8.551114 8.270983 8.856987 39 H 8.615782 7.279950 6.927920 7.069106 7.210606 40 H 6.837875 5.136485 4.613982 4.607240 4.787254 41 H 4.019454 3.824101 2.724671 3.859932 3.813253 42 H 5.519605 6.130018 5.434766 6.172653 6.057070 43 H 4.996342 5.073721 4.697679 5.095524 5.347248 44 H 2.718732 1.091196 2.188470 2.809997 4.220991 45 H 3.299555 1.091388 2.176343 2.732622 4.175845 46 H 6.069178 4.220269 2.783100 2.168432 1.092506 47 H 6.834502 4.706990 3.511145 2.170116 1.092910 48 H 5.863058 4.236843 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607089 5.695922 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719444 3.025702 2.501347 3.715870 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423367 23 C 6.322708 5.203252 4.267216 1.428714 2.798527 24 C 5.541160 4.942215 3.762450 2.451143 2.423824 25 C 4.158090 3.762403 2.485259 3.716555 1.401822 26 C 3.860721 6.240603 5.749113 10.280740 6.755624 27 C 4.868213 7.229869 6.544557 10.511702 7.359634 28 C 6.122552 8.522671 7.897233 11.845928 8.739210 29 C 6.573673 8.983930 8.545517 12.897396 9.538583 30 C 5.869203 8.214722 7.958899 12.719312 9.088070 31 C 4.527933 6.853052 6.606898 11.479759 7.760380 32 H 6.768709 7.947575 7.061838 8.905596 7.158348 33 H 5.721193 7.616132 7.214112 11.288168 8.079309 34 H 2.422901 4.170342 3.155134 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215254 6.603772 2.939270 37 H 4.825918 2.737540 2.728298 4.581525 2.162658 38 H 6.862916 5.066091 4.646227 2.674004 3.406726 39 H 6.183363 5.881617 4.632053 2.674490 3.407309 40 H 3.779870 4.033603 2.685883 4.591029 2.151809 41 H 4.884955 7.125618 6.264540 9.746006 6.892772 42 H 7.638022 10.050821 9.622081 13.914806 10.608963 43 H 6.515101 8.776842 8.662127 13.614711 9.866075 44 H 3.376570 5.132999 5.001281 9.872367 6.121686 45 H 2.554307 3.921042 3.532117 8.118770 4.475657 46 H 2.763849 4.791635 4.182425 8.565459 5.078066 47 H 2.689322 4.480388 4.393037 9.430280 5.579061 48 H 3.434345 5.703689 5.399192 10.233740 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029832 9.069980 9.021705 7.912370 6.702409 27 C 8.693019 9.599556 9.351460 8.128509 7.044673 28 C 10.075777 10.982448 10.709935 9.465146 8.405918 29 C 10.838887 11.845208 11.698925 10.508781 9.368200 30 C 10.322993 11.429348 11.445988 10.350514 9.120806 31 C 8.969669 10.099943 10.178106 9.135068 7.873479 32 H 7.941591 8.390478 8.112836 7.341160 6.832699 33 H 9.098800 10.063494 10.119946 9.215148 8.157266 34 H 5.100690 5.995080 5.839871 4.722015 3.527786 35 H 6.800796 8.069973 8.397398 7.540829 6.166309 36 H 2.928286 4.248914 5.272152 5.287099 4.290821 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243777 9.035659 8.656318 7.381299 6.398790 42 H 11.916168 12.911435 12.736227 11.525501 10.406924 43 H 11.054656 12.213213 12.312801 11.263168 10.000819 44 H 7.088478 8.245573 8.554954 7.776891 6.541052 45 H 5.419266 6.517910 6.812212 6.091281 4.901702 46 H 6.433154 7.420166 7.299479 6.144441 4.914586 47 H 6.774093 7.930473 8.086525 7.124191 5.812720 48 H 7.825951 8.928225 8.927633 7.816050 6.534582 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616404 5.599603 6.416984 7.179983 7.193833 33 H 3.148729 3.672871 4.081480 4.071355 3.593904 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294801 8.306128 9.593836 10.024555 9.210670 37 H 8.335349 9.139784 10.509590 11.159093 10.518741 38 H 10.049392 10.624543 12.009652 12.843039 12.381071 39 H 8.133816 8.164836 9.447054 10.583143 10.566947 40 H 5.881187 6.106831 7.445601 8.456935 8.301557 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741849 3.991596 4.930179 4.986495 4.051491 45 H 3.459967 4.486532 5.711442 6.135411 5.431572 46 H 3.321370 3.651439 4.732414 5.437935 5.220947 47 H 4.003990 4.723037 5.635122 5.956183 5.402030 48 H 2.662835 3.187477 3.923733 4.232051 3.844456 31 32 33 34 35 31 C 0.000000 32 H 6.461377 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027117 4.973630 0.000000 35 H 2.829543 7.117576 4.765968 3.474297 0.000000 36 H 7.850976 8.752869 8.539036 5.212960 5.205185 37 H 9.141978 8.404758 9.278289 5.630735 6.814896 38 H 11.035593 9.150763 10.906184 7.019711 8.938896 39 H 9.429024 7.387320 9.488429 5.010047 8.078565 40 H 7.113663 6.460608 7.566608 2.739857 5.624313 41 H 3.368901 5.262036 4.237092 3.170741 4.520415 42 H 3.389606 7.959793 4.838324 6.929723 6.060563 43 H 2.135761 7.983185 4.096212 6.552580 4.572747 44 H 2.806691 5.154059 2.676409 3.641912 2.556701 45 H 4.104508 4.599349 3.786176 2.555165 3.024895 46 H 4.246024 7.406215 6.245710 2.639168 3.062188 47 H 4.424282 8.587441 6.821979 3.870534 2.512195 48 H 3.062411 7.870323 5.725523 3.736728 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305441 0.000000 38 H 4.707911 2.456627 0.000000 39 H 6.301670 4.959124 4.305556 0.000000 40 H 4.763501 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801398 10.082414 7.315694 5.415811 42 H 11.087558 12.242219 13.914572 11.558335 9.475497 43 H 9.723628 11.167223 13.133714 11.531808 9.223292 44 H 6.023642 7.103517 9.054885 8.290300 6.096568 45 H 4.826165 5.525918 7.338579 6.660627 4.587245 46 H 5.803042 6.868191 8.444836 6.372264 4.036927 47 H 5.371098 6.958229 8.858623 7.544171 5.157680 48 H 6.700428 8.105702 9.917322 8.081520 5.697104 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477848 5.986485 4.529728 0.000000 45 H 4.562569 7.194422 6.082961 1.772368 0.000000 46 H 3.490515 6.393076 6.056212 4.762101 4.404144 47 H 4.891498 6.870123 5.981906 4.903609 4.822738 48 H 3.550662 5.128926 4.541803 4.411930 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303223 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560676005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000036 0.000011 -0.000018 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1349 734. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 0.000000621 0.000000289 2 9 0.000000383 0.000001064 0.000000642 3 9 -0.000000313 0.000000440 -0.000000076 4 8 -0.000000072 -0.000000044 0.000000016 5 7 0.000000603 -0.000000259 0.000000712 6 7 0.000000478 -0.000000453 -0.000000120 7 7 0.000001334 -0.000000316 0.000000571 8 7 -0.000000067 -0.000000020 -0.000000127 9 7 -0.000000442 -0.000002073 -0.000001128 10 6 0.000000865 -0.000000667 0.000000410 11 6 0.000000639 -0.000000441 0.000000534 12 6 0.000000566 0.000000373 0.000000384 13 6 -0.000000028 0.000000407 0.000000164 14 6 -0.000000169 0.000000605 0.000000120 15 6 -0.000000612 0.000000854 -0.000000066 16 6 -0.000000313 0.000000381 0.000000195 17 6 -0.000000110 0.000000169 0.000000025 18 6 -0.000000130 -0.000000014 -0.000000294 19 6 -0.000000457 -0.000001665 -0.000001024 20 6 -0.000000199 -0.000000532 -0.000000456 21 6 -0.000000118 -0.000000730 -0.000000216 22 6 -0.000000161 -0.000001141 -0.000000523 23 6 -0.000000226 -0.000001390 -0.000000757 24 6 -0.000000428 -0.000001136 -0.000000680 25 6 -0.000000367 -0.000000720 -0.000000634 26 6 -0.000000012 0.000000549 0.000000193 27 6 -0.000000165 0.000000388 0.000000089 28 6 -0.000000216 0.000000662 0.000000067 29 6 -0.000000032 0.000000956 0.000000357 30 6 0.000000108 0.000001121 0.000000619 31 6 0.000000099 0.000000949 0.000000449 32 1 0.000000956 -0.000001048 0.000000235 33 1 0.000000830 0.000000289 0.000000599 34 1 -0.000000103 -0.000000153 -0.000000181 35 1 -0.000000007 0.000000900 0.000000334 36 1 -0.000000061 0.000000171 0.000000038 37 1 0.000000046 -0.000000599 -0.000000178 38 1 -0.000000086 -0.000001273 -0.000000541 39 1 -0.000000590 -0.000001271 -0.000000955 40 1 -0.000000460 -0.000000577 -0.000000558 41 1 -0.000000282 0.000000122 -0.000000130 42 1 -0.000000071 0.000001136 0.000000396 43 1 0.000000250 0.000001414 0.000000723 44 1 0.000000587 0.000000422 0.000000644 45 1 0.000000483 0.000000007 0.000000260 46 1 -0.000000690 0.000000536 -0.000000273 47 1 -0.000000688 0.000001003 -0.000000101 48 1 -0.000000596 0.000000979 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000608 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 0.000000070 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= -6.73D-11 DEPred=-3.31D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-9.49609360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791273D-03 Quartic linear search produced a step of -0.14569. Iteration 1 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 -0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 -0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 -0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 -0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 -0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 -0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 -0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 -0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 -0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 -0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 -0.00000 0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 -0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 -0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 -0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 -0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 -0.00000 -0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 -0.00000 0.00000 0.00000 2.11194 A5 2.25675 0.00000 0.00000 -0.00000 0.00000 2.25675 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 -0.00000 -0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 -0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 -0.00000 -0.00000 -0.00000 1.96622 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 -0.00000 0.00000 0.00000 1.85934 A18 1.92938 0.00000 0.00000 -0.00000 0.00000 1.92938 A19 1.91255 0.00000 -0.00000 0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 -0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 -0.00000 0.00000 0.00000 1.91705 A22 1.92663 -0.00000 0.00000 -0.00000 0.00000 1.92663 A23 1.87230 0.00000 -0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 -0.00000 -0.00000 -0.00000 1.94613 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 -0.00000 0.00000 0.00000 1.88485 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 -0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 -0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 -0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 -0.00000 0.00000 0.00000 1.98256 A40 2.14404 0.00000 -0.00000 0.00000 0.00000 2.14404 A41 2.15629 -0.00000 0.00000 -0.00000 -0.00000 2.15629 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24920 A45 1.98996 0.00000 -0.00000 0.00000 0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 -0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07520 -0.00000 -0.00000 0.00000 -0.00000 2.07520 A51 2.10846 -0.00000 0.00000 -0.00000 0.00000 2.10846 A52 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 -0.00000 -0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 -0.00000 -0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 -0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 -0.00000 0.00000 0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 0.00000 -0.00000 0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 -0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 -0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 -0.00000 -0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 -0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 0.00000 2.06230 A76 2.10108 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.039386D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976736 6.695592 2 9 0 -1.994329 10.815297 2.800163 3 9 0 2.387443 9.359511 -0.035668 4 8 0 1.081010 8.426306 4.480077 5 7 0 1.111715 11.204397 5.090343 6 7 0 2.122933 10.931872 5.939903 7 7 0 2.690415 12.624109 4.552354 8 7 0 -0.489787 7.380846 6.490490 9 7 0 3.765616 4.212183 11.970151 10 6 0 3.042696 11.808009 5.577954 11 6 0 1.467042 12.210296 4.272058 12 6 0 -0.110323 10.433971 5.116352 13 6 0 -0.055209 9.193688 4.184464 14 6 0 -1.352945 8.342989 4.379184 15 6 0 -1.366342 7.119116 3.456256 16 6 0 -1.476124 7.894293 5.808607 17 6 0 -2.183976 7.277359 8.050626 18 6 0 -0.864730 7.031727 7.769223 19 6 0 2.980438 4.692233 11.259923 20 6 0 0.122831 6.437031 8.679355 21 6 0 -0.115397 6.360124 10.059242 22 6 0 0.815466 5.786449 10.908640 23 6 0 2.015153 5.281923 10.387161 24 6 0 2.268638 5.359929 9.011452 25 6 0 1.327982 5.932969 8.170790 26 6 0 0.069232 9.646553 2.735069 27 6 0 1.185633 9.289130 1.978597 28 6 0 1.300309 9.719495 0.666070 29 6 0 0.336656 10.505365 0.054539 30 6 0 -0.781835 10.868905 0.796902 31 6 0 -0.894622 10.438575 2.108517 32 1 0 4.000352 11.863035 6.078340 33 1 0 0.811809 12.606972 3.509019 34 1 0 0.897435 7.979326 5.329613 35 1 0 -2.211480 8.977548 4.142625 36 1 0 -2.733968 7.070026 8.957430 37 1 0 -1.029269 6.766788 10.479638 38 1 0 0.623746 5.733930 11.974885 39 1 0 3.196980 4.969255 8.608647 40 1 0 1.518798 5.987038 7.104850 41 1 0 1.958426 8.674991 2.423766 42 1 0 0.460296 10.822977 -0.974641 43 1 0 -1.568512 11.481844 0.371008 44 1 0 -0.941637 11.084342 4.839504 45 1 0 -0.251101 10.109700 6.148902 46 1 0 -0.485582 6.498866 3.638247 47 1 0 -2.260917 6.517501 3.635824 48 1 0 -1.365825 7.427485 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916607 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441523 3.878637 5.595272 2.844496 0.000000 6 N 5.931770 5.179131 6.184636 3.081324 1.348549 7 N 7.626902 5.318721 5.639090 4.496327 2.190276 8 N 2.553697 5.260951 7.401642 2.757200 4.375473 9 N 9.342769 12.683325 13.135220 9.003729 10.161988 10 C 7.212087 5.837227 6.159322 4.060722 2.081057 11 C 6.590534 4.011681 5.246963 3.809315 1.344501 12 C 4.083913 3.009920 5.825514 2.419678 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874924 2.437470 3.842909 15 C 3.712536 3.806124 5.594980 2.957445 5.049804 16 C 1.734592 4.225107 7.157483 2.930353 4.262582 17 C 1.713029 6.334061 9.519526 4.972829 5.920007 18 C 2.540625 6.346885 8.769922 4.068075 5.337968 19 C 8.183117 11.567530 12.236237 7.969783 9.163194 20 C 3.979654 7.629972 9.466836 4.744392 6.048692 21 C 4.695208 8.721994 10.824404 6.068573 7.047180 22 C 6.069209 9.946439 11.619627 6.954551 7.955784 23 C 6.759191 10.210617 11.198244 6.756730 7.996760 24 C 6.292587 9.301292 9.892479 5.598793 7.132417 25 C 4.977813 7.982388 8.955981 4.460839 6.109327 26 C 5.260948 2.372442 3.624015 2.357488 3.010143 27 C 6.418414 3.621645 2.346607 2.648172 3.654678 28 C 7.588212 4.075509 1.343088 4.033247 4.670620 29 C 7.835509 3.614970 2.350925 4.945901 5.142829 30 C 6.922660 2.342237 3.607737 4.796067 4.704436 31 C 5.602349 1.352646 4.066185 3.684650 3.674664 32 H 7.999596 6.912337 6.800750 4.784152 3.123167 33 H 6.771549 3.403966 5.058995 4.300395 2.134888 34 H 4.096397 4.775264 5.736835 0.977345 3.241026 35 H 2.843643 2.286193 6.225281 3.355329 4.111040 36 H 2.447689 7.244726 10.599358 6.036575 6.843731 37 H 4.419062 8.734763 11.356398 6.572823 7.302101 38 H 6.765844 10.809723 12.669208 7.976849 8.806874 39 H 7.118188 9.739835 9.729022 5.785639 7.456795 40 H 4.922030 7.361010 7.944502 3.609864 5.607566 41 H 6.555249 4.510749 2.588713 2.249471 3.771664 42 H 8.869205 4.502709 2.595631 5.990265 6.111781 43 H 7.364437 2.554682 4.507690 5.765478 5.434401 44 H 4.146597 2.310726 6.150212 3.359382 2.072097 45 H 3.494418 3.840672 6.765619 2.719064 2.043569 46 H 4.204344 4.648686 5.471308 2.622577 5.177061 47 H 3.462164 4.386394 6.569941 3.940150 5.954601 48 H 4.608856 3.467873 4.877590 3.358343 5.253441 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442886 6.431319 0.000000 9 N 9.176956 11.266776 7.627290 0.000000 10 C 1.320828 1.357194 5.736805 9.953862 0.000000 11 C 2.201424 1.321532 5.663410 11.336397 2.085638 12 C 2.431784 3.599852 3.369543 10.035342 3.470243 13 C 3.293502 4.409261 2.965301 10.001551 4.286433 14 C 4.606505 5.891242 2.475555 10.044202 5.724078 15 C 5.734165 6.925579 3.169137 10.357299 6.776941 16 C 4.711405 6.427237 1.304398 8.888104 5.982484 17 C 6.029932 8.036500 2.305430 7.756005 7.345679 18 C 5.242487 7.366277 1.377543 6.858405 6.548474 19 C 8.244454 10.391835 6.482175 1.162487 9.106202 20 C 5.631039 7.867945 2.461142 5.389727 6.855050 21 C 6.548279 8.799767 3.730688 4.829853 7.728838 22 C 7.271396 9.522153 4.875022 3.508347 8.344816 23 C 7.191081 9.402586 5.085690 2.591201 8.171542 24 C 6.364133 8.534035 4.248325 3.508869 7.346142 25 C 5.531531 7.727914 2.867759 4.830973 6.646739 26 C 4.017548 4.363366 4.421438 11.335006 4.647082 27 C 4.389655 4.473329 5.177428 11.500558 4.769570 28 C 5.473562 5.047016 6.526683 12.813682 5.614659 29 C 6.165241 5.500872 7.201882 13.904809 6.287101 30 C 5.906953 5.407465 6.683472 13.777980 6.194143 31 C 4.901887 4.858126 5.358665 12.559363 5.423543 32 H 2.100222 2.150303 6.357770 9.659403 1.081906 33 H 3.230202 2.148954 6.155950 12.279585 3.145742 34 H 3.254508 5.039138 1.905308 8.155646 4.395751 35 H 5.082984 6.123223 3.320565 10.940957 6.138244 36 H 6.899914 8.926167 3.349440 7.712869 8.199950 37 H 6.920513 9.125620 4.072027 5.633698 8.125350 38 H 8.104762 10.336326 5.833599 3.491000 9.146938 39 H 6.620315 8.677955 4.888212 3.492307 7.481808 40 H 5.116001 7.206846 2.520824 5.645303 6.207848 41 H 4.181363 4.545572 4.920041 10.691868 4.576062 42 H 7.112464 6.226170 8.275210 14.906219 7.111651 43 H 6.703867 6.076750 7.445126 14.691528 6.962895 44 H 3.259710 3.955393 4.079927 10.964986 4.116298 45 H 2.521048 4.186136 2.760488 9.208781 3.749578 46 H 5.635026 6.959968 2.985498 9.629237 6.663198 47 H 6.634275 7.914947 3.468629 10.540142 7.738841 48 H 6.076763 6.932285 4.175760 11.318394 6.976614 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380066 1.552338 0.000000 14 C 4.787470 2.541600 1.563881 0.000000 15 C 5.883342 3.914302 2.559922 1.532918 0.000000 16 C 5.445282 2.965568 2.518982 1.503247 2.479215 17 C 7.207037 4.782698 4.811567 3.912246 4.669240 18 C 6.669701 4.379739 4.263790 3.667442 4.342918 19 C 10.375062 8.959008 8.918541 8.913518 9.256429 20 C 7.386594 5.359560 5.275880 4.929712 5.473905 21 C 8.379745 6.405342 6.522709 6.142177 6.763161 22 C 9.259297 7.483792 7.588274 7.339734 7.878725 23 C 9.257281 7.670897 7.619826 7.537240 7.927624 24 C 8.368509 6.824746 6.587700 6.593361 6.867898 25 C 7.390825 5.626485 5.332571 5.231811 5.558161 26 C 3.299847 2.514513 1.523586 2.534754 2.994815 27 C 3.724562 3.582690 2.532715 3.619720 3.661285 28 C 4.385777 4.722856 3.806967 4.766733 4.653830 29 C 4.687433 5.082012 4.350900 5.121834 5.092992 30 C 4.351263 4.392920 3.848365 4.420313 4.634083 31 C 3.660241 3.108411 2.562013 3.123695 3.613547 32 H 3.130640 4.457051 5.211503 6.628397 7.627680 33 H 1.081162 2.855833 3.585869 4.860545 5.904548 34 H 4.398180 2.662018 1.921868 2.469773 3.061718 35 H 4.898871 2.735721 2.167480 1.093485 2.153864 36 H 8.125489 5.740515 5.870851 4.948535 5.668838 37 H 8.625393 6.561823 6.816733 6.309097 7.040287 38 H 10.098911 8.346778 8.551115 8.270983 8.856987 39 H 8.615763 7.279938 6.927913 7.069106 7.210613 40 H 6.837861 5.136475 4.613975 4.607241 4.787261 41 H 4.019456 3.824102 2.724671 3.859930 3.813248 42 H 5.519606 6.130019 5.434767 6.172651 6.057065 43 H 4.996341 5.073721 4.697679 5.095523 5.347245 44 H 2.718732 1.091196 2.188470 2.809998 4.220991 45 H 3.299555 1.091388 2.176343 2.732623 4.175846 46 H 6.069176 4.220269 2.783099 2.168432 1.092506 47 H 6.834501 4.706990 3.511144 2.170116 1.092910 48 H 5.863056 4.236842 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607089 5.695922 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719444 3.025703 2.501347 3.715869 1.402410 22 C 5.975344 4.403148 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541161 4.942215 3.762451 2.451143 2.423824 25 C 4.158091 3.762403 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749113 10.280736 6.755623 27 C 4.868213 7.229870 6.544555 10.511698 7.359631 28 C 6.122551 8.522672 7.897232 11.845924 8.739208 29 C 6.573673 8.983931 8.545516 12.897392 9.538581 30 C 5.869203 8.214726 7.958899 12.719308 9.088069 31 C 4.527934 6.853056 6.606898 11.479755 7.760379 32 H 6.768712 7.947594 7.061844 8.905584 7.158350 33 H 5.721197 7.616148 7.214117 11.288160 8.079310 34 H 2.422902 4.170343 3.155133 7.093127 3.768216 35 H 2.118887 4.261909 4.330377 9.796727 5.699575 36 H 3.489509 1.080635 2.215255 6.603772 2.939271 37 H 4.825917 2.737541 2.728298 4.581524 2.162658 38 H 6.862915 5.066091 4.646227 2.674004 3.406726 39 H 6.183363 5.881617 4.632053 2.674490 3.407309 40 H 3.779871 4.033603 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264538 9.746001 6.892769 42 H 7.638021 10.050822 9.622081 13.914801 10.608961 43 H 6.515101 8.776846 8.662127 13.614707 9.866074 44 H 3.376574 5.133014 5.001285 9.872361 6.121687 45 H 2.554312 3.921061 3.532124 8.118764 4.475659 46 H 2.763848 4.791626 4.182423 8.565463 5.078066 47 H 2.689320 4.480378 4.393036 9.430286 5.579063 48 H 3.434345 5.703683 5.399191 10.233744 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029832 9.069979 9.021702 7.912364 6.702404 27 C 8.693019 9.599555 9.351457 8.128504 7.044667 28 C 10.075776 10.982447 10.709932 9.465140 8.405913 29 C 10.838887 11.845207 11.698922 10.508775 9.368195 30 C 10.322993 11.429347 11.445985 10.350509 9.120802 31 C 8.969670 10.099943 10.178103 9.135063 7.873475 32 H 7.941599 8.390482 8.112828 7.341142 6.832686 33 H 9.098805 10.063496 10.119941 9.215137 8.157259 34 H 5.100689 5.995078 5.839868 4.722009 3.527780 35 H 6.800796 8.069973 8.397398 7.540829 6.166309 36 H 2.928288 4.248915 5.272153 5.287099 4.290821 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243776 9.035658 8.656314 7.381292 6.398784 42 H 11.916168 12.911434 12.736224 11.525496 10.406919 43 H 11.054657 12.213213 12.312798 11.263163 10.000815 44 H 7.088482 8.245574 8.554949 7.776883 6.541046 45 H 5.419271 6.517912 6.812207 6.091273 4.901696 46 H 6.433153 7.420166 7.299483 6.144447 4.914590 47 H 6.774092 7.930474 8.086530 7.124200 5.812727 48 H 7.825951 8.928226 8.927635 7.816054 6.534586 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616401 5.599601 6.416982 7.179981 7.193831 33 H 3.148730 3.672874 4.081484 4.071358 3.593905 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039861 4.996958 5.053680 4.100608 36 H 7.294806 8.306130 9.593838 10.024558 9.210674 37 H 8.335352 9.139786 10.509592 11.159095 10.518743 38 H 10.049392 10.624544 12.009652 12.843039 12.381071 39 H 8.133809 8.164827 9.447045 10.583135 10.566939 40 H 5.881180 6.106822 7.445593 8.456928 8.301551 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741849 3.991597 4.930180 4.986496 4.051491 45 H 3.459967 4.486533 5.711442 6.135411 5.431572 46 H 3.321368 3.651434 4.732409 5.437930 5.220944 47 H 4.003988 4.723033 5.635117 5.956178 5.402026 48 H 2.662832 3.187473 3.923727 4.232046 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461374 0.000000 33 H 3.094392 4.161930 0.000000 34 H 4.431121 5.027115 4.973631 0.000000 35 H 2.829543 7.117576 4.765968 3.474298 0.000000 36 H 7.850982 8.752895 8.539057 5.212962 5.205187 37 H 9.141981 8.404775 9.278300 5.630736 6.814896 38 H 11.035594 9.150772 10.906189 7.019711 8.938895 39 H 9.429017 7.387291 9.488413 5.010040 8.078565 40 H 7.113657 6.460587 7.566595 2.739848 5.624313 41 H 3.368901 5.262034 4.237096 3.170741 4.520414 42 H 3.389606 7.959791 4.838327 6.929723 6.060562 43 H 2.135761 7.983183 4.096212 6.552580 4.572746 44 H 2.806691 5.154060 2.676409 3.641911 2.556701 45 H 4.104508 4.599350 3.786176 2.555164 3.024897 46 H 4.246022 7.406212 6.245710 2.639170 3.062187 47 H 4.424280 8.587440 6.821979 3.870536 2.512196 48 H 3.062408 7.870320 5.725521 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305444 0.000000 38 H 4.707912 2.456627 0.000000 39 H 6.301670 4.959124 4.305556 0.000000 40 H 4.763500 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801399 10.082414 7.315685 5.415802 42 H 11.087560 12.242221 13.914573 11.558327 9.475490 43 H 9.723634 11.167226 13.133715 11.531801 9.223286 44 H 6.023661 7.103524 9.054887 8.290288 6.096560 45 H 4.826187 5.525928 7.338583 6.660615 4.587235 46 H 5.803031 6.868187 8.444836 6.372272 4.036934 47 H 5.371085 6.958225 8.858623 7.544182 5.157691 48 H 6.700420 8.105699 9.917322 8.081526 5.697109 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477848 5.986486 4.529728 0.000000 45 H 4.562569 7.194422 6.082961 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762100 4.404145 47 H 4.891493 6.870117 5.981902 4.903610 4.822740 48 H 3.550658 5.128920 4.541799 4.411930 4.736223 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303220 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560111223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000005 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2788 366. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 0.000000612 0.000000184 2 9 0.000000310 0.000001082 0.000000643 3 9 -0.000000355 0.000000473 -0.000000057 4 8 -0.000000092 0.000000009 -0.000000089 5 7 0.000000762 0.000000079 0.000000355 6 7 0.000000685 -0.000000564 0.000000351 7 7 0.000000826 -0.000000419 0.000000408 8 7 -0.000000285 -0.000000030 -0.000000099 9 7 -0.000000454 -0.000002059 -0.000001136 10 6 0.000000848 -0.000000821 0.000000433 11 6 0.000000826 -0.000000132 0.000000449 12 6 0.000000419 0.000000101 0.000000376 13 6 -0.000000001 0.000000360 0.000000091 14 6 -0.000000125 0.000000670 0.000000169 15 6 -0.000000580 0.000000753 -0.000000096 16 6 -0.000000095 0.000000371 0.000000033 17 6 0.000000059 0.000000248 0.000000094 18 6 -0.000000113 -0.000000183 -0.000000124 19 6 -0.000000290 -0.000001799 -0.000000867 20 6 -0.000000226 -0.000000493 -0.000000349 21 6 -0.000000115 -0.000000818 -0.000000428 22 6 -0.000000232 -0.000001039 -0.000000532 23 6 -0.000000364 -0.000001305 -0.000000811 24 6 -0.000000462 -0.000001152 -0.000000855 25 6 -0.000000396 -0.000000615 -0.000000520 26 6 0.000000021 0.000000545 0.000000229 27 6 -0.000000189 0.000000411 0.000000059 28 6 -0.000000162 0.000000592 0.000000144 29 6 -0.000000053 0.000000984 0.000000350 30 6 0.000000118 0.000001137 0.000000520 31 6 0.000000176 0.000000931 0.000000513 32 1 0.000000948 -0.000001052 0.000000232 33 1 0.000000893 0.000000215 0.000000730 34 1 -0.000000154 -0.000000101 -0.000000174 35 1 -0.000000003 0.000000910 0.000000376 36 1 -0.000000015 0.000000199 0.000000072 37 1 0.000000059 -0.000000566 -0.000000173 38 1 -0.000000045 -0.000001259 -0.000000519 39 1 -0.000000581 -0.000001316 -0.000000938 40 1 -0.000000484 -0.000000623 -0.000000579 41 1 -0.000000269 0.000000134 -0.000000149 42 1 -0.000000067 0.000001134 0.000000401 43 1 0.000000241 0.000001414 0.000000726 44 1 0.000000636 0.000000481 0.000000611 45 1 0.000000473 -0.000000043 0.000000347 46 1 -0.000000728 0.000000552 -0.000000296 47 1 -0.000000712 0.000000998 -0.000000088 48 1 -0.000000607 0.000000993 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000031 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= 2.91D-11 DEPred=-6.04D-12 R=-4.82D+00 Trust test=-4.82D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.87814979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.180616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976753 6.695599 2 9 0 -1.994332 10.815297 2.800160 3 9 0 2.387437 9.359505 -0.035673 4 8 0 1.081008 8.426308 4.480075 5 7 0 1.111718 11.204393 5.090344 6 7 0 2.122923 10.931873 5.939922 7 7 0 2.690434 12.624087 4.552357 8 7 0 -0.489789 7.380846 6.490490 9 7 0 3.765620 4.212185 11.970147 10 6 0 3.042696 11.807999 5.577973 11 6 0 1.467063 12.210278 4.272050 12 6 0 -0.110325 10.433973 5.116348 13 6 0 -0.055212 9.193690 4.184461 14 6 0 -1.352947 8.342990 4.379184 15 6 0 -1.366347 7.119117 3.456258 16 6 0 -1.476125 7.894297 5.808608 17 6 0 -2.183972 7.277377 8.050632 18 6 0 -0.864729 7.031733 7.769226 19 6 0 2.980442 4.692235 11.259921 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115410 6.360093 10.059238 22 6 0 0.815454 5.786418 10.908635 23 6 0 2.015156 5.281925 10.387159 24 6 0 2.268655 5.359964 9.011455 25 6 0 1.327998 5.933005 8.170794 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978593 28 6 0 1.300304 9.719491 0.666066 29 6 0 0.336651 10.505361 0.054534 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894626 10.438574 2.108513 32 1 0 4.000346 11.863026 6.078372 33 1 0 0.811843 12.606947 3.508996 34 1 0 0.897434 7.979328 5.329611 35 1 0 -2.211483 8.977550 4.142627 36 1 0 -2.733962 7.070055 8.957440 37 1 0 -1.029295 6.766729 10.479633 38 1 0 0.623722 5.733872 11.974876 39 1 0 3.197009 4.969316 8.608652 40 1 0 1.518825 5.987099 7.104857 41 1 0 1.958421 8.674988 2.423762 42 1 0 0.460289 10.822971 -0.974646 43 1 0 -1.568517 11.481842 0.371004 44 1 0 -0.941634 11.084348 4.839496 45 1 0 -0.251108 10.109704 6.148897 46 1 0 -0.485587 6.498866 3.638247 47 1 0 -2.260923 6.517502 3.635829 48 1 0 -1.365834 7.427484 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441511 3.878645 5.595276 2.844490 0.000000 6 N 5.931749 5.179139 6.184661 3.081330 1.348549 7 N 7.626891 5.318736 5.639088 4.496312 2.190275 8 N 2.553697 5.260954 7.401643 2.757202 4.375470 9 N 9.342770 12.683328 13.135220 9.003731 10.161981 10 C 7.212068 5.837239 6.159343 4.060718 2.081057 11 C 6.590528 4.011694 5.246948 3.809297 1.344500 12 C 4.083905 3.009920 5.825514 2.419677 1.444857 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002831 5.874925 2.437470 3.842909 15 C 3.712540 3.806123 5.594981 2.957448 5.049804 16 C 1.734592 4.225108 7.157483 2.930353 4.262577 17 C 1.713029 6.334059 9.519525 4.972828 5.919994 18 C 2.540625 6.346887 8.769922 4.068076 5.337961 19 C 8.183118 11.567533 12.236237 7.969784 9.163187 20 C 3.979654 7.629975 9.466836 4.744394 6.048686 21 C 4.695207 8.722007 10.824414 6.068585 7.047197 22 C 6.069208 9.946451 11.619636 6.954561 7.955799 23 C 6.759192 10.210619 11.198244 6.756731 7.996753 24 C 6.292589 9.301285 9.892469 5.598783 7.132388 25 C 4.977815 7.982379 8.955971 4.460827 6.109295 26 C 5.260945 2.372442 3.624015 2.357488 3.010148 27 C 6.418413 3.621645 2.346607 2.648172 3.654682 28 C 7.588211 4.075509 1.343088 4.033246 4.670625 29 C 7.835508 3.614969 2.350925 4.945901 5.142836 30 C 6.922659 2.342237 3.607737 4.796067 4.704444 31 C 5.602347 1.352646 4.066185 3.684650 3.674671 32 H 7.999572 6.912350 6.800782 4.784153 3.123167 33 H 6.771550 3.403980 5.058957 4.300370 2.134888 34 H 4.096395 4.775264 5.736834 0.977344 3.241020 35 H 2.843640 2.286195 6.225283 3.355329 4.111041 36 H 2.447688 7.244721 10.599358 6.036573 6.843715 37 H 4.419060 8.734787 11.356416 6.572844 7.302139 38 H 6.765842 10.809741 12.669222 7.976865 8.806901 39 H 7.118191 9.739820 9.729004 5.785621 7.456750 40 H 4.922034 7.360991 7.944481 3.609835 5.607509 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111788 43 H 7.364436 2.554682 4.507690 5.765478 5.434410 44 H 4.146595 2.310726 6.150208 3.359381 2.072098 45 H 3.494403 3.840668 6.765620 2.719066 2.043568 46 H 4.204349 4.648686 5.471308 2.622580 5.177060 47 H 3.462171 4.386394 6.569943 3.940152 5.954600 48 H 4.608858 3.467872 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442879 6.431310 0.000000 9 N 9.176943 11.266753 7.627291 0.000000 10 C 1.320828 1.357194 5.736795 9.953838 0.000000 11 C 2.201424 1.321532 5.663405 11.336383 2.085638 12 C 2.431784 3.599852 3.369547 10.035346 3.470243 13 C 3.293508 4.409257 2.965304 10.001553 4.286435 14 C 4.606505 5.891240 2.475556 10.044203 5.724077 15 C 5.734169 6.925576 3.169135 10.357300 6.776943 16 C 4.711396 6.427230 1.304398 8.888105 5.982474 17 C 6.029907 8.036484 2.305430 7.756007 7.345654 18 C 5.242471 7.366263 1.377543 6.858406 6.548455 19 C 8.244441 10.391813 6.482176 1.162487 9.106179 20 C 5.631024 7.867929 2.461142 5.389728 6.855030 21 C 6.548288 8.799779 3.730692 4.829853 7.728845 22 C 7.271402 9.522160 4.875025 3.508347 8.344818 23 C 7.191067 9.402566 5.085690 2.591201 8.171520 24 C 6.364096 8.533986 4.248322 3.508869 7.346093 25 C 5.531490 7.727865 2.867755 4.830974 6.646688 26 C 4.017563 4.363369 4.421440 11.335008 4.647095 27 C 4.389676 4.473327 5.177429 11.500559 4.769586 28 C 5.473584 5.047019 6.526684 12.813683 5.614680 29 C 6.165263 5.500882 7.201883 13.904810 6.287124 30 C 5.906971 5.407479 6.683474 13.777982 6.194163 31 C 4.901901 4.858137 5.358667 12.559365 5.423558 32 H 2.100222 2.150303 6.357758 9.659373 1.081906 33 H 3.230202 2.148954 6.155947 12.279573 3.145742 34 H 3.254508 5.039122 1.905310 8.155648 4.395743 35 H 5.082983 6.123226 3.320565 10.940957 6.138245 36 H 6.899883 8.926147 3.349440 7.712872 8.199920 37 H 6.920540 9.125657 4.072035 5.633697 8.125379 38 H 8.104782 10.336350 5.833603 3.491000 9.146956 39 H 6.620262 8.677884 4.888207 3.492308 7.481739 40 H 5.115936 7.206770 2.520815 5.645304 6.207772 41 H 4.181383 4.545562 4.920042 10.691869 4.576074 42 H 7.112486 6.226181 8.275212 14.906220 7.111675 43 H 6.703883 6.076768 7.445128 14.691531 6.962916 44 H 3.259707 3.955396 4.079935 10.964993 4.116297 45 H 2.521042 4.186136 2.760492 9.208789 3.749574 46 H 5.635031 6.959960 2.985497 9.629239 6.663198 47 H 6.634276 7.914944 3.468626 10.540141 7.738841 48 H 6.076772 6.932285 4.175760 11.318395 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380059 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883336 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207028 4.782692 4.811565 3.912246 4.669243 18 C 6.669694 4.379740 4.263791 3.667442 4.342919 19 C 10.375048 8.959011 8.918544 8.913518 9.256429 20 C 7.386585 5.359562 5.275882 4.929713 5.473906 21 C 8.379764 6.405364 6.522722 6.142181 6.763158 22 C 9.259311 7.483811 7.588286 7.339738 7.878722 23 C 9.257270 7.670901 7.619829 7.537241 7.927624 24 C 8.368471 6.824732 6.587692 6.593359 6.867902 25 C 7.390786 5.626468 5.332560 5.231807 5.558166 26 C 3.299842 2.514513 1.523586 2.534754 2.994816 27 C 3.724549 3.582690 2.532715 3.619721 3.661286 28 C 4.385766 4.722856 3.806966 4.766733 4.653831 29 C 4.687431 5.082012 4.350900 5.121835 5.092993 30 C 4.351268 4.392920 3.848364 4.420314 4.634084 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211507 6.628396 7.627683 33 H 1.081162 2.855834 3.585856 4.860542 5.904538 34 H 4.398164 2.662018 1.921868 2.469772 3.061718 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125478 5.740506 5.870848 4.948534 5.668843 37 H 8.625435 6.561861 6.816756 6.309106 7.040282 38 H 10.098940 8.346807 8.551132 8.270989 8.856982 39 H 8.615705 7.279913 6.927896 7.069100 7.210619 40 H 6.837795 5.136438 4.613950 4.607233 4.787271 41 H 4.019437 3.824102 2.724671 3.859930 3.813249 42 H 5.519604 6.130019 5.434766 6.172652 6.057066 43 H 4.996351 5.073721 4.697679 5.095525 5.347245 44 H 2.718737 1.091196 2.188471 2.810002 4.220994 45 H 3.299557 1.091388 2.176342 2.732619 4.175844 46 H 6.069166 4.220269 2.783100 2.168432 1.092506 47 H 6.834497 4.706990 3.511145 2.170116 1.092910 48 H 5.863052 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402411 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267217 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511699 7.359632 28 C 6.122551 8.522671 7.897233 11.845925 8.739209 29 C 6.573673 8.983931 8.545517 12.897393 9.538582 30 C 5.869204 8.214725 7.958900 12.719309 9.088071 31 C 4.527934 6.853055 6.606899 11.479757 7.760381 32 H 6.768701 7.947564 7.061821 8.905554 7.158325 33 H 5.721196 7.616147 7.214115 11.288150 8.079306 34 H 2.422901 4.170342 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603776 2.939272 37 H 4.825923 2.737532 2.728299 4.581524 2.162659 38 H 6.862919 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407309 40 H 3.779867 4.033610 2.685885 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050822 9.622082 13.914802 10.608962 43 H 6.515102 8.776845 8.662129 13.614709 9.866076 44 H 3.376579 5.133014 5.001292 9.872368 6.121694 45 H 2.554308 3.921051 3.532123 8.118771 4.475662 46 H 2.763849 4.791631 4.182425 8.565464 5.078068 47 H 2.689320 4.480382 4.393036 9.430285 5.579062 48 H 3.434345 5.703686 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029845 9.069990 9.021703 7.912356 6.702394 27 C 8.693030 9.599565 9.351458 8.128494 7.044657 28 C 10.075787 10.982457 10.709932 9.465131 8.405903 29 C 10.838898 11.845218 11.698923 10.508767 9.368185 30 C 10.323006 11.429358 11.445987 10.350501 9.120793 31 C 8.969683 10.099954 10.178105 9.135055 7.873466 32 H 7.941600 8.390479 8.112799 7.341086 6.832630 33 H 9.098828 10.063513 10.119933 9.215103 8.157223 34 H 5.100701 5.995088 5.839870 4.722001 3.527768 35 H 6.800801 8.069977 8.397398 7.540825 6.166305 36 H 2.928279 4.248911 5.272156 5.287107 4.290829 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243787 9.035667 8.656315 7.381282 6.398773 42 H 11.916179 12.911444 12.736225 11.525487 10.406910 43 H 11.054670 12.213224 12.312800 11.263156 10.000807 44 H 7.088508 8.245597 8.554957 7.776874 6.541034 45 H 5.419296 6.517934 6.812214 6.091262 4.901679 46 H 6.433150 7.420163 7.299484 6.144453 4.914598 47 H 6.774082 7.930466 8.086529 7.124207 5.812736 48 H 7.825949 8.928224 8.927636 7.816058 6.534590 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616418 5.599623 6.417011 7.180010 7.193855 33 H 3.148712 3.672842 4.081451 4.071336 3.593897 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294803 8.306128 9.593836 10.024556 9.210672 37 H 8.335374 9.139806 10.509611 11.159116 10.518765 38 H 10.049409 10.624559 12.009667 12.843055 12.381088 39 H 8.133792 8.164809 9.447028 10.583118 10.566923 40 H 5.881157 6.106800 7.445572 8.456908 8.301531 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321368 3.651434 4.732409 5.437930 5.220944 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187475 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461393 0.000000 33 H 3.094387 4.161931 0.000000 34 H 4.431121 5.027108 4.973613 0.000000 35 H 2.829545 7.117577 4.765974 3.474297 0.000000 36 H 7.850979 8.752857 8.539055 5.212960 5.205184 37 H 9.142003 8.404798 9.278347 5.630755 6.814906 38 H 11.035611 9.150785 10.906222 7.019725 8.938901 39 H 9.429001 7.387213 9.488357 5.010023 8.078558 40 H 7.113637 6.460506 7.566534 2.739819 5.624305 41 H 3.368901 5.262055 4.237060 3.170741 4.520414 42 H 3.389606 7.959823 4.838306 6.929723 6.060564 43 H 2.135761 7.983207 4.096214 6.552580 4.572748 44 H 2.806689 5.154058 2.676419 3.641913 2.556705 45 H 4.104506 4.599345 3.786181 2.555167 3.024890 46 H 4.246021 7.406215 6.245693 2.639171 3.062187 47 H 4.424281 8.587440 6.821973 3.870536 2.512196 48 H 3.062408 7.870330 5.725510 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305421 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301680 4.959124 4.305557 0.000000 40 H 4.763513 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801418 10.082429 7.315666 5.415778 42 H 11.087559 12.242242 13.914588 11.558310 9.475471 43 H 9.723632 11.167248 13.133732 11.531786 9.223268 44 H 6.023658 7.103568 9.054921 8.290267 6.096530 45 H 4.826173 5.525969 7.338614 6.660593 4.587199 46 H 5.803039 6.868182 8.444831 6.372281 4.036949 47 H 5.371092 6.958209 8.858610 7.544194 5.157711 48 H 6.700424 8.105697 9.917319 8.081531 5.697117 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762103 4.404145 47 H 4.891495 6.870120 5.981904 4.903613 4.822736 48 H 3.550660 5.128922 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563118003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000028 -0.000002 0.000007 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2854 2395. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 0.000000598 0.000000298 2 9 0.000000313 0.000001083 0.000000673 3 9 -0.000000380 0.000000464 -0.000000032 4 8 -0.000000121 -0.000000017 -0.000000174 5 7 0.000000555 -0.000000222 0.000000393 6 7 0.000000691 -0.000000549 0.000000336 7 7 0.000000911 -0.000000477 0.000000495 8 7 -0.000000093 -0.000000033 -0.000000029 9 7 -0.000000493 -0.000002035 -0.000001181 10 6 0.000000854 -0.000000684 0.000000190 11 6 0.000001001 0.000000002 0.000000634 12 6 0.000000487 0.000000180 0.000000352 13 6 0.000000121 0.000000261 0.000000288 14 6 -0.000000152 0.000000525 0.000000070 15 6 -0.000000581 0.000000838 -0.000000086 16 6 -0.000000111 0.000000506 0.000000129 17 6 -0.000000070 0.000000213 -0.000000004 18 6 -0.000000216 -0.000000045 -0.000000241 19 6 -0.000000257 -0.000001824 -0.000000839 20 6 -0.000000207 -0.000000527 -0.000000379 21 6 -0.000000090 -0.000000712 -0.000000318 22 6 -0.000000133 -0.000001116 -0.000000521 23 6 -0.000000434 -0.000001267 -0.000000812 24 6 -0.000000461 -0.000001126 -0.000000822 25 6 -0.000000350 -0.000000781 -0.000000573 26 6 -0.000000047 0.000000565 0.000000275 27 6 -0.000000046 0.000000376 -0.000000031 28 6 -0.000000206 0.000000661 0.000000044 29 6 -0.000000045 0.000000966 0.000000409 30 6 0.000000190 0.000001114 0.000000515 31 6 0.000000052 0.000000991 0.000000379 32 1 0.000000910 -0.000001067 0.000000221 33 1 0.000000838 0.000000227 0.000000699 34 1 -0.000000210 -0.000000119 -0.000000125 35 1 -0.000000029 0.000000948 0.000000328 36 1 -0.000000006 0.000000140 0.000000023 37 1 0.000000060 -0.000000551 -0.000000177 38 1 -0.000000038 -0.000001250 -0.000000532 39 1 -0.000000596 -0.000001324 -0.000000923 40 1 -0.000000500 -0.000000613 -0.000000576 41 1 -0.000000273 0.000000119 -0.000000114 42 1 -0.000000067 0.000001122 0.000000425 43 1 0.000000249 0.000001404 0.000000748 44 1 0.000000555 0.000000453 0.000000590 45 1 0.000000472 0.000000038 0.000000369 46 1 -0.000000685 0.000000539 -0.000000271 47 1 -0.000000707 0.000001002 -0.000000089 48 1 -0.000000597 0.000001000 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000028 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= -9.09D-13 DEPred=-1.18D-11 R= 7.70D-02 Trust test= 7.70D-02 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-7.82245055D-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= 1.87791269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 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2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 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0.01503 D103 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.374571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976746 6.695595 2 9 0 -1.994332 10.815297 2.800161 3 9 0 2.387440 9.359509 -0.035671 4 8 0 1.081009 8.426307 4.480075 5 7 0 1.111716 11.204394 5.090345 6 7 0 2.122926 10.931872 5.939916 7 7 0 2.690426 12.624094 4.552357 8 7 0 -0.489788 7.380846 6.490490 9 7 0 3.765619 4.212185 11.970149 10 6 0 3.042695 11.808001 5.577967 11 6 0 1.467054 12.210285 4.272054 12 6 0 -0.110325 10.433971 5.116350 13 6 0 -0.055211 9.193689 4.184461 14 6 0 -1.352946 8.342989 4.379184 15 6 0 -1.366345 7.119116 3.456257 16 6 0 -1.476124 7.894295 5.808607 17 6 0 -2.183973 7.277370 8.050630 18 6 0 -0.864729 7.031731 7.769225 19 6 0 2.980440 4.692235 11.259922 20 6 0 0.122832 6.437033 8.679355 21 6 0 -0.115404 6.360108 10.059240 22 6 0 0.815460 5.786433 10.908637 23 6 0 2.015155 5.281925 10.387160 24 6 0 2.268647 5.359948 9.011454 25 6 0 1.327991 5.932989 8.170792 26 6 0 0.069229 9.646552 2.735067 27 6 0 1.185630 9.289129 1.978594 28 6 0 1.300306 9.719494 0.666067 29 6 0 0.336653 10.505364 0.054536 30 6 0 -0.781838 10.868904 0.796899 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000348 11.863028 6.078361 33 1 0 0.811830 12.606956 3.509006 34 1 0 0.897434 7.979327 5.329611 35 1 0 -2.211482 8.977549 4.142626 36 1 0 -2.733964 7.070044 8.957436 37 1 0 -1.029283 6.766756 10.479635 38 1 0 0.623734 5.733900 11.974880 39 1 0 3.196996 4.969288 8.608650 40 1 0 1.518813 5.987071 7.104854 41 1 0 1.958423 8.674990 2.423763 42 1 0 0.460292 10.822975 -0.974644 43 1 0 -1.568515 11.481844 0.371005 44 1 0 -0.941635 11.084345 4.839499 45 1 0 -0.251106 10.109701 6.148899 46 1 0 -0.485584 6.498866 3.638246 47 1 0 -2.260920 6.517500 3.635827 48 1 0 -1.365831 7.427484 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441514 3.878643 5.595275 2.844493 0.000000 6 N 5.931756 5.179137 6.184652 3.081328 1.348549 7 N 7.626894 5.318731 5.639089 4.496317 2.190276 8 N 2.553697 5.260953 7.401643 2.757201 4.375470 9 N 9.342770 12.683327 13.135222 9.003731 10.161983 10 C 7.212074 5.837235 6.159335 4.060719 2.081057 11 C 6.590530 4.011690 5.246954 3.809303 1.344500 12 C 4.083907 3.009920 5.825514 2.419678 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002831 5.874925 2.437470 3.842909 15 C 3.712539 3.806124 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972828 5.919997 18 C 2.540625 6.346886 8.769923 4.068076 5.337962 19 C 8.183118 11.567532 12.236238 7.969785 9.163189 20 C 3.979654 7.629974 9.466837 4.744393 6.048687 21 C 4.695208 8.722001 10.824410 6.068580 7.047187 22 C 6.069209 9.946446 11.619633 6.954557 7.955790 23 C 6.759192 10.210619 11.198245 6.756731 7.996755 24 C 6.292588 9.301289 9.892475 5.598788 7.132400 25 C 4.977814 7.982383 8.955977 4.460833 6.109308 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033247 4.670624 29 C 7.835509 3.614970 2.350925 4.945901 5.142833 30 C 6.922659 2.342237 3.607737 4.796067 4.704442 31 C 5.602347 1.352646 4.066185 3.684650 3.674669 32 H 7.999580 6.912345 6.800770 4.784152 3.123167 33 H 6.771549 3.403975 5.058972 4.300380 2.134888 34 H 4.096396 4.775264 5.736835 0.977345 3.241021 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036574 6.843719 37 H 4.419061 8.734776 11.356409 6.572835 7.302120 38 H 6.765843 10.809733 12.669216 7.976858 8.806887 39 H 7.118190 9.739828 9.729014 5.785630 7.456770 40 H 4.922032 7.361001 7.944492 3.609849 5.607534 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111786 43 H 7.364436 2.554682 4.507690 5.765478 5.434407 44 H 4.146595 2.310726 6.150210 3.359381 2.072097 45 H 3.494407 3.840670 6.765620 2.719066 2.043569 46 H 4.204348 4.648686 5.471308 2.622579 5.177060 47 H 3.462168 4.386395 6.569943 3.940150 5.954600 48 H 4.608857 3.467872 4.877593 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431312 0.000000 9 N 9.176947 11.266761 7.627291 0.000000 10 C 1.320828 1.357194 5.736797 9.953846 0.000000 11 C 2.201424 1.321532 5.663406 11.336387 2.085638 12 C 2.431784 3.599852 3.369544 10.035344 3.470243 13 C 3.293506 4.409258 2.965303 10.001553 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734167 6.925577 3.169136 10.357300 6.776942 16 C 4.711398 6.427232 1.304398 8.888105 5.982476 17 C 6.029915 8.036488 2.305430 7.756006 7.345661 18 C 5.242475 7.366267 1.377543 6.858406 6.548460 19 C 8.244445 10.391820 6.482176 1.162487 9.106186 20 C 5.631028 7.867933 2.461142 5.389728 6.855036 21 C 6.548281 8.799771 3.730690 4.829853 7.728839 22 C 7.271396 9.522153 4.875023 3.508347 8.344814 23 C 7.191070 9.402572 5.085690 2.591201 8.171527 24 C 6.364111 8.534006 4.248323 3.508869 7.346113 25 C 5.531507 7.727884 2.867757 4.830974 6.646708 26 C 4.017558 4.363368 4.421439 11.335008 4.647090 27 C 4.389669 4.473328 5.177429 11.500560 4.769580 28 C 5.473576 5.047018 6.526684 12.813684 5.614672 29 C 6.165255 5.500878 7.201883 13.904810 6.287115 30 C 5.906965 5.407474 6.683473 13.777982 6.194156 31 C 4.901896 4.858133 5.358666 12.559365 5.423552 32 H 2.100222 2.150303 6.357761 9.659383 1.081906 33 H 3.230202 2.148954 6.155947 12.279577 3.145742 34 H 3.254507 5.039127 1.905309 8.155648 4.395745 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899893 8.926153 3.349440 7.712871 8.199929 37 H 6.920524 9.125638 4.072032 5.633697 8.125362 38 H 8.104769 10.336336 5.833601 3.491000 9.146944 39 H 6.620285 8.677914 4.888209 3.492308 7.481768 40 H 5.115964 7.206802 2.520819 5.645304 6.207805 41 H 4.181376 4.545566 4.920042 10.691870 4.576069 42 H 7.112478 6.226177 8.275212 14.906221 7.111666 43 H 6.703877 6.076761 7.445127 14.691530 6.962908 44 H 3.259709 3.955395 4.079931 10.964990 4.116298 45 H 2.521045 4.186136 2.760489 9.208786 3.749576 46 H 5.635029 6.959962 2.985499 9.629239 6.663197 47 H 6.634275 7.914945 3.468627 10.540141 7.738840 48 H 6.076769 6.932285 4.175760 11.318396 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380062 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883339 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207030 4.782693 4.811565 3.912246 4.669242 18 C 6.669695 4.379738 4.263790 3.667442 4.342919 19 C 10.375052 8.959010 8.918543 8.913519 9.256430 20 C 7.386587 5.359560 5.275881 4.929713 5.473906 21 C 8.379753 6.405354 6.522716 6.142180 6.763160 22 C 9.259302 7.483802 7.588280 7.339736 7.878724 23 C 9.257273 7.670899 7.619828 7.537241 7.927625 24 C 8.368487 6.824738 6.587696 6.593360 6.867900 25 C 7.390801 5.626475 5.332565 5.231809 5.558165 26 C 3.299844 2.514513 1.523586 2.534754 2.994816 27 C 3.724554 3.582690 2.532715 3.619721 3.661286 28 C 4.385771 4.722856 3.806967 4.766733 4.653832 29 C 4.687432 5.082012 4.350900 5.121834 5.092993 30 C 4.351266 4.392920 3.848365 4.420314 4.634085 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211505 6.628396 7.627681 33 H 1.081162 2.855834 3.585861 4.860543 5.904542 34 H 4.398169 2.662017 1.921868 2.469772 3.061718 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125480 5.740508 5.870849 4.948534 5.668841 37 H 8.625414 6.561843 6.816746 6.309103 7.040285 38 H 10.098925 8.346793 8.551125 8.270987 8.856985 39 H 8.615730 7.279925 6.927904 7.069103 7.210617 40 H 6.837823 5.136455 4.613962 4.607237 4.787267 41 H 4.019444 3.824102 2.724671 3.859930 3.813249 42 H 5.519605 6.130019 5.434767 6.172652 6.057066 43 H 4.996348 5.073721 4.697679 5.095524 5.347246 44 H 2.718735 1.091196 2.188471 2.810000 4.220992 45 H 3.299557 1.091388 2.176342 2.732620 4.175844 46 H 6.069169 4.220269 2.783100 2.168432 1.092506 47 H 6.834499 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762405 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511700 7.359632 28 C 6.122551 8.522672 7.897233 11.845925 8.739209 29 C 6.573673 8.983931 8.545517 12.897394 9.538582 30 C 5.869204 8.214725 7.958900 12.719310 9.088070 31 C 4.527934 6.853055 6.606899 11.479757 7.760380 32 H 6.768704 7.947573 7.061828 8.905564 7.158332 33 H 5.721195 7.616145 7.214114 11.288153 8.079306 34 H 2.422901 4.170342 3.155134 7.093129 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603775 2.939271 37 H 4.825921 2.737536 2.728299 4.581524 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183362 5.881620 4.632053 2.674491 3.407309 40 H 3.779869 4.033607 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746003 6.892770 42 H 7.638022 10.050822 9.622081 13.914803 10.608962 43 H 6.515102 8.776845 8.662128 13.614709 9.866076 44 H 3.376576 5.133013 5.001288 9.872365 6.121691 45 H 2.554308 3.921052 3.532122 8.118768 4.475660 46 H 2.763849 4.791631 4.182425 8.565465 5.078069 47 H 2.689320 4.480380 4.393036 9.430286 5.579062 48 H 3.434345 5.703685 5.399192 10.233746 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029839 9.069985 9.021703 7.912360 6.702399 27 C 8.693025 9.599561 9.351458 8.128499 7.044662 28 C 10.075783 10.982453 10.709933 9.465136 8.405908 29 C 10.838893 11.845213 11.698923 10.508772 9.368190 30 C 10.323000 11.429353 11.445986 10.350505 9.120797 31 C 8.969677 10.099949 10.178105 9.135059 7.873471 32 H 7.941596 8.390476 8.112808 7.341108 6.832652 33 H 9.098816 10.063503 10.119935 9.215117 8.157238 34 H 5.100696 5.995084 5.839869 4.722005 3.527774 35 H 6.800798 8.069975 8.397398 7.540827 6.166307 36 H 2.928283 4.248912 5.272154 5.287104 4.290825 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243782 9.035664 8.656315 7.381288 6.398778 42 H 11.916174 12.911440 12.736225 11.525492 10.406915 43 H 11.054664 12.213219 12.312799 11.263160 10.000811 44 H 7.088496 8.245586 8.554953 7.776878 6.541039 45 H 5.419283 6.517923 6.812211 6.091267 4.901686 46 H 6.433153 7.420166 7.299485 6.144452 4.914596 47 H 6.774087 7.930469 8.086530 7.124203 5.812732 48 H 7.825951 8.928226 8.927637 7.816057 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616411 5.599614 6.417000 7.179999 7.193846 33 H 3.148719 3.672855 4.081464 4.071344 3.593901 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335364 9.139797 10.509603 11.159107 10.518756 38 H 10.049402 10.624553 12.009661 12.843048 12.381081 39 H 8.133800 8.164819 9.447037 10.583127 10.566932 40 H 5.881168 6.106811 7.445583 8.456918 8.301541 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930178 4.986493 4.051489 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321367 3.651434 4.732409 5.437930 5.220944 47 H 4.003989 4.723034 5.635119 5.956181 5.402028 48 H 2.662834 3.187475 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461386 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027110 4.973619 0.000000 35 H 2.829544 7.117576 4.765971 3.474297 0.000000 36 H 7.850980 8.752869 8.539054 5.212961 5.205185 37 H 9.141993 8.404783 9.278324 5.630747 6.814901 38 H 11.035604 9.150774 10.906205 7.019719 8.938899 39 H 9.429010 7.387246 9.488381 5.010032 8.078562 40 H 7.113647 6.460540 7.566560 2.739833 5.624309 41 H 3.368901 5.262046 4.237073 3.170741 4.520414 42 H 3.389606 7.959811 4.838314 6.929723 6.060563 43 H 2.135761 7.983198 4.096214 6.552580 4.572747 44 H 2.806690 5.154059 2.676415 3.641912 2.556703 45 H 4.104507 4.599347 3.786179 2.555165 3.024891 46 H 4.246021 7.406213 6.245699 2.639171 3.062187 47 H 4.424282 8.587440 6.821975 3.870536 2.512196 48 H 3.062408 7.870327 5.725515 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305431 0.000000 38 H 4.707907 2.456627 0.000000 39 H 6.301676 4.959124 4.305557 0.000000 40 H 4.763507 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801410 10.082423 7.315676 5.415790 42 H 11.087559 12.242232 13.914582 11.558319 9.475480 43 H 9.723632 11.167238 13.133725 11.531794 9.223277 44 H 6.023658 7.103548 9.054905 8.290277 6.096544 45 H 4.826176 5.525949 7.338599 6.660603 4.587215 46 H 5.803037 6.868186 8.444835 6.372278 4.036944 47 H 5.371089 6.958216 8.858616 7.544188 5.157702 48 H 6.700422 8.105699 9.917321 8.081530 5.697115 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477847 5.986483 4.529726 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762102 4.404144 47 H 4.891494 6.870120 5.981905 4.903612 4.822736 48 H 3.550660 5.128923 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561919197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000013 0.000001 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2525. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2739 2594. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2525. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3455 3380. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 0.000000649 0.000000192 2 9 0.000000335 0.000001084 0.000000639 3 9 -0.000000313 0.000000458 -0.000000095 4 8 -0.000000169 0.000000005 -0.000000033 5 7 0.000000709 -0.000000146 0.000000497 6 7 0.000000620 -0.000000471 0.000000137 7 7 0.000001096 -0.000000390 0.000000497 8 7 -0.000000299 0.000000091 -0.000000216 9 7 -0.000000422 -0.000002082 -0.000001109 10 6 0.000000871 -0.000000791 0.000000429 11 6 0.000000659 -0.000000185 0.000000504 12 6 0.000000471 0.000000214 0.000000396 13 6 0.000000007 0.000000393 0.000000043 14 6 -0.000000180 0.000000666 0.000000192 15 6 -0.000000570 0.000000806 -0.000000070 16 6 -0.000000114 0.000000338 0.000000013 17 6 -0.000000073 0.000000170 0.000000088 18 6 -0.000000064 -0.000000160 -0.000000097 19 6 -0.000000453 -0.000001689 -0.000001024 20 6 -0.000000201 -0.000000541 -0.000000294 21 6 -0.000000080 -0.000000711 -0.000000411 22 6 -0.000000201 -0.000001106 -0.000000550 23 6 -0.000000280 -0.000001359 -0.000000724 24 6 -0.000000428 -0.000001140 -0.000000777 25 6 -0.000000457 -0.000000706 -0.000000567 26 6 0.000000059 0.000000560 0.000000167 27 6 -0.000000299 0.000000451 0.000000152 28 6 -0.000000160 0.000000569 0.000000193 29 6 -0.000000033 0.000000991 0.000000299 30 6 0.000000055 0.000001155 0.000000582 31 6 0.000000267 0.000000822 0.000000575 32 1 0.000000937 -0.000001048 0.000000227 33 1 0.000000855 0.000000244 0.000000663 34 1 -0.000000093 -0.000000141 -0.000000178 35 1 0.000000001 0.000000864 0.000000356 36 1 -0.000000028 0.000000167 0.000000081 37 1 0.000000068 -0.000000579 -0.000000180 38 1 -0.000000057 -0.000001269 -0.000000529 39 1 -0.000000581 -0.000001299 -0.000000938 40 1 -0.000000470 -0.000000589 -0.000000577 41 1 -0.000000282 0.000000144 -0.000000164 42 1 -0.000000065 0.000001143 0.000000372 43 1 0.000000229 0.000001428 0.000000712 44 1 0.000000634 0.000000429 0.000000615 45 1 0.000000495 0.000000040 0.000000308 46 1 -0.000000729 0.000000544 -0.000000290 47 1 -0.000000702 0.000000994 -0.000000101 48 1 -0.000000599 0.000000984 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000034 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= -1.50D-11 DEPred=-2.37D-12 R= 6.32D+00 Trust test= 6.32D+00 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.73800131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96622 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 -0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 -0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 -0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D12 -3.10857 0.00000 0.00000 0.00000 0.00000 -3.10857 D13 0.04390 -0.00000 0.00000 0.00000 0.00000 0.04390 D14 -1.56028 -0.00000 0.00000 -0.00001 -0.00001 -1.56029 D15 2.57734 -0.00000 0.00000 -0.00001 -0.00001 2.57733 D16 0.53725 -0.00000 0.00000 -0.00001 -0.00001 0.53724 D17 1.54142 -0.00000 0.00000 -0.00001 -0.00001 1.54140 D18 -0.60414 -0.00000 0.00000 -0.00001 -0.00001 -0.60416 D19 -2.64423 -0.00000 0.00000 -0.00001 -0.00001 -2.64424 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D23 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D25 3.13275 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01365 -0.00000 0.00000 -0.00000 -0.00000 0.01365 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0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.578194D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976750 6.695598 2 9 0 -1.994332 10.815300 2.800161 3 9 0 2.387432 9.359499 -0.035675 4 8 0 1.081006 8.426309 4.480074 5 7 0 1.111722 11.204391 5.090344 6 7 0 2.122923 10.931871 5.939926 7 7 0 2.690446 12.624075 4.552355 8 7 0 -0.489789 7.380850 6.490491 9 7 0 3.765624 4.212192 11.970148 10 6 0 3.042701 11.807991 5.577976 11 6 0 1.467074 12.210270 4.272046 12 6 0 -0.110324 10.433976 5.116347 13 6 0 -0.055213 9.193691 4.184461 14 6 0 -1.352949 8.342994 4.379186 15 6 0 -1.366352 7.119121 3.456259 16 6 0 -1.476126 7.894300 5.808610 17 6 0 -2.183974 7.277372 8.050632 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980445 4.692241 11.259921 20 6 0 0.122832 6.437035 8.679356 21 6 0 -0.115418 6.360076 10.059236 22 6 0 0.815447 5.786403 10.908633 23 6 0 2.015158 5.281930 10.387159 24 6 0 2.268664 5.359985 9.011458 25 6 0 1.328006 5.933024 8.170797 26 6 0 0.069226 9.646552 2.735065 27 6 0 1.185624 9.289125 1.978592 28 6 0 1.300300 9.719488 0.666064 29 6 0 0.336648 10.505359 0.054533 30 6 0 -0.781841 10.868903 0.796897 31 6 0 -0.894627 10.438575 2.108513 32 1 0 4.000350 11.863017 6.078378 33 1 0 0.811858 12.606938 3.508988 34 1 0 0.897432 7.979330 5.329611 35 1 0 -2.211484 8.977555 4.142630 36 1 0 -2.733965 7.070048 8.957438 37 1 0 -1.029311 6.766696 10.479629 38 1 0 0.623708 5.733844 11.974872 39 1 0 3.197025 4.969351 8.608657 40 1 0 1.518840 5.987131 7.104862 41 1 0 1.958418 8.674985 2.423760 42 1 0 0.460286 10.822968 -0.974648 43 1 0 -1.568518 11.481843 0.371004 44 1 0 -0.941630 11.084353 4.839494 45 1 0 -0.251108 10.109707 6.148896 46 1 0 -0.485592 6.498869 3.638246 47 1 0 -2.260927 6.517506 3.635832 48 1 0 -1.365840 7.427488 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916607 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441517 3.878647 5.595278 2.844488 0.000000 6 N 5.931751 5.179141 6.184669 3.081331 1.348549 7 N 7.626897 5.318740 5.639086 4.496306 2.190275 8 N 2.553697 5.260954 7.401642 2.757201 4.375467 9 N 9.342771 12.683327 13.135219 9.003730 10.161975 10 C 7.212071 5.837242 6.159349 4.060715 2.081057 11 C 6.590536 4.011698 5.246943 3.809290 1.344500 12 C 4.083911 3.009919 5.825514 2.419677 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712537 3.806122 5.594979 2.957448 5.049804 16 C 1.734592 4.225109 7.157482 2.930353 4.262577 17 C 1.713029 6.334062 9.519525 4.972829 5.919999 18 C 2.540625 6.346888 8.769922 4.068076 5.337962 19 C 8.183119 11.567532 12.236236 7.969783 9.163182 20 C 3.979654 7.629975 9.466836 4.744394 6.048685 21 C 4.695207 8.722013 10.824418 6.068591 7.047208 22 C 6.069208 9.946456 11.619640 6.954566 7.955806 23 C 6.759193 10.210619 11.198243 6.756731 7.996749 24 C 6.292590 9.301280 9.892463 5.598777 7.132371 25 C 4.977816 7.982374 8.955965 4.460820 6.109278 26 C 5.260947 2.372442 3.624015 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648172 3.654683 28 C 7.588211 4.075509 1.343088 4.033246 4.670627 29 C 7.835509 3.614970 2.350925 4.945901 5.142838 30 C 6.922661 2.342237 3.607737 4.796067 4.704447 31 C 5.602349 1.352646 4.066185 3.684650 3.674674 32 H 7.999574 6.912353 6.800791 4.784151 3.123167 33 H 6.771560 3.403984 5.058945 4.300362 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241016 35 H 2.843641 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244724 10.599357 6.036575 6.843720 37 H 4.419059 8.734798 11.356425 6.572854 7.302160 38 H 6.765842 10.809749 12.669228 7.976872 8.806916 39 H 7.118192 9.739812 9.728993 5.785610 7.456724 40 H 4.922036 7.360982 7.944469 3.609820 5.607480 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595632 5.990264 6.111791 43 H 7.364438 2.554682 4.507690 5.765478 5.434413 44 H 4.146604 2.310725 6.150207 3.359381 2.072098 45 H 3.494409 3.840666 6.765621 2.719067 2.043568 46 H 4.204346 4.648684 5.471304 2.622580 5.177059 47 H 3.462165 4.386394 6.569941 3.940152 5.954600 48 H 4.608855 3.467870 4.877592 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442874 6.431304 0.000000 9 N 9.176934 11.266740 7.627291 0.000000 10 C 1.320828 1.357194 5.736789 9.953825 0.000000 11 C 2.201424 1.321532 5.663401 11.336373 2.085638 12 C 2.431783 3.599852 3.369546 10.035345 3.470243 13 C 3.293509 4.409255 2.965304 10.001553 4.286435 14 C 4.606504 5.891239 2.475556 10.044203 5.724076 15 C 5.734170 6.925573 3.169137 10.357302 6.776942 16 C 4.711394 6.427229 1.304398 8.888105 5.982472 17 C 6.029908 8.036488 2.305430 7.756007 7.345656 18 C 5.242468 7.366262 1.377543 6.858406 6.548452 19 C 8.244433 10.391801 6.482176 1.162487 9.106166 20 C 5.631020 7.867925 2.461142 5.389728 6.855024 21 C 6.548297 8.799789 3.730693 4.829853 7.728854 22 C 7.271408 9.522166 4.875026 3.508347 8.344824 23 C 7.191059 9.402556 5.085691 2.591201 8.171509 24 C 6.364075 8.533961 4.248321 3.508870 7.346067 25 C 5.531469 7.727841 2.867754 4.830974 6.646664 26 C 4.017567 4.363368 4.421439 11.335007 4.647098 27 C 4.389682 4.473325 5.177428 11.500558 4.769590 28 C 5.473591 5.047018 6.526683 12.813682 5.614685 29 C 6.165269 5.500885 7.201883 13.904809 6.287130 30 C 5.906976 5.407483 6.683473 13.777981 6.194169 31 C 4.901905 4.858140 5.358666 12.559364 5.423562 32 H 2.100222 2.150303 6.357751 9.659356 1.081906 33 H 3.230202 2.148954 6.155944 12.279566 3.145742 34 H 3.254506 5.039115 1.905309 8.155647 4.395738 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899885 8.926153 3.349440 7.712874 8.199923 37 H 6.920561 9.125681 4.072038 5.633696 8.125400 38 H 8.104795 10.336365 5.833605 3.491000 9.146970 39 H 6.620231 8.677845 4.888206 3.492308 7.481700 40 H 5.115901 7.206732 2.520813 5.645304 6.207733 41 H 4.181389 4.545558 4.920041 10.691868 4.576076 42 H 7.112493 6.226184 8.275211 14.906219 7.111682 43 H 6.703887 6.076773 7.445128 14.691530 6.962922 44 H 3.259707 3.955398 4.079937 10.964992 4.116298 45 H 2.521041 4.186136 2.760492 9.208789 3.749573 46 H 5.635032 6.959954 2.985500 9.629242 6.663196 47 H 6.634275 7.914942 3.468627 10.540143 7.738839 48 H 6.076775 6.932283 4.175761 11.318398 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380056 1.552338 0.000000 14 C 4.787467 2.541600 1.563881 0.000000 15 C 5.883334 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965569 2.518982 1.503247 2.479215 17 C 7.207034 4.782698 4.811567 3.912246 4.669241 18 C 6.669694 4.379743 4.263792 3.667442 4.342919 19 C 10.375040 8.959010 8.918543 8.913519 9.256432 20 C 7.386583 5.359564 5.275882 4.929713 5.473906 21 C 8.379775 6.405375 6.522728 6.142183 6.763157 22 C 9.259318 7.483820 7.588290 7.339739 7.878721 23 C 9.257263 7.670900 7.619828 7.537241 7.927626 24 C 8.368451 6.824723 6.587686 6.593358 6.867906 25 C 7.390766 5.626458 5.332553 5.231806 5.558171 26 C 3.299839 2.514513 1.523586 2.534754 2.994814 27 C 3.724545 3.582690 2.532715 3.619720 3.661285 28 C 4.385763 4.722856 3.806966 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092991 30 C 4.351269 4.392920 3.848364 4.420314 4.634083 31 C 3.660247 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855834 3.585852 4.860541 5.904534 34 H 4.398158 2.662018 1.921868 2.469773 3.061720 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125485 5.740512 5.870850 4.948534 5.668840 37 H 8.625458 6.561880 6.816767 6.309110 7.040279 38 H 10.098955 8.346820 8.551140 8.270991 8.856981 39 H 8.615674 7.279897 6.927887 7.069099 7.210626 40 H 6.837763 5.136419 4.613937 4.607231 4.787279 41 H 4.019430 3.824103 2.724671 3.859930 3.813248 42 H 5.519604 6.130019 5.434766 6.172652 6.057064 43 H 4.996354 5.073721 4.697679 5.095524 5.347244 44 H 2.718739 1.091196 2.188471 2.810003 4.220995 45 H 3.299558 1.091388 2.176342 2.732619 4.175843 46 H 6.069161 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511145 2.170116 1.092910 48 H 5.863050 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719448 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772229 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541159 4.942221 3.762451 2.451143 2.423824 25 C 4.158088 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280737 6.755624 27 C 4.868212 7.229869 6.544556 10.511698 7.359632 28 C 6.122551 8.522671 7.897233 11.845924 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214726 7.958901 12.719309 9.088071 31 C 4.527935 6.853057 6.606900 11.479756 7.760381 32 H 6.768698 7.947564 7.061817 8.905538 7.158317 33 H 5.721197 7.616155 7.214117 11.288143 8.079305 34 H 2.422901 4.170343 3.155134 7.093128 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603777 2.939273 37 H 4.825926 2.737529 2.728300 4.581524 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183359 5.881624 4.632053 2.674491 3.407310 40 H 3.779866 4.033613 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746001 6.892769 42 H 7.638022 10.050822 9.622082 13.914802 10.608962 43 H 6.515103 8.776847 8.662129 13.614708 9.866077 44 H 3.376583 5.133023 5.001297 9.872368 6.121698 45 H 2.554309 3.921057 3.532127 8.118771 4.475665 46 H 2.763849 4.791629 4.182425 8.565468 5.078069 47 H 2.689319 4.480377 4.393034 9.430287 5.579061 48 H 3.434345 5.703684 5.399192 10.233748 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029850 9.069994 9.021703 7.912350 6.702388 27 C 8.693035 9.599569 9.351457 8.128488 7.044650 28 C 10.075792 10.982461 10.709932 9.465125 8.405896 29 C 10.838903 11.845222 11.698922 10.508761 9.368180 30 C 10.323011 11.429362 11.445986 10.350495 9.120787 31 C 8.969689 10.099958 10.178105 9.135049 7.873460 32 H 7.941607 8.390483 8.112786 7.341056 6.832602 33 H 9.098840 10.063522 10.119927 9.215085 8.157206 34 H 5.100706 5.995092 5.839869 4.721995 3.527761 35 H 6.800803 8.069979 8.397398 7.540824 6.166303 36 H 2.928277 4.248909 5.272157 5.287110 4.290832 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243791 9.035671 8.656314 7.381276 6.398766 42 H 11.916184 12.911448 12.736224 11.525481 10.406905 43 H 11.054675 12.213229 12.312800 11.263150 10.000801 44 H 7.088520 8.245607 8.554958 7.776867 6.541026 45 H 5.419308 6.517944 6.812215 6.091254 4.901670 46 H 6.433149 7.420163 7.299487 6.144459 4.914604 47 H 6.774077 7.930462 8.086531 7.124213 5.812743 48 H 7.825949 8.928224 8.927639 7.816062 6.534594 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616421 5.599629 6.417019 7.180018 7.193862 33 H 3.148705 3.672832 4.081441 4.071329 3.593895 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335384 9.139815 10.509621 11.159125 10.518776 38 H 10.049416 10.624566 12.009674 12.843062 12.381095 39 H 8.133782 8.164799 9.447017 10.583108 10.566914 40 H 5.881145 6.106787 7.445560 8.456897 8.301521 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711443 6.135410 5.431569 46 H 3.321365 3.651431 4.732405 5.437926 5.220941 47 H 4.003988 4.723033 5.635117 5.956179 5.402027 48 H 2.662833 3.187474 3.923729 4.232046 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461398 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027104 4.973606 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850981 8.752858 8.539065 5.212961 5.205184 37 H 9.142014 8.404819 9.278371 5.630764 6.814910 38 H 11.035619 9.150798 10.906238 7.019731 8.938904 39 H 9.428992 7.387169 9.488329 5.010014 8.078556 40 H 7.113627 6.460464 7.566505 2.739803 5.624302 41 H 3.368901 5.262059 4.237048 3.170741 4.520414 42 H 3.389606 7.959832 4.838299 6.929723 6.060564 43 H 2.135761 7.983214 4.096215 6.552580 4.572748 44 H 2.806688 5.154058 2.676422 3.641914 2.556706 45 H 4.104505 4.599344 3.786183 2.555167 3.024888 46 H 4.246019 7.406213 6.245686 2.639173 3.062187 47 H 4.424281 8.587439 6.821971 3.870537 2.512196 48 H 3.062407 7.870332 5.725505 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305414 0.000000 38 H 4.707900 2.456625 0.000000 39 H 6.301684 4.959123 4.305557 0.000000 40 H 4.763517 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801427 10.082435 7.315655 5.415764 42 H 11.087560 12.242251 13.914596 11.558300 9.475460 43 H 9.723634 11.167259 13.133740 11.531777 9.223258 44 H 6.023667 7.103589 9.054935 8.290253 6.096514 45 H 4.826180 5.525990 7.338629 6.660578 4.587181 46 H 5.803036 6.868179 8.444829 6.372289 4.036960 47 H 5.371086 6.958200 8.858603 7.544204 5.157723 48 H 6.700421 8.105695 9.917318 8.081537 5.697124 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490507 6.393068 6.056206 4.762104 4.404145 47 H 4.891493 6.870118 5.981904 4.903615 4.822735 48 H 3.550660 5.128921 4.541797 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563916564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000022 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2667 38. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2712 2647. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 0.000000620 0.000000267 2 9 0.000000274 0.000001094 0.000000672 3 9 -0.000000385 0.000000474 -0.000000030 4 8 -0.000000125 -0.000000013 -0.000000170 5 7 0.000000623 -0.000000164 0.000000318 6 7 0.000000723 -0.000000584 0.000000389 7 7 0.000000869 -0.000000507 0.000000515 8 7 -0.000000157 0.000000005 -0.000000106 9 7 -0.000000429 -0.000002071 -0.000001121 10 6 0.000000853 -0.000000684 0.000000195 11 6 0.000000970 0.000000073 0.000000590 12 6 0.000000438 0.000000120 0.000000389 13 6 0.000000106 0.000000270 0.000000244 14 6 -0.000000150 0.000000611 0.000000123 15 6 -0.000000556 0.000000787 -0.000000092 16 6 -0.000000037 0.000000444 0.000000108 17 6 -0.000000073 0.000000205 0.000000013 18 6 -0.000000229 -0.000000076 -0.000000176 19 6 -0.000000551 -0.000001656 -0.000001103 20 6 -0.000000209 -0.000000525 -0.000000354 21 6 -0.000000092 -0.000000725 -0.000000276 22 6 0.000000035 -0.000001171 -0.000000586 23 6 -0.000000318 -0.000001334 -0.000000704 24 6 -0.000000486 -0.000001163 -0.000000643 25 6 -0.000000292 -0.000000805 -0.000000574 26 6 -0.000000024 0.000000565 0.000000293 27 6 -0.000000065 0.000000390 -0.000000036 28 6 -0.000000195 0.000000643 0.000000075 29 6 -0.000000059 0.000000973 0.000000405 30 6 0.000000186 0.000001122 0.000000475 31 6 0.000000107 0.000000984 0.000000401 32 1 0.000000908 -0.000001071 0.000000219 33 1 0.000000844 0.000000215 0.000000710 34 1 -0.000000211 -0.000000104 -0.000000132 35 1 -0.000000034 0.000000919 0.000000337 36 1 0.000000011 0.000000152 0.000000036 37 1 0.000000052 -0.000000519 -0.000000181 38 1 -0.000000050 -0.000001228 -0.000000562 39 1 -0.000000634 -0.000001316 -0.000000939 40 1 -0.000000517 -0.000000616 -0.000000602 41 1 -0.000000259 0.000000118 -0.000000126 42 1 -0.000000067 0.000001122 0.000000431 43 1 0.000000250 0.000001402 0.000000749 44 1 0.000000584 0.000000454 0.000000568 45 1 0.000000467 0.000000024 0.000000391 46 1 -0.000000706 0.000000541 -0.000000279 47 1 -0.000000715 0.000001005 -0.000000091 48 1 -0.000000598 0.000001002 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000606 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 0.000000040 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 2.32D-11 DEPred=-7.58D-12 R=-3.06D+00 Trust test=-3.06D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.79516823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 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-0.00000 1.85590 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.177347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976749 6.695596 2 9 0 -1.994332 10.815294 2.800160 3 9 0 2.387443 9.359513 -0.035669 4 8 0 1.081010 8.426307 4.480075 5 7 0 1.111713 11.204395 5.090345 6 7 0 2.122924 10.931873 5.939915 7 7 0 2.690421 12.624099 4.552359 8 7 0 -0.489787 7.380844 6.490489 9 7 0 3.765616 4.212179 11.970148 10 6 0 3.042692 11.808005 5.577967 11 6 0 1.467049 12.210288 4.272056 12 6 0 -0.110326 10.433971 5.116349 13 6 0 -0.055211 9.193688 4.184461 14 6 0 -1.352945 8.342987 4.379183 15 6 0 -1.366342 7.119114 3.456256 16 6 0 -1.476123 7.894294 5.808607 17 6 0 -2.183971 7.277374 8.050631 18 6 0 -0.864728 7.031732 7.769225 19 6 0 2.980439 4.692231 11.259921 20 6 0 0.122833 6.437033 8.679355 21 6 0 -0.115399 6.360116 10.059241 22 6 0 0.815464 5.786440 10.908638 23 6 0 2.015154 5.281922 10.387159 24 6 0 2.268642 5.359937 9.011452 25 6 0 1.327987 5.932979 8.170791 26 6 0 0.069230 9.646552 2.735067 27 6 0 1.185632 9.289131 1.978595 28 6 0 1.300308 9.719496 0.666068 29 6 0 0.336655 10.505365 0.054536 30 6 0 -0.781837 10.868904 0.796899 31 6 0 -0.894624 10.438573 2.108514 32 1 0 4.000345 11.863033 6.078360 33 1 0 0.811823 12.606960 3.509009 34 1 0 0.897435 7.979327 5.329611 35 1 0 -2.211481 8.977546 4.142625 36 1 0 -2.733962 7.070050 8.957438 37 1 0 -1.029274 6.766773 10.479637 38 1 0 0.623742 5.733914 11.974882 39 1 0 3.196987 4.969269 8.608647 40 1 0 1.518805 5.987054 7.104851 41 1 0 1.958426 8.674993 2.423764 42 1 0 0.460294 10.822977 -0.974644 43 1 0 -1.568515 11.481842 0.371005 44 1 0 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6.334058 9.519526 4.972828 5.919994 18 C 2.540625 6.346885 8.769923 4.068076 5.337962 19 C 8.183117 11.567533 12.236238 7.969785 9.163192 20 C 3.979654 7.629974 9.466837 4.744393 6.048688 21 C 4.695208 8.721999 10.824408 6.068577 7.047182 22 C 6.069209 9.946444 11.619631 6.954555 7.955786 23 C 6.759192 10.210619 11.198245 6.756732 7.996757 24 C 6.292588 9.301291 9.892478 5.598792 7.132409 25 C 4.977814 7.982386 8.955980 4.460837 6.109317 26 C 5.260945 2.372442 3.624015 2.357488 3.010146 27 C 6.418413 3.621645 2.346607 2.648172 3.654680 28 C 7.588211 4.075509 1.343088 4.033246 4.670623 29 C 7.835508 3.614969 2.350925 4.945901 5.142833 30 C 6.922658 2.342237 3.607737 4.796067 4.704441 31 C 5.602346 1.352646 4.066185 3.684650 3.674669 32 H 7.999577 6.912345 6.800766 4.784153 3.123166 33 H 6.771543 3.403975 5.058975 4.300382 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241022 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244721 10.599358 6.036573 6.843715 37 H 4.419061 8.734771 11.356404 6.572830 7.302108 38 H 6.765844 10.809730 12.669213 7.976854 8.806880 39 H 7.118189 9.739832 9.729019 5.785636 7.456783 40 H 4.922031 7.361006 7.944497 3.609857 5.607549 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869205 4.502709 2.595631 5.990264 6.111785 43 H 7.364435 2.554682 4.507690 5.765478 5.434407 44 H 4.146590 2.310726 6.150209 3.359381 2.072097 45 H 3.494403 3.840670 6.765619 2.719066 2.043569 46 H 4.204351 4.648686 5.471310 2.622579 5.177061 47 H 3.462172 4.386394 6.569945 3.940150 5.954601 48 H 4.608859 3.467872 4.877595 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442882 6.431314 0.000000 9 N 9.176951 11.266767 7.627290 0.000000 10 C 1.320828 1.357194 5.736799 9.953852 0.000000 11 C 2.201424 1.321532 5.663407 11.336392 2.085638 12 C 2.431784 3.599852 3.369545 10.035346 3.470243 13 C 3.293505 4.409259 2.965303 10.001553 4.286434 14 C 4.606504 5.891241 2.475555 10.044202 5.724077 15 C 5.734167 6.925578 3.169135 10.357298 6.776942 16 C 4.711398 6.427232 1.304398 8.888104 5.982476 17 C 6.029912 8.036484 2.305430 7.756006 7.345659 18 C 5.242475 7.366266 1.377543 6.858405 6.548460 19 C 8.244449 10.391826 6.482175 1.162487 9.106192 20 C 5.631029 7.867935 2.461142 5.389727 6.855037 21 C 6.548275 8.799765 3.730689 4.829853 7.728833 22 C 7.271392 9.522150 4.875023 3.508347 8.344810 23 C 7.191074 9.402576 5.085690 2.591201 8.171531 24 C 6.364122 8.534018 4.248324 3.508869 7.346125 25 C 5.531517 7.727896 2.867757 4.830973 6.646720 26 C 4.017557 4.363368 4.421440 11.335008 4.647089 27 C 4.389667 4.473328 5.177429 11.500560 4.769578 28 C 5.473574 5.047017 6.526684 12.813684 5.614670 29 C 6.165253 5.500878 7.201883 13.904811 6.287113 30 C 5.906963 5.407473 6.683474 13.777983 6.194154 31 C 4.901895 4.858133 5.358666 12.559365 5.423551 32 H 2.100222 2.150303 6.357763 9.659390 1.081906 33 H 3.230202 2.148954 6.155948 12.279581 3.145742 34 H 3.254508 5.039130 1.905310 8.155648 4.395746 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899889 8.926148 3.349440 7.712870 8.199925 37 H 6.920513 9.125625 4.072030 5.633697 8.125350 38 H 8.104762 10.336328 5.833600 3.490999 9.146936 39 H 6.620302 8.677933 4.888210 3.492307 7.481788 40 H 5.115982 7.206821 2.520820 5.645304 6.207824 41 H 4.181374 4.545566 4.920043 10.691870 4.576068 42 H 7.112476 6.226176 8.275212 14.906221 7.111664 43 H 6.703876 6.076760 7.445128 14.691531 6.962907 44 H 3.259709 3.955395 4.079932 10.964991 4.116297 45 H 2.521045 4.186136 2.760490 9.208787 3.749576 46 H 5.635029 6.959964 2.985497 9.629237 6.663198 47 H 6.634275 7.914946 3.468626 10.540139 7.738840 48 H 6.076769 6.932286 4.175759 11.318394 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380063 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883340 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965566 2.518981 1.503247 2.479215 17 C 7.207026 4.782689 4.811564 3.912246 4.669244 18 C 6.669694 4.379737 4.263790 3.667442 4.342919 19 C 10.375056 8.959011 8.918544 8.913518 9.256428 20 C 7.386588 5.359560 5.275881 4.929713 5.473906 21 C 8.379747 6.405349 6.522714 6.142179 6.763161 22 C 9.259299 7.483798 7.588278 7.339736 7.878724 23 C 9.257276 7.670900 7.619828 7.537240 7.927623 24 C 8.368497 6.824744 6.587699 6.593361 6.867898 25 C 7.390811 5.626481 5.332569 5.231810 5.558162 26 C 3.299845 2.514513 1.523586 2.534755 2.994816 27 C 3.724556 3.582690 2.532715 3.619721 3.661287 28 C 4.385772 4.722856 3.806966 4.766734 4.653833 29 C 4.687433 5.082012 4.350900 5.121835 5.092994 30 C 4.351266 4.392920 3.848365 4.420314 4.634085 31 C 3.660245 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211505 6.628396 7.627681 33 H 1.081162 2.855834 3.585862 4.860544 5.904544 34 H 4.398172 2.662018 1.921868 2.469772 3.061717 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125475 5.740504 5.870848 4.948534 5.668843 37 H 8.625402 6.561834 6.816741 6.309101 7.040287 38 H 10.098917 8.346787 8.551121 8.270986 8.856986 39 H 8.615746 7.279934 6.927910 7.069104 7.210613 40 H 6.837839 5.136465 4.613969 4.607238 4.787263 41 H 4.019446 3.824102 2.724671 3.859931 3.813251 42 H 5.519605 6.130019 5.434767 6.172653 6.057068 43 H 4.996348 5.073721 4.697679 5.095524 5.347246 44 H 2.718734 1.091196 2.188470 2.809999 4.220992 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069171 4.220269 2.783100 2.168432 1.092506 47 H 6.834500 4.706990 3.511145 2.170116 1.092910 48 H 5.863055 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468769 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715869 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942217 3.762451 2.451143 2.423824 25 C 4.158089 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240604 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511700 7.359633 28 C 6.122552 8.522671 7.897233 11.845926 8.739209 29 C 6.573673 8.983931 8.545517 12.897394 9.538582 30 C 5.869204 8.214724 7.958900 12.719310 9.088071 31 C 4.527934 6.853054 6.606899 11.479757 7.760380 32 H 6.768704 7.947571 7.061829 8.905570 7.158334 33 H 5.721195 7.616141 7.214113 11.288156 8.079306 34 H 2.422900 4.170342 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796727 5.699575 36 H 3.489509 1.080635 2.215255 6.603773 2.939271 37 H 4.825920 2.737537 2.728299 4.581524 2.162659 38 H 6.862917 5.066090 4.646227 2.674003 3.406726 39 H 6.183362 5.881619 4.632053 2.674490 3.407309 40 H 3.779869 4.033606 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746003 6.892771 42 H 7.638022 10.050822 9.622081 13.914803 10.608962 43 H 6.515102 8.776844 8.662128 13.614709 9.866076 44 H 3.376575 5.133009 5.001287 9.872366 6.121690 45 H 2.554307 3.921048 3.532120 8.118769 4.475659 46 H 2.763849 4.791633 4.182425 8.565463 5.078068 47 H 2.689321 4.480383 4.393036 9.430283 5.579062 48 H 3.434345 5.703687 5.399192 10.233744 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029837 9.069983 9.021703 7.912363 6.702402 27 C 8.693023 9.599559 9.351459 8.128502 7.044665 28 C 10.075781 10.982451 10.709933 9.465139 8.405911 29 C 10.838891 11.845211 11.698923 10.508774 9.368193 30 C 10.322998 11.429351 11.445987 10.350508 9.120800 31 C 8.969675 10.099947 10.178105 9.135062 7.873474 32 H 7.941590 8.390472 8.112814 7.341122 6.832665 33 H 9.098810 10.063499 10.119937 9.215126 8.157246 34 H 5.100694 5.995082 5.839870 4.722009 3.527778 35 H 6.800798 8.069975 8.397398 7.540828 6.166308 36 H 2.928284 4.248913 5.272153 5.287102 4.290824 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243780 9.035662 8.656316 7.381291 6.398782 42 H 11.916172 12.911438 12.736225 11.525495 10.406918 43 H 11.054662 12.213217 12.312800 11.263162 10.000814 44 H 7.088491 8.245583 8.554954 7.776884 6.541044 45 H 5.419278 6.517919 6.812212 6.091273 4.901693 46 H 6.433153 7.420166 7.299483 6.144448 4.914592 47 H 6.774089 7.930471 8.086528 7.124199 5.812728 48 H 7.825951 8.928225 8.927635 7.816055 6.534587 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616410 5.599612 6.416997 7.179996 7.193844 33 H 3.148721 3.672858 4.081467 4.071347 3.593902 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335359 9.139793 10.509598 11.159102 10.518751 38 H 10.049398 10.624549 12.009657 12.843045 12.381077 39 H 8.133806 8.164824 9.447042 10.583132 10.566936 40 H 5.881174 6.106817 7.445589 8.456923 8.301546 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930177 4.986493 4.051489 45 H 3.459966 4.486533 5.711443 6.135411 5.431571 46 H 3.321368 3.651436 4.732411 5.437931 5.220945 47 H 4.003990 4.723035 5.635120 5.956182 5.402029 48 H 2.662834 3.187476 3.923732 4.232049 3.844454 31 32 33 34 35 31 C 0.000000 32 H 6.461384 0.000000 33 H 3.094390 4.161930 0.000000 34 H 4.431121 5.027111 4.973621 0.000000 35 H 2.829544 7.117576 4.765971 3.474297 0.000000 36 H 7.850979 8.752866 8.539048 5.212960 5.205185 37 H 9.141988 8.404771 9.278312 5.630742 6.814900 38 H 11.035600 9.150766 10.906198 7.019716 8.938898 39 H 9.429014 7.387268 9.488395 5.010037 8.078563 40 H 7.113652 6.460561 7.566575 2.739841 5.624310 41 H 3.368901 5.262044 4.237077 3.170741 4.520414 42 H 3.389606 7.959808 4.838316 6.929723 6.060564 43 H 2.135761 7.983196 4.096214 6.552580 4.572748 44 H 2.806690 5.154059 2.676413 3.641912 2.556703 45 H 4.104507 4.599348 3.786178 2.555165 3.024892 46 H 4.246022 7.406213 6.245702 2.639170 3.062188 47 H 4.424282 8.587440 6.821977 3.870535 2.512196 48 H 3.062409 7.870326 5.725517 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305434 0.000000 38 H 4.707908 2.456627 0.000000 39 H 6.301674 4.959124 4.305556 0.000000 40 H 4.763505 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801406 10.082419 7.315682 5.415797 42 H 11.087559 12.242228 13.914578 11.558324 9.475486 43 H 9.723631 11.167234 13.133721 11.531799 9.223282 44 H 6.023654 7.103538 9.054899 8.290286 6.096553 45 H 4.826171 5.525939 7.338593 6.660612 4.587226 46 H 5.803039 6.868188 8.444835 6.372273 4.036938 47 H 5.371093 6.958221 8.858618 7.544182 5.157694 48 H 6.700424 8.105700 9.917321 8.081527 5.697111 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986482 4.529726 0.000000 45 H 4.562570 7.194422 6.082959 1.772368 0.000000 46 H 3.490512 6.393073 6.056210 4.762102 4.404144 47 H 4.891496 6.870121 5.981905 4.903611 4.822736 48 H 3.550662 5.128924 4.541801 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561959630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000025 0.000006 -0.000010 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2267 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 844. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2449 1405. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000051 0.000000640 0.000000217 2 9 0.000000373 0.000001072 0.000000631 3 9 -0.000000301 0.000000447 -0.000000099 4 8 -0.000000132 -0.000000018 -0.000000006 5 7 0.000000710 -0.000000141 0.000000579 6 7 0.000000556 -0.000000491 0.000000031 7 7 0.000001144 -0.000000356 0.000000502 8 7 -0.000000212 0.000000052 -0.000000163 9 7 -0.000000435 -0.000002077 -0.000001121 10 6 0.000000876 -0.000000753 0.000000443 11 6 0.000000630 -0.000000299 0.000000505 12 6 0.000000506 0.000000288 0.000000389 13 6 -0.000000015 0.000000385 0.000000069 14 6 -0.000000179 0.000000639 0.000000169 15 6 -0.000000590 0.000000835 -0.000000067 16 6 -0.000000223 0.000000373 0.000000062 17 6 -0.000000067 0.000000169 0.000000047 18 6 -0.000000060 -0.000000132 -0.000000130 19 6 -0.000000347 -0.000001743 -0.000000928 20 6 -0.000000203 -0.000000533 -0.000000364 21 6 -0.000000099 -0.000000707 -0.000000372 22 6 -0.000000278 -0.000001075 -0.000000520 23 6 -0.000000280 -0.000001361 -0.000000753 24 6 -0.000000427 -0.000001124 -0.000000841 25 6 -0.000000460 -0.000000697 -0.000000595 26 6 0.000000042 0.000000561 0.000000146 27 6 -0.000000273 0.000000433 0.000000154 28 6 -0.000000173 0.000000591 0.000000170 29 6 -0.000000025 0.000000983 0.000000298 30 6 0.000000049 0.000001148 0.000000628 31 6 0.000000205 0.000000854 0.000000550 32 1 0.000000954 -0.000001046 0.000000235 33 1 0.000000867 0.000000255 0.000000659 34 1 -0.000000091 -0.000000144 -0.000000185 35 1 0.000000005 0.000000875 0.000000348 36 1 -0.000000047 0.000000165 0.000000071 37 1 0.000000067 -0.000000592 -0.000000179 38 1 -0.000000066 -0.000001274 -0.000000517 39 1 -0.000000568 -0.000001296 -0.000000946 40 1 -0.000000462 -0.000000588 -0.000000559 41 1 -0.000000288 0.000000141 -0.000000157 42 1 -0.000000066 0.000001143 0.000000370 43 1 0.000000234 0.000001426 0.000000711 44 1 0.000000610 0.000000422 0.000000632 45 1 0.000000492 0.000000033 0.000000292 46 1 -0.000000712 0.000000541 -0.000000284 47 1 -0.000000694 0.000000997 -0.000000103 48 1 -0.000000597 0.000000978 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000046 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= -4.91D-11 DEPred=-1.18D-11 R= 4.17D+00 Trust test= 4.17D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.75849304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000030 0.000004 NO Predicted change in Energy=-1.591823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976748 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387429 9.359497 -0.035676 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111723 11.204389 5.090345 6 7 0 2.122922 10.931869 5.939929 7 7 0 2.690452 12.624069 4.552356 8 7 0 -0.489790 7.380852 6.490492 9 7 0 3.765626 4.212198 11.970148 10 6 0 3.042703 11.807986 5.577979 11 6 0 1.467079 12.210266 4.272045 12 6 0 -0.110323 10.433976 5.116347 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352950 8.342995 4.379186 15 6 0 -1.366354 7.119122 3.456259 16 6 0 -1.476127 7.894300 5.808610 17 6 0 -2.183975 7.277370 8.050631 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980446 4.692245 11.259922 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115421 6.360071 10.059235 22 6 0 0.815444 5.786398 10.908632 23 6 0 2.015159 5.281932 10.387159 24 6 0 2.268668 5.359994 9.011459 25 6 0 1.328010 5.933031 8.170798 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289125 1.978591 28 6 0 1.300298 9.719486 0.666063 29 6 0 0.336646 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000351 11.863011 6.078383 33 1 0 0.811866 12.606934 3.508984 34 1 0 0.897431 7.979330 5.329611 35 1 0 -2.211485 8.977557 4.142631 36 1 0 -2.733967 7.070045 8.957437 37 1 0 -1.029317 6.766685 10.479628 38 1 0 0.623704 5.733834 11.974871 39 1 0 3.197032 4.969366 8.608658 40 1 0 1.518846 5.987143 7.104864 41 1 0 1.958416 8.674984 2.423759 42 1 0 0.460284 10.822967 -0.974649 43 1 0 -1.568519 11.481844 0.371004 44 1 0 -0.941629 11.084355 4.839493 45 1 0 -0.251109 10.109708 6.148896 46 1 0 -0.485594 6.498870 3.638246 47 1 0 -2.260929 6.517507 3.635832 48 1 0 -1.365843 7.427490 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441519 3.878648 5.595279 2.844487 0.000000 6 N 5.931751 5.179142 6.184673 3.081331 1.348549 7 N 7.626900 5.318743 5.639086 4.496302 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375465 9 N 9.342771 12.683326 13.135218 9.003729 10.161970 10 C 7.212072 5.837244 6.159352 4.060714 2.081057 11 C 6.590539 4.011700 5.246941 3.809286 1.344500 12 C 4.083913 3.009919 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712535 3.806122 5.594979 2.957449 5.049803 16 C 1.734592 4.225109 7.157482 2.930353 4.262577 17 C 1.713029 6.334063 9.519525 4.972829 5.920000 18 C 2.540625 6.346888 8.769922 4.068076 5.337961 19 C 8.183119 11.567531 12.236235 7.969783 9.163177 20 C 3.979654 7.629975 9.466835 4.744393 6.048683 21 C 4.695207 8.722015 10.824420 6.068592 7.047211 22 C 6.069208 9.946457 11.619641 6.954567 7.955807 23 C 6.759193 10.210619 11.198242 6.756730 7.996745 24 C 6.292590 9.301278 9.892461 5.598774 7.132364 25 C 4.977817 7.982372 8.955962 4.460817 6.109270 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418413 3.621644 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033247 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922661 2.342237 3.607737 4.796067 4.704448 31 C 5.602350 1.352646 4.066185 3.684650 3.674675 32 H 7.999574 6.912355 6.800795 4.784150 3.123167 33 H 6.771565 3.403987 5.058939 4.300358 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241015 35 H 2.843641 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244726 10.599357 6.036575 6.843722 37 H 4.419059 8.734802 11.356428 6.572858 7.302167 38 H 6.765841 10.809751 12.669231 7.976874 8.806919 39 H 7.118192 9.739808 9.728989 5.785605 7.456712 40 H 4.922036 7.360978 7.944465 3.609813 5.607468 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990265 6.111792 43 H 7.364439 2.554682 4.507690 5.765478 5.434415 44 H 4.146609 2.310725 6.150207 3.359381 2.072098 45 H 3.494411 3.840665 6.765622 2.719068 2.043568 46 H 4.204345 4.648683 5.471303 2.622580 5.177058 47 H 3.462162 4.386394 6.569941 3.940152 5.954600 48 H 4.608853 3.467869 4.877592 3.358349 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442871 6.431301 0.000000 9 N 9.176928 11.266731 7.627291 0.000000 10 C 1.320828 1.357194 5.736785 9.953816 0.000000 11 C 2.201424 1.321532 5.663399 11.336367 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293510 4.409254 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925572 3.169138 10.357304 6.776941 16 C 4.711393 6.427229 1.304398 8.888105 5.982471 17 C 6.029908 8.036489 2.305430 7.756008 7.345655 18 C 5.242466 7.366260 1.377543 6.858406 6.548449 19 C 8.244427 10.391793 6.482176 1.162487 9.106158 20 C 5.631016 7.867921 2.461142 5.389728 6.855020 21 C 6.548298 8.799791 3.730694 4.829853 7.728854 22 C 7.271408 9.522166 4.875026 3.508347 8.344822 23 C 7.191054 9.402549 5.085691 2.591201 8.171502 24 C 6.364065 8.533949 4.248321 3.508869 7.346054 25 C 5.531459 7.727830 2.867753 4.830974 6.646652 26 C 4.017570 4.363368 4.421439 11.335006 4.647099 27 C 4.389685 4.473324 5.177428 11.500557 4.769592 28 C 5.473595 5.047018 6.526683 12.813681 5.614688 29 C 6.165273 5.500886 7.201882 13.904808 6.287134 30 C 5.906979 5.407486 6.683473 13.777980 6.194172 31 C 4.901907 4.858142 5.358666 12.559363 5.423565 32 H 2.100222 2.150303 6.357747 9.659345 1.081906 33 H 3.230202 2.148954 6.155943 12.279560 3.145742 34 H 3.254505 5.039112 1.905309 8.155646 4.395735 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899885 8.926155 3.349440 7.712874 8.199923 37 H 6.920566 9.125688 4.072039 5.633696 8.125406 38 H 8.104797 10.336368 5.833605 3.491000 9.146972 39 H 6.620217 8.677828 4.888205 3.492308 7.481682 40 H 5.115887 7.206715 2.520812 5.645303 6.207716 41 H 4.181392 4.545555 4.920040 10.691867 4.576078 42 H 7.112497 6.226186 8.275211 14.906218 7.111686 43 H 6.703890 6.076777 7.445128 14.691529 6.962926 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208788 3.749573 46 H 5.635032 6.959951 2.985501 9.629244 6.663194 47 H 6.634275 7.914941 3.468628 10.540145 7.738839 48 H 6.076776 6.932283 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479215 17 C 7.207036 4.782700 4.811568 3.912245 4.669240 18 C 6.669694 4.379744 4.263792 3.667443 4.342919 19 C 10.375034 8.959009 8.918542 8.913519 9.256433 20 C 7.386581 5.359564 5.275882 4.929713 5.473907 21 C 8.379777 6.405379 6.522730 6.142184 6.763156 22 C 9.259320 7.483822 7.588292 7.339740 7.878722 23 C 9.257258 7.670900 7.619828 7.537241 7.927627 24 C 8.368442 6.824719 6.587684 6.593357 6.867908 25 C 7.390757 5.626454 5.332551 5.231806 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582691 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766732 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092991 30 C 4.351270 4.392920 3.848364 4.420313 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855835 3.585850 4.860541 5.904532 34 H 4.398155 2.662018 1.921868 2.469773 3.061720 35 H 4.898877 2.735720 2.167480 1.093485 2.153864 36 H 8.125488 5.740515 5.870851 4.948534 5.668838 37 H 8.625466 6.561887 6.816771 6.309111 7.040278 38 H 10.098959 8.346825 8.551142 8.270992 8.856980 39 H 8.615660 7.279891 6.927882 7.069098 7.210628 40 H 6.837749 5.136411 4.613932 4.607230 4.787282 41 H 4.019427 3.824103 2.724671 3.859929 3.813247 42 H 5.519604 6.130019 5.434766 6.172652 6.057064 43 H 4.996356 5.073721 4.697679 5.095524 5.347244 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299558 1.091388 2.176342 2.732618 4.175843 46 H 6.069158 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706991 3.511145 2.170117 1.092910 48 H 5.863048 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541159 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755624 27 C 4.868212 7.229869 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214727 7.958901 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479755 7.760381 32 H 6.768696 7.947562 7.061813 8.905528 7.158311 33 H 5.721198 7.616158 7.214118 11.288138 8.079304 34 H 2.422901 4.170343 3.155134 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825926 2.737528 2.728300 4.581523 2.162659 38 H 6.862920 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779866 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776848 8.662130 13.614708 9.866077 44 H 3.376585 5.133027 5.001299 9.872368 6.121699 45 H 2.554309 3.921059 3.532128 8.118771 4.475666 46 H 2.763849 4.791629 4.182426 8.565470 5.078070 47 H 2.689319 4.480375 4.393034 9.430288 5.579061 48 H 3.434345 5.703683 5.399192 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029852 9.069996 9.021702 7.912348 6.702385 27 C 8.693036 9.599570 9.351457 8.128486 7.044648 28 C 10.075794 10.982462 10.709931 9.465122 8.405894 29 C 10.838905 11.845223 11.698922 10.508759 9.368177 30 C 10.323013 11.429364 11.445986 10.350493 9.120785 31 C 8.969690 10.099960 10.178105 9.135047 7.873458 32 H 7.941607 8.390480 8.112776 7.341041 6.832589 33 H 9.098843 10.063523 10.119924 9.215076 8.157198 34 H 5.100707 5.995093 5.839869 4.721993 3.527758 35 H 6.800803 8.069979 8.397398 7.540823 6.166303 36 H 2.928276 4.248909 5.272157 5.287111 4.290833 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243792 9.035672 8.656313 7.381273 6.398763 42 H 11.916185 12.911449 12.736223 11.525479 10.406902 43 H 11.054677 12.213230 12.312799 11.263148 10.000799 44 H 7.088525 8.245611 8.554958 7.776864 6.541023 45 H 5.419313 6.517947 6.812215 6.091250 4.901667 46 H 6.433148 7.420164 7.299489 6.144462 4.914607 47 H 6.774075 7.930461 8.086532 7.124216 5.812746 48 H 7.825949 8.928225 8.927640 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616424 5.599632 6.417023 7.180023 7.193866 33 H 3.148702 3.672827 4.081436 4.071326 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335387 9.139819 10.509624 11.159129 10.518779 38 H 10.049419 10.624568 12.009677 12.843065 12.381098 39 H 8.133778 8.164795 9.447013 10.583104 10.566910 40 H 5.881141 6.106782 7.445556 8.456893 8.301517 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651430 4.732404 5.437925 5.220940 47 H 4.003988 4.723032 5.635117 5.956179 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461401 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027101 4.973602 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850982 8.752857 8.539069 5.212962 5.205185 37 H 9.142018 8.404823 9.278380 5.630767 6.814911 38 H 11.035621 9.150799 10.906243 7.019733 8.938904 39 H 9.428988 7.387148 9.488316 5.010010 8.078555 40 H 7.113622 6.460446 7.566492 2.739797 5.624301 41 H 3.368901 5.262061 4.237042 3.170741 4.520414 42 H 3.389606 7.959838 4.838296 6.929723 6.060564 43 H 2.135762 7.983218 4.096216 6.552580 4.572749 44 H 2.806687 5.154058 2.676424 3.641914 2.556707 45 H 4.104505 4.599343 3.786183 2.555168 3.024887 46 H 4.246018 7.406212 6.245683 2.639174 3.062187 47 H 4.424281 8.587438 6.821970 3.870537 2.512197 48 H 3.062406 7.870333 5.725503 3.736734 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305412 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305557 0.000000 40 H 4.763519 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801430 10.082437 7.315651 5.415759 42 H 11.087560 12.242254 13.914598 11.558296 9.475456 43 H 9.723635 11.167262 13.133742 11.531773 9.223255 44 H 6.023672 7.103597 9.054941 8.290248 6.096508 45 H 4.826182 5.525998 7.338634 6.660573 4.587173 46 H 5.803035 6.868178 8.444829 6.372293 4.036964 47 H 5.371083 6.958197 8.858601 7.544209 5.157729 48 H 6.700419 8.105695 9.917318 8.081540 5.697126 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762104 4.404145 47 H 4.891492 6.870118 5.981904 4.903616 4.822735 48 H 3.550660 5.128920 4.541797 4.411932 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564668439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000028 -0.000007 0.000012 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1522. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2786 395. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2248 199. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000101 0.000000636 0.000000227 2 9 0.000000273 0.000001097 0.000000666 3 9 -0.000000382 0.000000477 -0.000000039 4 8 -0.000000166 0.000000002 -0.000000173 5 7 0.000000744 -0.000000081 0.000000250 6 7 0.000000696 -0.000000560 0.000000406 7 7 0.000000793 -0.000000441 0.000000385 8 7 -0.000000251 0.000000031 -0.000000084 9 7 -0.000000466 -0.000002050 -0.000001154 10 6 0.000000845 -0.000000828 0.000000317 11 6 0.000000894 0.000000054 0.000000622 12 6 0.000000448 0.000000085 0.000000404 13 6 0.000000112 0.000000291 0.000000211 14 6 -0.000000145 0.000000636 0.000000132 15 6 -0.000000541 0.000000767 -0.000000096 16 6 0.000000034 0.000000413 0.000000084 17 6 -0.000000022 0.000000192 0.000000036 18 6 -0.000000177 -0.000000108 -0.000000176 19 6 -0.000000382 -0.000001763 -0.000000951 20 6 -0.000000226 -0.000000517 -0.000000339 21 6 -0.000000065 -0.000000728 -0.000000343 22 6 -0.000000051 -0.000001131 -0.000000574 23 6 -0.000000410 -0.000001275 -0.000000775 24 6 -0.000000490 -0.000001146 -0.000000748 25 6 -0.000000334 -0.000000795 -0.000000537 26 6 -0.000000001 0.000000561 0.000000292 27 6 -0.000000116 0.000000408 -0.000000000 28 6 -0.000000175 0.000000614 0.000000104 29 6 -0.000000063 0.000000987 0.000000382 30 6 0.000000163 0.000001131 0.000000476 31 6 0.000000153 0.000000946 0.000000444 32 1 0.000000933 -0.000001055 0.000000225 33 1 0.000000877 0.000000204 0.000000733 34 1 -0.000000204 -0.000000096 -0.000000141 35 1 -0.000000036 0.000000906 0.000000344 36 1 0.000000005 0.000000151 0.000000057 37 1 0.000000048 -0.000000529 -0.000000177 38 1 -0.000000041 -0.000001248 -0.000000548 39 1 -0.000000610 -0.000001316 -0.000000926 40 1 -0.000000508 -0.000000609 -0.000000597 41 1 -0.000000259 0.000000124 -0.000000138 42 1 -0.000000066 0.000001123 0.000000423 43 1 0.000000247 0.000001406 0.000000743 44 1 0.000000598 0.000000454 0.000000563 45 1 0.000000468 0.000000033 0.000000385 46 1 -0.000000722 0.000000546 -0.000000285 47 1 -0.000000723 0.000000999 -0.000000091 48 1 -0.000000599 0.000001002 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000033 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 4.77D-11 DEPred=-1.59D-11 R=-3.00D+00 Trust test=-3.00D+00 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.63715451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91704 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 -0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D11 -3.13400 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D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.203967D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976750 6.695597 2 9 0 -1.994332 10.815296 2.800160 3 9 0 2.387438 9.359506 -0.035672 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111717 11.204394 5.090344 6 7 0 2.122924 10.931874 5.939918 7 7 0 2.690431 12.624091 4.552355 8 7 0 -0.489788 7.380847 6.490491 9 7 0 3.765618 4.212182 11.970148 10 6 0 3.042696 11.808001 5.577968 11 6 0 1.467059 12.210282 4.272050 12 6 0 -0.110324 10.433973 5.116348 13 6 0 -0.055211 9.193690 4.184461 14 6 0 -1.352946 8.342990 4.379185 15 6 0 -1.366346 7.119117 3.456258 16 6 0 -1.476124 7.894297 5.808609 17 6 0 -2.183972 7.277374 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980440 4.692233 11.259922 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115408 6.360097 10.059239 22 6 0 0.815455 5.786421 10.908636 23 6 0 2.015155 5.281924 10.387160 24 6 0 2.268652 5.359958 9.011455 25 6 0 1.327996 5.932999 8.170794 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185629 9.289129 1.978594 28 6 0 1.300305 9.719492 0.666066 29 6 0 0.336651 10.505362 0.054534 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894625 10.438574 2.108513 32 1 0 4.000348 11.863028 6.078364 33 1 0 0.811836 12.606952 3.508999 34 1 0 0.897434 7.979329 5.329612 35 1 0 -2.211482 8.977550 4.142627 36 1 0 -2.733963 7.070049 8.957438 37 1 0 -1.029291 6.766737 10.479634 38 1 0 0.623725 5.733880 11.974878 39 1 0 3.197004 4.969305 8.608652 40 1 0 1.518821 5.987089 7.104857 41 1 0 1.958423 8.674989 2.423762 42 1 0 0.460290 10.822972 -0.974646 43 1 0 -1.568517 11.481841 0.371004 44 1 0 -0.941634 11.084348 4.839497 45 1 0 -0.251107 10.109704 6.148897 46 1 0 -0.485585 6.498866 3.638247 47 1 0 -2.260921 6.517501 3.635830 48 1 0 -1.365833 7.427484 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441513 3.878644 5.595276 2.844492 0.000000 6 N 5.931753 5.179138 6.184657 3.081329 1.348549 7 N 7.626893 5.318734 5.639087 4.496314 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375470 9 N 9.342770 12.683329 13.135222 9.003732 10.161985 10 C 7.212072 5.837237 6.159338 4.060718 2.081057 11 C 6.590529 4.011692 5.246951 3.809300 1.344500 12 C 4.083906 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842909 15 C 3.712539 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972829 5.919997 18 C 2.540625 6.346887 8.769923 4.068076 5.337963 19 C 8.183118 11.567533 12.236239 7.969785 9.163191 20 C 3.979654 7.629975 9.466837 4.744394 6.048688 21 C 4.695208 8.722006 10.824414 6.068584 7.047196 22 C 6.069209 9.946450 11.619636 6.954561 7.955798 23 C 6.759192 10.210620 11.198245 6.756732 7.996757 24 C 6.292589 9.301287 9.892472 5.598786 7.132394 25 C 4.977815 7.982381 8.955974 4.460830 6.109301 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670624 29 C 7.835508 3.614969 2.350925 4.945901 5.142835 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602347 1.352646 4.066185 3.684650 3.674671 32 H 7.999577 6.912348 6.800775 4.784152 3.123166 33 H 6.771550 3.403977 5.058964 4.300375 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241020 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036574 6.843718 37 H 4.419060 8.734784 11.356415 6.572842 7.302134 38 H 6.765843 10.809739 12.669221 7.976863 8.806899 39 H 7.118190 9.739824 9.729009 5.785625 7.456759 40 H 4.922033 7.360995 7.944485 3.609841 5.607519 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111787 43 H 7.364436 2.554682 4.507690 5.765478 5.434409 44 H 4.146595 2.310726 6.150209 3.359381 2.072097 45 H 3.494406 3.840669 6.765620 2.719066 2.043569 46 H 4.204349 4.648685 5.471308 2.622579 5.177060 47 H 3.462169 4.386394 6.569943 3.940151 5.954600 48 H 4.608857 3.467871 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431311 0.000000 9 N 9.176948 11.266761 7.627291 0.000000 10 C 1.320828 1.357194 5.736796 9.953846 0.000000 11 C 2.201424 1.321532 5.663406 11.336388 2.085638 12 C 2.431784 3.599852 3.369546 10.035347 3.470243 13 C 3.293507 4.409257 2.965304 10.001554 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169136 10.357299 6.776942 16 C 4.711397 6.427231 1.304398 8.888105 5.982475 17 C 6.029912 8.036487 2.305430 7.756006 7.345659 18 C 5.242474 7.366266 1.377543 6.858405 6.548459 19 C 8.244446 10.391820 6.482176 1.162487 9.106186 20 C 5.631028 7.867933 2.461142 5.389728 6.855035 21 C 6.548289 8.799780 3.730691 4.829853 7.728847 22 C 7.271404 9.522162 4.875024 3.508347 8.344821 23 C 7.191072 9.402572 5.085690 2.591201 8.171527 24 C 6.364104 8.533997 4.248323 3.508869 7.346103 25 C 5.531498 7.727874 2.867756 4.830973 6.646698 26 C 4.017561 4.363367 4.421440 11.335009 4.647092 27 C 4.389673 4.473326 5.177429 11.500561 4.769582 28 C 5.473581 5.047017 6.526684 12.813684 5.614675 29 C 6.165259 5.500880 7.201883 13.904811 6.287119 30 C 5.906968 5.407476 6.683474 13.777983 6.194159 31 C 4.901899 4.858135 5.358667 12.559366 5.423555 32 H 2.100222 2.150303 6.357760 9.659382 1.081906 33 H 3.230202 2.148954 6.155947 12.279578 3.145742 34 H 3.254508 5.039124 1.905310 8.155649 4.395743 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899889 8.926151 3.349440 7.712871 8.199926 37 H 6.920538 9.125654 4.072034 5.633697 8.125377 38 H 8.104782 10.336350 5.833602 3.491000 9.146957 39 H 6.620273 8.677897 4.888208 3.492308 7.481752 40 H 5.115947 7.206783 2.520817 5.645303 6.207785 41 H 4.181380 4.545563 4.920042 10.691870 4.576071 42 H 7.112482 6.226178 8.275212 14.906221 7.111670 43 H 6.703880 6.076764 7.445128 14.691532 6.962912 44 H 3.259708 3.955396 4.079934 10.964993 4.116297 45 H 2.521044 4.186136 2.760491 9.208790 3.749575 46 H 5.635030 6.959960 2.985498 9.629238 6.663197 47 H 6.634275 7.914944 3.468626 10.540139 7.738840 48 H 6.076771 6.932285 4.175760 11.318395 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965567 2.518982 1.503247 2.479215 17 C 7.207030 4.782693 4.811566 3.912246 4.669242 18 C 6.669695 4.379740 4.263791 3.667442 4.342919 19 C 10.375053 8.959012 8.918544 8.913518 9.256429 20 C 7.386588 5.359563 5.275882 4.929713 5.473905 21 C 8.379762 6.405362 6.522721 6.142181 6.763158 22 C 9.259311 7.483810 7.588285 7.339737 7.878722 23 C 9.257274 7.670902 7.619829 7.537241 7.927624 24 C 8.368479 6.824736 6.587694 6.593359 6.867901 25 C 7.390793 5.626471 5.332562 5.231808 5.558166 26 C 3.299842 2.514513 1.523586 2.534754 2.994816 27 C 3.724551 3.582690 2.532715 3.619721 3.661286 28 C 4.385768 4.722856 3.806966 4.766733 4.653831 29 C 4.687431 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585858 4.860542 5.904540 34 H 4.398166 2.662018 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125480 5.740508 5.870849 4.948534 5.668841 37 H 8.625430 6.561856 6.816754 6.309105 7.040283 38 H 10.098938 8.346804 8.551131 8.270988 8.856983 39 H 8.615716 7.279918 6.927900 7.069102 7.210618 40 H 6.837806 5.136444 4.613955 4.607235 4.787269 41 H 4.019440 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434767 6.172652 6.057066 43 H 4.996350 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069167 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715869 1.402410 22 C 5.975346 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280739 6.755625 27 C 4.868213 7.229869 6.544556 10.511701 7.359633 28 C 6.122551 8.522672 7.897233 11.845926 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869204 8.214725 7.958900 12.719310 9.088071 31 C 4.527934 6.853055 6.606899 11.479758 7.760381 32 H 6.768702 7.947570 7.061826 8.905563 7.158331 33 H 5.721195 7.616147 7.214116 11.288154 8.079307 34 H 2.422900 4.170342 3.155134 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825922 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881622 4.632053 2.674491 3.407309 40 H 3.779868 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746003 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776845 8.662128 13.614710 9.866076 44 H 3.376578 5.133015 5.001291 9.872368 6.121694 45 H 2.554308 3.921053 3.532124 8.118772 4.475663 46 H 2.763849 4.791631 4.182425 8.565464 5.078068 47 H 2.689320 4.480380 4.393034 9.430284 5.579060 48 H 3.434345 5.703685 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029844 9.069989 9.021704 7.912358 6.702396 27 C 8.693029 9.599565 9.351459 8.128497 7.044659 28 C 10.075787 10.982457 10.709934 9.465133 8.405905 29 C 10.838897 11.845217 11.698924 10.508769 9.368188 30 C 10.323004 11.429357 11.445987 10.350503 9.120795 31 C 8.969682 10.099953 10.178106 9.135057 7.873468 32 H 7.941603 8.390484 8.112807 7.341098 6.832640 33 H 9.098825 10.063512 10.119936 9.215110 8.157230 34 H 5.100700 5.995088 5.839871 4.722003 3.527771 35 H 6.800800 8.069977 8.397398 7.540826 6.166306 36 H 2.928280 4.248911 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243786 9.035667 8.656316 7.381285 6.398775 42 H 11.916178 12.911443 12.736226 11.525489 10.406912 43 H 11.054668 12.213223 12.312801 11.263158 10.000809 44 H 7.088505 8.245595 8.554957 7.776877 6.541037 45 H 5.419293 6.517932 6.812215 6.091265 4.901683 46 H 6.433150 7.420164 7.299484 6.144453 4.914597 47 H 6.774082 7.930465 8.086528 7.124204 5.812734 48 H 7.825949 8.928224 8.927636 7.816057 6.534590 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616414 5.599618 6.417005 7.180004 7.193850 33 H 3.148715 3.672848 4.081457 4.071340 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294804 8.306129 9.593837 10.024557 9.210672 37 H 8.335371 9.139804 10.509609 11.159113 10.518763 38 H 10.049408 10.624558 12.009666 12.843054 12.381087 39 H 8.133796 8.164814 9.447032 10.583122 10.566927 40 H 5.881161 6.106804 7.445576 8.456912 8.301535 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651434 4.732409 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956181 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461389 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027109 4.973615 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850980 8.752865 8.539055 5.212961 5.205185 37 H 9.142001 8.404798 9.278341 5.630753 6.814904 38 H 11.035610 9.150787 10.906219 7.019724 8.938901 39 H 9.429005 7.387228 9.488368 5.010027 8.078560 40 H 7.113641 6.460520 7.566545 2.739824 5.624306 41 H 3.368901 5.262050 4.237066 3.170741 4.520414 42 H 3.389606 7.959817 4.838310 6.929723 6.060564 43 H 2.135761 7.983202 4.096214 6.552579 4.572748 44 H 2.806689 5.154059 2.676417 3.641912 2.556704 45 H 4.104507 4.599346 3.786180 2.555166 3.024890 46 H 4.246021 7.406213 6.245696 2.639171 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062408 7.870328 5.725512 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305425 0.000000 38 H 4.707904 2.456626 0.000000 39 H 6.301678 4.959124 4.305556 0.000000 40 H 4.763511 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801416 10.082428 7.315671 5.415783 42 H 11.087559 12.242239 13.914587 11.558314 9.475474 43 H 9.723632 11.167245 13.133731 11.531790 9.223271 44 H 6.023659 7.103562 9.054917 8.290272 6.096535 45 H 4.826176 5.525964 7.338611 6.660598 4.587206 46 H 5.803037 6.868183 8.444832 6.372280 4.036947 47 H 5.371089 6.958210 8.858610 7.544191 5.157707 48 H 6.700422 8.105697 9.917319 8.081531 5.697117 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490510 6.393071 6.056208 4.762102 4.404145 47 H 4.891495 6.870120 5.981905 4.903613 4.822736 48 H 3.550661 5.128923 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562100044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000014 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3110 1481. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000023 0.000000621 0.000000263 2 9 0.000000337 0.000001082 0.000000650 3 9 -0.000000332 0.000000457 -0.000000070 4 8 -0.000000089 -0.000000033 -0.000000059 5 7 0.000000549 -0.000000242 0.000000532 6 7 0.000000659 -0.000000505 0.000000138 7 7 0.000001142 -0.000000465 0.000000621 8 7 -0.000000171 0.000000035 -0.000000178 9 7 -0.000000453 -0.000002061 -0.000001139 10 6 0.000000877 -0.000000623 0.000000280 11 6 0.000000822 -0.000000155 0.000000524 12 6 0.000000461 0.000000242 0.000000387 13 6 -0.000000012 0.000000360 0.000000130 14 6 -0.000000173 0.000000645 0.000000144 15 6 -0.000000582 0.000000824 -0.000000064 16 6 -0.000000163 0.000000373 0.000000077 17 6 -0.000000105 0.000000174 0.000000042 18 6 -0.000000143 -0.000000090 -0.000000139 19 6 -0.000000362 -0.000001744 -0.000000938 20 6 -0.000000193 -0.000000545 -0.000000343 21 6 -0.000000115 -0.000000706 -0.000000352 22 6 -0.000000220 -0.000001099 -0.000000525 23 6 -0.000000291 -0.000001353 -0.000000750 24 6 -0.000000424 -0.000001137 -0.000000802 25 6 -0.000000427 -0.000000711 -0.000000603 26 6 0.000000009 0.000000564 0.000000202 27 6 -0.000000175 0.000000407 0.000000071 28 6 -0.000000195 0.000000621 0.000000127 29 6 -0.000000033 0.000000972 0.000000350 30 6 0.000000116 0.000001132 0.000000567 31 6 0.000000148 0.000000915 0.000000481 32 1 0.000000901 -0.000001063 0.000000215 33 1 0.000000819 0.000000254 0.000000634 34 1 -0.000000119 -0.000000150 -0.000000151 35 1 -0.000000011 0.000000893 0.000000341 36 1 -0.000000018 0.000000170 0.000000041 37 1 0.000000075 -0.000000578 -0.000000180 38 1 -0.000000058 -0.000001264 -0.000000520 39 1 -0.000000578 -0.000001304 -0.000000942 40 1 -0.000000474 -0.000000594 -0.000000571 41 1 -0.000000277 0.000000130 -0.000000141 42 1 -0.000000068 0.000001135 0.000000396 43 1 0.000000240 0.000001417 0.000000727 44 1 0.000000595 0.000000442 0.000000606 45 1 0.000000489 0.000000021 0.000000328 46 1 -0.000000705 0.000000539 -0.000000279 47 1 -0.000000698 0.000001005 -0.000000097 48 1 -0.000000597 0.000000991 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000029 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= 9.09D-13 DEPred=-6.20D-12 R=-1.47D-01 Trust test=-1.47D-01 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.45520546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 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 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.979177D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976748 6.695598 2 9 0 -1.994332 10.815301 2.800161 3 9 0 2.387430 9.359497 -0.035676 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111723 11.204390 5.090345 6 7 0 2.122923 10.931869 5.939928 7 7 0 2.690452 12.624070 4.552355 8 7 0 -0.489790 7.380852 6.490492 9 7 0 3.765626 4.212197 11.970148 10 6 0 3.042703 11.807987 5.577978 11 6 0 1.467079 12.210267 4.272044 12 6 0 -0.110323 10.433977 5.116347 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352950 8.342995 4.379186 15 6 0 -1.366354 7.119122 3.456259 16 6 0 -1.476127 7.894300 5.808610 17 6 0 -2.183975 7.277370 8.050631 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980446 4.692245 11.259922 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115422 6.360070 10.059235 22 6 0 0.815444 5.786398 10.908632 23 6 0 2.015159 5.281932 10.387160 24 6 0 2.268668 5.359994 9.011459 25 6 0 1.328010 5.933031 8.170798 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289125 1.978591 28 6 0 1.300299 9.719486 0.666063 29 6 0 0.336647 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438575 2.108513 32 1 0 4.000351 11.863012 6.078381 33 1 0 0.811865 12.606935 3.508985 34 1 0 0.897431 7.979331 5.329611 35 1 0 -2.211485 8.977557 4.142631 36 1 0 -2.733967 7.070044 8.957437 37 1 0 -1.029317 6.766684 10.479628 38 1 0 0.623704 5.733834 11.974871 39 1 0 3.197032 4.969366 8.608658 40 1 0 1.518845 5.987143 7.104864 41 1 0 1.958416 8.674984 2.423760 42 1 0 0.460285 10.822967 -0.974649 43 1 0 -1.568519 11.481843 0.371003 44 1 0 -0.941629 11.084355 4.839493 45 1 0 -0.251109 10.109708 6.148896 46 1 0 -0.485594 6.498870 3.638246 47 1 0 -2.260930 6.517508 3.635832 48 1 0 -1.365843 7.427490 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441519 3.878648 5.595279 2.844488 0.000000 6 N 5.931752 5.179142 6.184672 3.081331 1.348549 7 N 7.626900 5.318743 5.639085 4.496303 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375465 9 N 9.342771 12.683327 13.135218 9.003729 10.161971 10 C 7.212073 5.837244 6.159350 4.060714 2.081057 11 C 6.590540 4.011700 5.246941 3.809287 1.344500 12 C 4.083914 3.009920 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712535 3.806122 5.594979 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334063 9.519525 4.972829 5.920001 18 C 2.540625 6.346889 8.769922 4.068076 5.337962 19 C 8.183119 11.567532 12.236235 7.969783 9.163178 20 C 3.979654 7.629976 9.466835 4.744394 6.048684 21 C 4.695207 8.722015 10.824420 6.068593 7.047211 22 C 6.069208 9.946458 11.619641 6.954567 7.955808 23 C 6.759193 10.210619 11.198242 6.756730 7.996746 24 C 6.292590 9.301278 9.892461 5.598774 7.132364 25 C 4.977817 7.982372 8.955962 4.460817 6.109271 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142839 30 C 6.922662 2.342237 3.607737 4.796067 4.704448 31 C 5.602350 1.352646 4.066185 3.684650 3.674675 32 H 7.999575 6.912355 6.800794 4.784150 3.123167 33 H 6.771565 3.403986 5.058940 4.300359 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241015 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244726 10.599357 6.036575 6.843723 37 H 4.419059 8.734802 11.356428 6.572858 7.302168 38 H 6.765842 10.809752 12.669231 7.976874 8.806920 39 H 7.118192 9.739808 9.728989 5.785605 7.456713 40 H 4.922036 7.360978 7.944465 3.609813 5.607468 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111792 43 H 7.364439 2.554682 4.507690 5.765478 5.434415 44 H 4.146609 2.310725 6.150207 3.359381 2.072098 45 H 3.494411 3.840666 6.765622 2.719068 2.043568 46 H 4.204345 4.648683 5.471303 2.622580 5.177058 47 H 3.462162 4.386394 6.569941 3.940152 5.954600 48 H 4.608853 3.467869 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442872 6.431302 0.000000 9 N 9.176929 11.266733 7.627291 0.000000 10 C 1.320828 1.357194 5.736786 9.953818 0.000000 11 C 2.201424 1.321532 5.663399 11.336368 2.085638 12 C 2.431783 3.599852 3.369546 10.035344 3.470243 13 C 3.293510 4.409254 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925572 3.169138 10.357304 6.776941 16 C 4.711393 6.427229 1.304398 8.888105 5.982471 17 C 6.029909 8.036490 2.305430 7.756008 7.345657 18 C 5.242467 7.366261 1.377543 6.858406 6.548450 19 C 8.244428 10.391795 6.482176 1.162487 9.106160 20 C 5.631017 7.867922 2.461142 5.389728 6.855021 21 C 6.548299 8.799792 3.730694 4.829853 7.728856 22 C 7.271409 9.522167 4.875026 3.508347 8.344824 23 C 7.191055 9.402551 5.085691 2.591201 8.171504 24 C 6.364066 8.533950 4.248321 3.508869 7.346056 25 C 5.531460 7.727831 2.867753 4.830974 6.646653 26 C 4.017569 4.363368 4.421439 11.335006 4.647099 27 C 4.389684 4.473324 5.177428 11.500557 4.769591 28 C 5.473594 5.047018 6.526683 12.813681 5.614687 29 C 6.165272 5.500886 7.201883 13.904808 6.287133 30 C 5.906978 5.407485 6.683473 13.777980 6.194171 31 C 4.901907 4.858142 5.358666 12.559363 5.423564 32 H 2.100222 2.150303 6.357748 9.659347 1.081906 33 H 3.230202 2.148954 6.155943 12.279561 3.145742 34 H 3.254505 5.039112 1.905309 8.155646 4.395735 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899886 8.926156 3.349440 7.712874 8.199924 37 H 6.920567 9.125689 4.072039 5.633696 8.125408 38 H 8.104799 10.336370 5.833605 3.491000 9.146974 39 H 6.620217 8.677829 4.888205 3.492308 7.481683 40 H 5.115887 7.206716 2.520812 5.645303 6.207717 41 H 4.181392 4.545555 4.920041 10.691867 4.576077 42 H 7.112496 6.226185 8.275211 14.906218 7.111685 43 H 6.703890 6.076776 7.445128 14.691529 6.962925 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208789 3.749573 46 H 5.635032 6.959952 2.985501 9.629244 6.663195 47 H 6.634275 7.914941 3.468628 10.540145 7.738839 48 H 6.076776 6.932283 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479215 17 C 7.207037 4.782700 4.811568 3.912245 4.669239 18 C 6.669694 4.379744 4.263792 3.667443 4.342919 19 C 10.375036 8.959010 8.918543 8.913519 9.256433 20 C 7.386582 5.359565 5.275882 4.929713 5.473907 21 C 8.379778 6.405380 6.522730 6.142184 6.763156 22 C 9.259321 7.483823 7.588292 7.339740 7.878722 23 C 9.257259 7.670900 7.619828 7.537241 7.927627 24 C 8.368443 6.824720 6.587684 6.593358 6.867908 25 C 7.390758 5.626454 5.332551 5.231806 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582690 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092991 30 C 4.351270 4.392920 3.848364 4.420314 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855834 3.585850 4.860541 5.904532 34 H 4.398155 2.662018 1.921868 2.469773 3.061720 35 H 4.898876 2.735719 2.167480 1.093485 2.153864 36 H 8.125489 5.740516 5.870851 4.948534 5.668838 37 H 8.625467 6.561888 6.816771 6.309111 7.040278 38 H 10.098960 8.346825 8.551142 8.270992 8.856980 39 H 8.615661 7.279891 6.927883 7.069098 7.210628 40 H 6.837749 5.136411 4.613932 4.607230 4.787282 41 H 4.019427 3.824103 2.724671 3.859930 3.813248 42 H 5.519604 6.130019 5.434766 6.172652 6.057064 43 H 4.996356 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299558 1.091388 2.176342 2.732618 4.175843 46 H 6.069158 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511145 2.170116 1.092910 48 H 5.863049 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280737 6.755625 27 C 4.868212 7.229870 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214727 7.958901 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479756 7.760382 32 H 6.768697 7.947564 7.061815 8.905530 7.158313 33 H 5.721198 7.616158 7.214118 11.288139 8.079305 34 H 2.422901 4.170343 3.155134 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603778 2.939273 37 H 4.825926 2.737529 2.728300 4.581523 2.162659 38 H 6.862920 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776848 8.662130 13.614708 9.866077 44 H 3.376585 5.133027 5.001299 9.872368 6.121699 45 H 2.554309 3.921060 3.532129 8.118771 4.475666 46 H 2.763849 4.791628 4.182426 8.565470 5.078070 47 H 2.689319 4.480375 4.393034 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029852 9.069996 9.021702 7.912348 6.702385 27 C 8.693036 9.599570 9.351457 8.128485 7.044648 28 C 10.075794 10.982462 10.709931 9.465122 8.405894 29 C 10.838905 11.845223 11.698922 10.508759 9.368177 30 C 10.323013 11.429364 11.445986 10.350493 9.120785 31 C 8.969691 10.099960 10.178105 9.135047 7.873458 32 H 7.941609 8.390482 8.112778 7.341043 6.832590 33 H 9.098844 10.063524 10.119925 9.215077 8.157199 34 H 5.100707 5.995093 5.839869 4.721993 3.527758 35 H 6.800803 8.069979 8.397398 7.540823 6.166303 36 H 2.928276 4.248909 5.272157 5.287111 4.290833 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243793 9.035672 8.656313 7.381273 6.398763 42 H 11.916186 12.911449 12.736224 11.525479 10.406902 43 H 11.054677 12.213230 12.312800 11.263148 10.000800 44 H 7.088526 8.245611 8.554958 7.776864 6.541023 45 H 5.419313 6.517948 6.812215 6.091251 4.901667 46 H 6.433149 7.420164 7.299489 6.144462 4.914607 47 H 6.774075 7.930461 8.086532 7.124216 5.812746 48 H 7.825949 8.928225 8.927640 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616423 5.599631 6.417022 7.180021 7.193865 33 H 3.148703 3.672828 4.081437 4.071326 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024558 9.210675 37 H 8.335388 9.139819 10.509624 11.159129 10.518779 38 H 10.049419 10.624568 12.009677 12.843065 12.381098 39 H 8.133778 8.164794 9.447013 10.583104 10.566910 40 H 5.881141 6.106782 7.445556 8.456893 8.301517 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651430 4.732404 5.437925 5.220940 47 H 4.003988 4.723032 5.635117 5.956179 5.402027 48 H 2.662833 3.187474 3.923729 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461400 0.000000 33 H 3.094385 4.161930 0.000000 34 H 4.431121 5.027101 4.973603 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850983 8.752859 8.539070 5.212962 5.205185 37 H 9.142018 8.404825 9.278380 5.630767 6.814911 38 H 11.035622 9.150801 10.906244 7.019733 8.938905 39 H 9.428988 7.387150 9.488317 5.010010 8.078555 40 H 7.113622 6.460447 7.566493 2.739797 5.624301 41 H 3.368901 5.262060 4.237043 3.170741 4.520414 42 H 3.389606 7.959836 4.838297 6.929723 6.060564 43 H 2.135761 7.983217 4.096216 6.552580 4.572749 44 H 2.806687 5.154058 2.676423 3.641914 2.556707 45 H 4.104505 4.599344 3.786183 2.555168 3.024886 46 H 4.246018 7.406212 6.245683 2.639174 3.062187 47 H 4.424281 8.587438 6.821970 3.870537 2.512197 48 H 3.062406 7.870333 5.725503 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305412 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301685 4.959123 4.305556 0.000000 40 H 4.763519 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801430 10.082437 7.315651 5.415759 42 H 11.087560 12.242255 13.914598 11.558296 9.475456 43 H 9.723635 11.167263 13.133743 11.531773 9.223255 44 H 6.023672 7.103597 9.054941 8.290248 6.096508 45 H 4.826183 5.525998 7.338635 6.660573 4.587174 46 H 5.803035 6.868178 8.444829 6.372293 4.036965 47 H 5.371083 6.958197 8.858601 7.544209 5.157729 48 H 6.700419 8.105695 9.917318 8.081540 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762104 4.404146 47 H 4.891493 6.870118 5.981904 4.903616 4.822735 48 H 3.550661 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564190273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000014 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2813 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 0.000000641 0.000000224 2 9 0.000000293 0.000001088 0.000000662 3 9 -0.000000367 0.000000473 -0.000000049 4 8 -0.000000149 -0.000000000 -0.000000141 5 7 0.000000715 -0.000000052 0.000000267 6 7 0.000000731 -0.000000615 0.000000404 7 7 0.000000794 -0.000000486 0.000000454 8 7 -0.000000225 0.000000028 -0.000000084 9 7 -0.000000485 -0.000002041 -0.000001169 10 6 0.000000860 -0.000000753 0.000000285 11 6 0.000000879 0.000000061 0.000000553 12 6 0.000000426 0.000000109 0.000000396 13 6 0.000000082 0.000000288 0.000000182 14 6 -0.000000147 0.000000634 0.000000141 15 6 -0.000000557 0.000000778 -0.000000092 16 6 -0.000000045 0.000000423 0.000000054 17 6 -0.000000014 0.000000191 0.000000024 18 6 -0.000000153 -0.000000137 -0.000000121 19 6 -0.000000210 -0.000001859 -0.000000797 20 6 -0.000000218 -0.000000520 -0.000000336 21 6 -0.000000082 -0.000000702 -0.000000409 22 6 -0.000000208 -0.000001064 -0.000000521 23 6 -0.000000442 -0.000001261 -0.000000822 24 6 -0.000000460 -0.000001140 -0.000000897 25 6 -0.000000410 -0.000000757 -0.000000551 26 6 0.000000004 0.000000570 0.000000259 27 6 -0.000000139 0.000000413 0.000000025 28 6 -0.000000174 0.000000613 0.000000117 29 6 -0.000000056 0.000000985 0.000000371 30 6 0.000000149 0.000001132 0.000000499 31 6 0.000000163 0.000000928 0.000000467 32 1 0.000000934 -0.000001067 0.000000236 33 1 0.000000874 0.000000203 0.000000740 34 1 -0.000000191 -0.000000100 -0.000000152 35 1 -0.000000025 0.000000900 0.000000347 36 1 -0.000000002 0.000000156 0.000000059 37 1 0.000000072 -0.000000533 -0.000000173 38 1 -0.000000026 -0.000001246 -0.000000517 39 1 -0.000000588 -0.000001342 -0.000000925 40 1 -0.000000500 -0.000000625 -0.000000580 41 1 -0.000000269 0.000000130 -0.000000139 42 1 -0.000000066 0.000001129 0.000000411 43 1 0.000000241 0.000001410 0.000000738 44 1 0.000000605 0.000000445 0.000000575 45 1 0.000000479 0.000000033 0.000000379 46 1 -0.000000717 0.000000544 -0.000000285 47 1 -0.000000714 0.000001001 -0.000000095 48 1 -0.000000598 0.000000996 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000040 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= -3.55D-11 DEPred=-5.98D-12 R= 5.93D+00 Trust test= 5.93D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.14935498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 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0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.350661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976751 6.695597 2 9 0 -1.994332 10.815293 2.800160 3 9 0 2.387442 9.359512 -0.035670 4 8 0 1.081010 8.426308 4.480075 5 7 0 1.111714 11.204396 5.090344 6 7 0 2.122924 10.931874 5.939914 7 7 0 2.690422 12.624099 4.552357 8 7 0 -0.489787 7.380844 6.490489 9 7 0 3.765616 4.212177 11.970148 10 6 0 3.042693 11.808006 5.577966 11 6 0 1.467050 12.210288 4.272054 12 6 0 -0.110326 10.433972 5.116349 13 6 0 -0.055211 9.193689 4.184461 14 6 0 -1.352945 8.342988 4.379183 15 6 0 -1.366343 7.119114 3.456257 16 6 0 -1.476123 7.894295 5.808607 17 6 0 -2.183971 7.277376 8.050632 18 6 0 -0.864727 7.031733 7.769225 19 6 0 2.980438 4.692229 11.259922 20 6 0 0.122833 6.437033 8.679356 21 6 0 -0.115401 6.360112 10.059241 22 6 0 0.815462 5.786435 10.908638 23 6 0 2.015154 5.281921 10.387159 24 6 0 2.268644 5.359940 9.011453 25 6 0 1.327989 5.932982 8.170792 26 6 0 0.069230 9.646552 2.735067 27 6 0 1.185631 9.289131 1.978595 28 6 0 1.300308 9.719495 0.666068 29 6 0 0.336654 10.505364 0.054536 30 6 0 -0.781838 10.868903 0.796898 31 6 0 -0.894625 10.438573 2.108513 32 1 0 4.000345 11.863034 6.078359 33 1 0 0.811824 12.606959 3.509007 34 1 0 0.897435 7.979328 5.329611 35 1 0 -2.211481 8.977547 4.142625 36 1 0 -2.733961 7.070052 8.957439 37 1 0 -1.029278 6.766765 10.479636 38 1 0 0.623737 5.733906 11.974881 39 1 0 3.196990 4.969275 8.608648 40 1 0 1.518809 5.987061 7.104853 41 1 0 1.958426 8.674993 2.423764 42 1 0 0.460293 10.822975 -0.974644 43 1 0 -1.568516 11.481841 0.371004 44 1 0 -0.941637 11.084344 4.839498 45 1 0 -0.251107 10.109701 6.148898 46 1 0 -0.485582 6.498864 3.638247 47 1 0 -2.260917 6.517498 3.635827 48 1 0 -1.365828 7.427482 2.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916602 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441510 3.878643 5.595274 2.844493 0.000000 6 N 5.931752 5.179137 6.184650 3.081328 1.348549 7 N 7.626889 5.318731 5.639088 4.496319 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375472 9 N 9.342770 12.683329 13.135223 9.003733 10.161989 10 C 7.212070 5.837234 6.159332 4.060720 2.081057 11 C 6.590524 4.011689 5.246954 3.809305 1.344500 12 C 4.083902 3.009921 5.825513 2.419677 1.444856 13 C 4.031215 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712542 3.806123 5.594983 2.957447 5.049804 16 C 1.734592 4.225107 7.157484 2.930352 4.262578 17 C 1.713029 6.334057 9.519526 4.972828 5.919994 18 C 2.540625 6.346885 8.769923 4.068076 5.337962 19 C 8.183118 11.567534 12.236240 7.969786 9.163194 20 C 3.979654 7.629974 9.466837 4.744394 6.048689 21 C 4.695208 8.722000 10.824410 6.068579 7.047186 22 C 6.069209 9.946446 11.619633 6.954557 7.955790 23 C 6.759192 10.210620 11.198246 6.756733 7.996759 24 C 6.292588 9.301291 9.892477 5.598791 7.132407 25 C 4.977814 7.982385 8.955979 4.460836 6.109315 26 C 5.260945 2.372442 3.624015 2.357488 3.010146 27 C 6.418413 3.621645 2.346607 2.648172 3.654680 28 C 7.588211 4.075509 1.343088 4.033246 4.670623 29 C 7.835508 3.614969 2.350925 4.945901 5.142833 30 C 6.922658 2.342237 3.607737 4.796067 4.704441 31 C 5.602345 1.352646 4.066185 3.684650 3.674669 32 H 7.999576 6.912345 6.800766 4.784153 3.123166 33 H 6.771543 3.403975 5.058974 4.300382 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241022 35 H 2.843640 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244720 10.599358 6.036573 6.843715 37 H 4.419061 8.734774 11.356407 6.572833 7.302115 38 H 6.765843 10.809732 12.669215 7.976857 8.806886 39 H 7.118189 9.739831 9.729018 5.785634 7.456780 40 H 4.922032 7.361003 7.944496 3.609854 5.607544 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869204 4.502709 2.595631 5.990264 6.111785 43 H 7.364434 2.554682 4.507690 5.765478 5.434407 44 H 4.146589 2.310726 6.150209 3.359381 2.072097 45 H 3.494402 3.840670 6.765619 2.719066 2.043569 46 H 4.204351 4.648686 5.471310 2.622579 5.177061 47 H 3.462172 4.386394 6.569945 3.940150 5.954601 48 H 4.608859 3.467872 4.877595 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442883 6.431314 0.000000 9 N 9.176954 11.266770 7.627291 0.000000 10 C 1.320828 1.357194 5.736800 9.953855 0.000000 11 C 2.201424 1.321532 5.663408 11.336394 2.085638 12 C 2.431784 3.599852 3.369546 10.035348 3.470243 13 C 3.293505 4.409258 2.965304 10.001555 4.286434 14 C 4.606505 5.891241 2.475555 10.044203 5.724077 15 C 5.734167 6.925578 3.169135 10.357298 6.776942 16 C 4.711398 6.427232 1.304397 8.888105 5.982476 17 C 6.029912 8.036484 2.305430 7.756006 7.345658 18 C 5.242476 7.366267 1.377543 6.858406 6.548461 19 C 8.244452 10.391828 6.482176 1.162487 9.106195 20 C 5.631031 7.867936 2.461142 5.389728 6.855038 21 C 6.548280 8.799770 3.730690 4.829853 7.728838 22 C 7.271397 9.522154 4.875023 3.508347 8.344815 23 C 7.191076 9.402578 5.085690 2.591201 8.171534 24 C 6.364121 8.534016 4.248323 3.508870 7.346124 25 C 5.531515 7.727893 2.867757 4.830974 6.646718 26 C 4.017557 4.363368 4.421440 11.335009 4.647089 27 C 4.389667 4.473327 5.177429 11.500562 4.769578 28 C 5.473574 5.047017 6.526685 12.813685 5.614670 29 C 6.165254 5.500878 7.201884 13.904812 6.287114 30 C 5.906964 5.407473 6.683474 13.777984 6.194155 31 C 4.901896 4.858133 5.358667 12.559366 5.423552 32 H 2.100222 2.150303 6.357764 9.659394 1.081906 33 H 3.230202 2.148954 6.155949 12.279583 3.145742 34 H 3.254509 5.039129 1.905310 8.155649 4.395746 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899888 8.926147 3.349440 7.712870 8.199925 37 H 6.920519 9.125632 4.072031 5.633698 8.125357 38 H 8.104768 10.336335 5.833601 3.491000 9.146943 39 H 6.620299 8.677929 4.888210 3.492308 7.481784 40 H 5.115976 7.206815 2.520819 5.645304 6.207818 41 H 4.181374 4.545566 4.920043 10.691871 4.576068 42 H 7.112476 6.226176 8.275212 14.906222 7.111664 43 H 6.703876 6.076761 7.445128 14.691532 6.962907 44 H 3.259709 3.955395 4.079933 10.964993 4.116297 45 H 2.521045 4.186136 2.760491 9.208790 3.749576 46 H 5.635029 6.959964 2.985497 9.629237 6.663198 47 H 6.634275 7.914945 3.468626 10.540138 7.738841 48 H 6.076769 6.932286 4.175759 11.318394 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380062 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883340 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965566 2.518981 1.503247 2.479215 17 C 7.207026 4.782689 4.811564 3.912246 4.669244 18 C 6.669695 4.379738 4.263790 3.667442 4.342919 19 C 10.375059 8.959013 8.918545 8.913519 9.256428 20 C 7.386589 5.359561 5.275882 4.929713 5.473905 21 C 8.379752 6.405352 6.522715 6.142179 6.763160 22 C 9.259303 7.483802 7.588280 7.339736 7.878723 23 C 9.257278 7.670901 7.619829 7.537241 7.927623 24 C 8.368495 6.824743 6.587699 6.593360 6.867898 25 C 7.390809 5.626480 5.332568 5.231809 5.558162 26 C 3.299844 2.514513 1.523586 2.534755 2.994816 27 C 3.724555 3.582690 2.532715 3.619721 3.661288 28 C 4.385771 4.722856 3.806966 4.766734 4.653833 29 C 4.687432 5.082012 4.350900 5.121835 5.092994 30 C 4.351266 4.392920 3.848365 4.420314 4.634085 31 C 3.660245 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211505 6.628396 7.627682 33 H 1.081162 2.855834 3.585862 4.860544 5.904543 34 H 4.398171 2.662018 1.921868 2.469772 3.061717 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125475 5.740504 5.870847 4.948534 5.668843 37 H 8.625408 6.561839 6.816744 6.309102 7.040286 38 H 10.098923 8.346792 8.551124 8.270986 8.856985 39 H 8.615742 7.279932 6.927908 7.069104 7.210614 40 H 6.837834 5.136461 4.613966 4.607237 4.787263 41 H 4.019445 3.824102 2.724671 3.859931 3.813251 42 H 5.519605 6.130019 5.434766 6.172653 6.057068 43 H 4.996348 5.073721 4.697679 5.095524 5.347246 44 H 2.718734 1.091196 2.188470 2.810000 4.220992 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069171 4.220269 2.783100 2.168432 1.092506 47 H 6.834499 4.706990 3.511145 2.170116 1.092910 48 H 5.863055 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942217 3.762451 2.451143 2.423824 25 C 4.158089 3.762405 2.485259 3.716555 1.401822 26 C 3.860722 6.240604 5.749114 10.280740 6.755624 27 C 4.868213 7.229869 6.544556 10.511701 7.359633 28 C 6.122551 8.522671 7.897233 11.845927 8.739210 29 C 6.573673 8.983931 8.545517 12.897395 9.538583 30 C 5.869203 8.214724 7.958900 12.719311 9.088071 31 C 4.527934 6.853054 6.606899 11.479758 7.760381 32 H 6.768704 7.947571 7.061829 8.905574 7.158336 33 H 5.721195 7.616141 7.214114 11.288159 8.079307 34 H 2.422900 4.170342 3.155134 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825920 2.737536 2.728299 4.581525 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183362 5.881620 4.632053 2.674491 3.407310 40 H 3.779869 4.033607 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264540 9.746004 6.892771 42 H 7.638022 10.050822 9.622082 13.914805 10.608963 43 H 6.515102 8.776844 8.662128 13.614710 9.866076 44 H 3.376575 5.133009 5.001287 9.872368 6.121691 45 H 2.554308 3.921048 3.532121 8.118772 4.475661 46 H 2.763849 4.791633 4.182425 8.565463 5.078067 47 H 2.689321 4.480383 4.393036 9.430283 5.579061 48 H 3.434345 5.703687 5.399192 10.233744 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029838 9.069985 9.021704 7.912363 6.702401 27 C 8.693025 9.599561 9.351459 8.128502 7.044665 28 C 10.075782 10.982453 10.709934 9.465138 8.405910 29 C 10.838893 11.845213 11.698924 10.508774 9.368192 30 C 10.322999 11.429353 11.445987 10.350507 9.120799 31 C 8.969676 10.099949 10.178106 9.135061 7.873473 32 H 7.941595 8.390478 8.112816 7.341121 6.832662 33 H 9.098814 10.063503 10.119939 9.215124 8.157244 34 H 5.100695 5.995084 5.839871 4.722008 3.527777 35 H 6.800798 8.069975 8.397398 7.540827 6.166307 36 H 2.928283 4.248912 5.272154 5.287103 4.290825 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243782 9.035664 8.656317 7.381291 6.398781 42 H 11.916174 12.911440 12.736226 11.525494 10.406917 43 H 11.054663 12.213219 12.312801 11.263162 10.000813 44 H 7.088494 8.245586 8.554956 7.776883 6.541043 45 H 5.419282 6.517923 6.812214 6.091272 4.901691 46 H 6.433152 7.420165 7.299483 6.144448 4.914593 47 H 6.774087 7.930469 8.086527 7.124199 5.812728 48 H 7.825950 8.928225 8.927635 7.816055 6.534587 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616410 5.599612 6.416997 7.179997 7.193844 33 H 3.148720 3.672857 4.081466 4.071346 3.593902 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294802 8.306129 9.593837 10.024556 9.210671 37 H 8.335362 9.139795 10.509601 11.159105 10.518753 38 H 10.049401 10.624552 12.009660 12.843048 12.381080 39 H 8.133804 8.164823 9.447041 10.583130 10.566935 40 H 5.881172 6.106815 7.445586 8.456921 8.301544 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930177 4.986493 4.051489 45 H 3.459966 4.486533 5.711442 6.135411 5.431571 46 H 3.321368 3.651436 4.732411 5.437931 5.220945 47 H 4.003990 4.723035 5.635120 5.956182 5.402029 48 H 2.662835 3.187477 3.923732 4.232049 3.844454 31 32 33 34 35 31 C 0.000000 32 H 6.461385 0.000000 33 H 3.094390 4.161930 0.000000 34 H 4.431121 5.027111 4.973621 0.000000 35 H 2.829544 7.117576 4.765971 3.474297 0.000000 36 H 7.850979 8.752865 8.539048 5.212960 5.205185 37 H 9.141991 8.404778 9.278319 5.630745 6.814901 38 H 11.035603 9.150774 10.906203 7.019718 8.938898 39 H 9.429013 7.387263 9.488392 5.010036 8.078562 40 H 7.113650 6.460554 7.566570 2.739838 5.624309 41 H 3.368901 5.262044 4.237076 3.170741 4.520415 42 H 3.389606 7.959808 4.838316 6.929723 6.060564 43 H 2.135761 7.983197 4.096214 6.552580 4.572747 44 H 2.806690 5.154059 2.676414 3.641912 2.556703 45 H 4.104507 4.599347 3.786178 2.555166 3.024892 46 H 4.246022 7.406214 6.245701 2.639170 3.062187 47 H 4.424282 8.587440 6.821976 3.870535 2.512196 48 H 3.062409 7.870326 5.725517 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305432 0.000000 38 H 4.707907 2.456627 0.000000 39 H 6.301675 4.959124 4.305557 0.000000 40 H 4.763506 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801408 10.082422 7.315681 5.415795 42 H 11.087559 12.242230 13.914581 11.558322 9.475484 43 H 9.723631 11.167236 13.133724 11.531797 9.223280 44 H 6.023653 7.103543 9.054904 8.290284 6.096549 45 H 4.826171 5.525945 7.338598 6.660610 4.587222 46 H 5.803039 6.868187 8.444834 6.372273 4.036939 47 H 5.371093 6.958218 8.858616 7.544183 5.157696 48 H 6.700424 8.105699 9.917321 8.081527 5.697112 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986482 4.529726 0.000000 45 H 4.562570 7.194422 6.082959 1.772368 0.000000 46 H 3.490512 6.393073 6.056210 4.762102 4.404145 47 H 4.891496 6.870121 5.981905 4.903612 4.822736 48 H 3.550662 5.128924 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561524888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000023 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3293 3016. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000037 0.000000621 0.000000267 2 9 0.000000358 0.000001074 0.000000646 3 9 -0.000000325 0.000000450 -0.000000073 4 8 -0.000000093 -0.000000035 -0.000000026 5 7 0.000000608 -0.000000218 0.000000597 6 7 0.000000576 -0.000000500 0.000000041 7 7 0.000001181 -0.000000389 0.000000562 8 7 -0.000000130 0.000000007 -0.000000131 9 7 -0.000000421 -0.000002084 -0.000001110 10 6 0.000000865 -0.000000661 0.000000351 11 6 0.000000748 -0.000000269 0.000000527 12 6 0.000000503 0.000000284 0.000000384 13 6 -0.000000009 0.000000371 0.000000144 14 6 -0.000000166 0.000000623 0.000000130 15 6 -0.000000593 0.000000838 -0.000000066 16 6 -0.000000248 0.000000395 0.000000104 17 6 -0.000000084 0.000000171 0.000000035 18 6 -0.000000134 -0.000000067 -0.000000194 19 6 -0.000000505 -0.000001648 -0.000001068 20 6 -0.000000197 -0.000000536 -0.000000395 21 6 -0.000000084 -0.000000729 -0.000000297 22 6 -0.000000141 -0.000001137 -0.000000541 23 6 -0.000000261 -0.000001369 -0.000000751 24 6 -0.000000432 -0.000001144 -0.000000688 25 6 -0.000000402 -0.000000723 -0.000000583 26 6 0.000000010 0.000000554 0.000000200 27 6 -0.000000176 0.000000402 0.000000080 28 6 -0.000000198 0.000000634 0.000000105 29 6 -0.000000028 0.000000966 0.000000347 30 6 0.000000103 0.000001132 0.000000594 31 6 0.000000126 0.000000928 0.000000472 32 1 0.000000932 -0.000001055 0.000000227 33 1 0.000000841 0.000000262 0.000000638 34 1 -0.000000114 -0.000000144 -0.000000170 35 1 -0.000000010 0.000000897 0.000000341 36 1 -0.000000042 0.000000169 0.000000041 37 1 0.000000056 -0.000000585 -0.000000175 38 1 -0.000000068 -0.000001267 -0.000000545 39 1 -0.000000595 -0.000001285 -0.000000943 40 1 -0.000000464 -0.000000589 -0.000000573 41 1 -0.000000281 0.000000128 -0.000000138 42 1 -0.000000069 0.000001136 0.000000394 43 1 0.000000244 0.000001416 0.000000724 44 1 0.000000589 0.000000434 0.000000624 45 1 0.000000482 0.000000015 0.000000303 46 1 -0.000000699 0.000000539 -0.000000277 47 1 -0.000000695 0.000001004 -0.000000099 48 1 -0.000000596 0.000000985 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000042 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -1.41D-11 DEPred=-1.35D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.54005722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 -0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 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-0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000029 0.000004 NO Predicted change in Energy=-1.511008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976747 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387429 9.359496 -0.035677 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111724 11.204389 5.090345 6 7 0 2.122922 10.931869 5.939930 7 7 0 2.690454 12.624067 4.552356 8 7 0 -0.489790 7.380852 6.490492 9 7 0 3.765627 4.212199 11.970148 10 6 0 3.042704 11.807985 5.577980 11 6 0 1.467081 12.210265 4.272044 12 6 0 -0.110323 10.433977 5.116346 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342995 4.379186 15 6 0 -1.366355 7.119123 3.456259 16 6 0 -1.476127 7.894301 5.808610 17 6 0 -2.183975 7.277369 8.050631 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980447 4.692246 11.259922 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115422 6.360068 10.059235 22 6 0 0.815443 5.786396 10.908631 23 6 0 2.015159 5.281933 10.387159 24 6 0 2.268669 5.359997 9.011459 25 6 0 1.328011 5.933034 8.170798 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300298 9.719486 0.666063 29 6 0 0.336646 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000351 11.863010 6.078384 33 1 0 0.811868 12.606933 3.508983 34 1 0 0.897431 7.979331 5.329611 35 1 0 -2.211485 8.977557 4.142631 36 1 0 -2.733967 7.070043 8.957436 37 1 0 -1.029319 6.766681 10.479628 38 1 0 0.623702 5.733831 11.974870 39 1 0 3.197034 4.969371 8.608659 40 1 0 1.518847 5.987147 7.104864 41 1 0 1.958415 8.674983 2.423759 42 1 0 0.460284 10.822967 -0.974649 43 1 0 -1.568519 11.481844 0.371003 44 1 0 -0.941629 11.084356 4.839492 45 1 0 -0.251110 10.109709 6.148895 46 1 0 -0.485595 6.498871 3.638246 47 1 0 -2.260930 6.517508 3.635832 48 1 0 -1.365844 7.427490 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441520 3.878649 5.595279 2.844487 0.000000 6 N 5.931752 5.179143 6.184674 3.081331 1.348549 7 N 7.626901 5.318744 5.639086 4.496301 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375465 9 N 9.342771 12.683327 13.135217 9.003729 10.161969 10 C 7.212073 5.837245 6.159352 4.060714 2.081057 11 C 6.590541 4.011701 5.246940 3.809286 1.344500 12 C 4.083915 3.009919 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712535 3.806122 5.594978 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972829 5.920001 18 C 2.540625 6.346889 8.769921 4.068076 5.337961 19 C 8.183119 11.567532 12.236234 7.969782 9.163177 20 C 3.979654 7.629976 9.466835 4.744393 6.048683 21 C 4.695207 8.722016 10.824420 6.068593 7.047212 22 C 6.069208 9.946458 11.619641 6.954567 7.955808 23 C 6.759193 10.210619 11.198242 6.756730 7.996745 24 C 6.292590 9.301277 9.892460 5.598773 7.132361 25 C 4.977817 7.982371 8.955961 4.460815 6.109268 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033247 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674676 32 H 7.999574 6.912356 6.800797 4.784150 3.123167 33 H 6.771567 3.403988 5.058937 4.300357 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241014 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036575 6.843723 37 H 4.419059 8.734804 11.356429 6.572859 7.302170 38 H 6.765842 10.809752 12.669231 7.976875 8.806921 39 H 7.118192 9.739807 9.728987 5.785604 7.456709 40 H 4.922037 7.360977 7.944463 3.609811 5.607464 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990265 6.111793 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146611 2.310725 6.150206 3.359381 2.072098 45 H 3.494412 3.840665 6.765622 2.719068 2.043568 46 H 4.204344 4.648683 5.471302 2.622580 5.177057 47 H 3.462161 4.386394 6.569941 3.940152 5.954600 48 H 4.608853 3.467869 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442870 6.431300 0.000000 9 N 9.176926 11.266729 7.627291 0.000000 10 C 1.320828 1.357194 5.736784 9.953814 0.000000 11 C 2.201424 1.321532 5.663398 11.336366 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293510 4.409253 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724075 15 C 5.734170 6.925571 3.169138 10.357304 6.776941 16 C 4.711392 6.427228 1.304398 8.888105 5.982470 17 C 6.029908 8.036490 2.305430 7.756008 7.345656 18 C 5.242466 7.366260 1.377543 6.858406 6.548449 19 C 8.244425 10.391791 6.482176 1.162487 9.106156 20 C 5.631016 7.867920 2.461142 5.389728 6.855019 21 C 6.548299 8.799792 3.730694 4.829853 7.728855 22 C 7.271409 9.522166 4.875026 3.508347 8.344823 23 C 7.191053 9.402547 5.085691 2.591201 8.171500 24 C 6.364062 8.533945 4.248321 3.508870 7.346050 25 C 5.531456 7.727827 2.867753 4.830974 6.646648 26 C 4.017570 4.363368 4.421439 11.335006 4.647100 27 C 4.389686 4.473324 5.177428 11.500557 4.769592 28 C 5.473596 5.047018 6.526683 12.813680 5.614689 29 C 6.165274 5.500887 7.201882 13.904808 6.287135 30 C 5.906980 5.407487 6.683473 13.777980 6.194173 31 C 4.901908 4.858143 5.358666 12.559363 5.423566 32 H 2.100222 2.150303 6.357746 9.659342 1.081906 33 H 3.230202 2.148954 6.155942 12.279559 3.145742 34 H 3.254504 5.039111 1.905309 8.155646 4.395734 35 H 5.082981 6.123228 3.320565 10.940957 6.138245 36 H 6.899885 8.926156 3.349440 7.712874 8.199923 37 H 6.920568 9.125691 4.072039 5.633696 8.125409 38 H 8.104799 10.336370 5.833605 3.491000 9.146974 39 H 6.620212 8.677822 4.888205 3.492308 7.481676 40 H 5.115882 7.206710 2.520812 5.645303 6.207710 41 H 4.181393 4.545554 4.920040 10.691866 4.576078 42 H 7.112498 6.226187 8.275211 14.906217 7.111688 43 H 6.703891 6.076778 7.445128 14.691529 6.962927 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208789 3.749573 46 H 5.635032 6.959951 2.985501 9.629245 6.663194 47 H 6.634275 7.914941 3.468628 10.540145 7.738838 48 H 6.076776 6.932283 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479215 17 C 7.207037 4.782701 4.811568 3.912245 4.669239 18 C 6.669694 4.379744 4.263792 3.667443 4.342919 19 C 10.375033 8.959009 8.918542 8.913519 9.256433 20 C 7.386581 5.359565 5.275882 4.929713 5.473907 21 C 8.379779 6.405381 6.522731 6.142184 6.763156 22 C 9.259320 7.483824 7.588292 7.339740 7.878722 23 C 9.257257 7.670900 7.619828 7.537241 7.927628 24 C 8.368439 6.824718 6.587683 6.593357 6.867909 25 C 7.390755 5.626453 5.332550 5.231806 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724541 3.582691 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351271 4.392920 3.848364 4.420314 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628394 7.627682 33 H 1.081162 2.855835 3.585849 4.860541 5.904532 34 H 4.398154 2.662018 1.921868 2.469773 3.061721 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125490 5.740516 5.870851 4.948534 5.668838 37 H 8.625469 6.561890 6.816773 6.309112 7.040278 38 H 10.098961 8.346827 8.551143 8.270992 8.856980 39 H 8.615655 7.279889 6.927881 7.069098 7.210629 40 H 6.837744 5.136409 4.613931 4.607230 4.787283 41 H 4.019426 3.824103 2.724671 3.859930 3.813247 42 H 5.519604 6.130019 5.434766 6.172652 6.057063 43 H 4.996357 5.073721 4.697679 5.095525 5.347243 44 H 2.718741 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069157 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706991 3.511144 2.170116 1.092910 48 H 5.863048 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755624 27 C 4.868212 7.229869 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845922 8.739208 29 C 6.573673 8.983932 8.545518 12.897391 9.538582 30 C 5.869204 8.214727 7.958901 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479756 7.760382 32 H 6.768696 7.947562 7.061812 8.905525 7.158310 33 H 5.721198 7.616160 7.214118 11.288137 8.079304 34 H 2.422901 4.170343 3.155134 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.745999 6.892769 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776849 8.662130 13.614708 9.866077 44 H 3.376585 5.133028 5.001300 9.872368 6.121700 45 H 2.554309 3.921060 3.532129 8.118771 4.475666 46 H 2.763849 4.791628 4.182426 8.565470 5.078070 47 H 2.689319 4.480374 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233750 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029853 9.069996 9.021702 7.912347 6.702384 27 C 8.693037 9.599571 9.351456 8.128484 7.044647 28 C 10.075794 10.982463 10.709931 9.465121 8.405893 29 C 10.838905 11.845224 11.698921 10.508758 9.368176 30 C 10.323014 11.429364 11.445986 10.350492 9.120784 31 C 8.969691 10.099961 10.178105 9.135047 7.873458 32 H 7.941607 8.390480 8.112774 7.341037 6.832584 33 H 9.098845 10.063525 10.119923 9.215074 8.157196 34 H 5.100708 5.995094 5.839868 4.721992 3.527757 35 H 6.800803 8.069979 8.397398 7.540823 6.166302 36 H 2.928276 4.248909 5.272158 5.287111 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243793 9.035672 8.656313 7.381272 6.398762 42 H 11.916186 12.911450 12.736223 11.525478 10.406901 43 H 11.054678 12.213231 12.312799 11.263148 10.000799 44 H 7.088527 8.245613 8.554958 7.776863 6.541023 45 H 5.419314 6.517949 6.812215 6.091250 4.901666 46 H 6.433148 7.420164 7.299489 6.144463 4.914608 47 H 6.774075 7.930461 8.086532 7.124217 5.812747 48 H 7.825949 8.928225 8.927640 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616424 5.599633 6.417024 7.180024 7.193867 33 H 3.148702 3.672825 4.081434 4.071325 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024558 9.210675 37 H 8.335389 9.139820 10.509625 11.159130 10.518781 38 H 10.049420 10.624569 12.009677 12.843066 12.381099 39 H 8.133777 8.164793 9.447012 10.583102 10.566909 40 H 5.881139 6.106780 7.445554 8.456891 8.301516 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991592 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732404 5.437925 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461401 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027100 4.973601 0.000000 35 H 2.829545 7.117576 4.765978 3.474297 0.000000 36 H 7.850983 8.752857 8.539071 5.212962 5.205185 37 H 9.142019 8.404825 9.278383 5.630768 6.814911 38 H 11.035622 9.150800 10.906245 7.019734 8.938905 39 H 9.428987 7.387142 9.488312 5.010009 8.078555 40 H 7.113621 6.460440 7.566488 2.739795 5.624301 41 H 3.368901 5.262062 4.237040 3.170741 4.520414 42 H 3.389606 7.959839 4.838295 6.929723 6.060564 43 H 2.135761 7.983220 4.096216 6.552580 4.572749 44 H 2.806687 5.154058 2.676424 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024886 46 H 4.246018 7.406212 6.245682 2.639174 3.062187 47 H 4.424281 8.587438 6.821970 3.870537 2.512197 48 H 3.062406 7.870333 5.725503 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305411 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305557 0.000000 40 H 4.763519 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801431 10.082438 7.315649 5.415757 42 H 11.087560 12.242256 13.914599 11.558295 9.475455 43 H 9.723635 11.167264 13.133743 11.531772 9.223253 44 H 6.023674 7.103600 9.054943 8.290246 6.096506 45 H 4.826184 5.526001 7.338637 6.660571 4.587171 46 H 5.803034 6.868178 8.444829 6.372294 4.036966 47 H 5.371082 6.958196 8.858601 7.544210 5.157730 48 H 6.700419 8.105695 9.917318 8.081541 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986478 4.529722 0.000000 45 H 4.562574 7.194422 6.082956 1.772368 0.000000 46 H 3.490505 6.393066 6.056205 4.762104 4.404146 47 H 4.891492 6.870118 5.981904 4.903616 4.822735 48 H 3.550661 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564517891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000024 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3610 3364. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2866 33. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 0.000000625 0.000000217 2 9 0.000000275 0.000001094 0.000000668 3 9 -0.000000381 0.000000480 -0.000000039 4 8 -0.000000147 0.000000003 -0.000000171 5 7 0.000000617 -0.000000027 0.000000148 6 7 0.000000872 -0.000000663 0.000000582 7 7 0.000000665 -0.000000598 0.000000491 8 7 -0.000000193 0.000000047 -0.000000160 9 7 -0.000000407 -0.000002088 -0.000001099 10 6 0.000000866 -0.000000690 0.000000185 11 6 0.000001046 0.000000232 0.000000537 12 6 0.000000370 0.000000018 0.000000386 13 6 0.000000096 0.000000267 0.000000189 14 6 -0.000000146 0.000000630 0.000000169 15 6 -0.000000548 0.000000771 -0.000000088 16 6 -0.000000109 0.000000460 -0.000000015 17 6 -0.000000055 0.000000213 0.000000014 18 6 -0.000000217 -0.000000168 -0.000000006 19 6 -0.000000571 -0.000001645 -0.000001123 20 6 -0.000000207 -0.000000518 -0.000000319 21 6 -0.000000069 -0.000000716 -0.000000336 22 6 0.000000008 -0.000001149 -0.000000601 23 6 -0.000000316 -0.000001337 -0.000000688 24 6 -0.000000488 -0.000001169 -0.000000669 25 6 -0.000000328 -0.000000804 -0.000000547 26 6 0.000000016 0.000000572 0.000000267 27 6 -0.000000123 0.000000414 0.000000002 28 6 -0.000000175 0.000000608 0.000000120 29 6 -0.000000053 0.000000984 0.000000380 30 6 0.000000162 0.000001132 0.000000474 31 6 0.000000155 0.000000938 0.000000461 32 1 0.000000898 -0.000001082 0.000000228 33 1 0.000000865 0.000000183 0.000000762 34 1 -0.000000199 -0.000000098 -0.000000140 35 1 -0.000000021 0.000000899 0.000000349 36 1 0.000000015 0.000000153 0.000000064 37 1 0.000000059 -0.000000509 -0.000000183 38 1 -0.000000044 -0.000001220 -0.000000559 39 1 -0.000000634 -0.000001328 -0.000000943 40 1 -0.000000518 -0.000000624 -0.000000615 41 1 -0.000000267 0.000000131 -0.000000136 42 1 -0.000000066 0.000001127 0.000000416 43 1 0.000000239 0.000001409 0.000000740 44 1 0.000000606 0.000000460 0.000000563 45 1 0.000000482 0.000000037 0.000000416 46 1 -0.000000721 0.000000544 -0.000000288 47 1 -0.000000715 0.000001002 -0.000000094 48 1 -0.000000598 0.000001000 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000060 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= 5.14D-11 DEPred=-1.51D-11 R=-3.40D+00 Trust test=-3.40D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-7.01706698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.951256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964496 7.976754 6.695597 2 9 0 -1.994333 10.815290 2.800159 3 9 0 2.387448 9.359519 -0.035666 4 8 0 1.081012 8.426307 4.480076 5 7 0 1.111710 11.204398 5.090344 6 7 0 2.122925 10.931877 5.939909 7 7 0 2.690409 12.624111 4.552358 8 7 0 -0.489787 7.380841 6.490488 9 7 0 3.765612 4.212169 11.970147 10 6 0 3.042688 11.808014 5.577961 11 6 0 1.467038 12.210296 4.272058 12 6 0 -0.110327 10.433969 5.116350 13 6 0 -0.055209 9.193687 4.184461 14 6 0 -1.352943 8.342985 4.379182 15 6 0 -1.366338 7.119111 3.456256 16 6 0 -1.476122 7.894292 5.808606 17 6 0 -2.183969 7.277379 8.050632 18 6 0 -0.864727 7.031732 7.769225 19 6 0 2.980435 4.692223 11.259921 20 6 0 0.122833 6.437032 8.679356 21 6 0 -0.115392 6.360129 10.059243 22 6 0 0.815470 5.786451 10.908640 23 6 0 2.015152 5.281917 10.387159 24 6 0 2.268634 5.359918 9.011450 25 6 0 1.327980 5.932962 8.170789 26 6 0 0.069232 9.646552 2.735067 27 6 0 1.185635 9.289133 1.978597 28 6 0 1.300312 9.719499 0.666070 29 6 0 0.336658 10.505367 0.054538 30 6 0 -0.781836 10.868903 0.796899 31 6 0 -0.894623 10.438571 2.108514 32 1 0 4.000342 11.863043 6.078351 33 1 0 0.811807 12.606969 3.509016 34 1 0 0.897437 7.979326 5.329611 35 1 0 -2.211480 8.977542 4.142623 36 1 0 -2.733959 7.070057 8.957440 37 1 0 -1.029261 6.766800 10.479640 38 1 0 0.623752 5.733936 11.974886 39 1 0 3.196973 4.969236 8.608643 40 1 0 1.518793 5.987027 7.104848 41 1 0 1.958430 8.674996 2.423766 42 1 0 0.460297 10.822979 -0.974642 43 1 0 -1.568515 11.481840 0.371004 44 1 0 -0.941641 11.084339 4.839500 45 1 0 -0.251106 10.109698 6.148899 46 1 0 -0.485576 6.498862 3.638248 47 1 0 -2.260912 6.517494 3.635825 48 1 0 -1.365822 7.427478 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916599 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634303 4.241120 4.792660 0.000000 5 N 5.441505 3.878640 5.595272 2.844496 0.000000 6 N 5.931751 5.179134 6.184641 3.081327 1.348549 7 N 7.626884 5.318725 5.639088 4.496326 2.190275 8 N 2.553697 5.260953 7.401644 2.757202 4.375475 9 N 9.342769 12.683329 13.135224 9.003733 10.161995 10 C 7.212068 5.837230 6.159324 4.060722 2.081057 11 C 6.590517 4.011685 5.246959 3.809312 1.344501 12 C 4.083896 3.009921 5.825513 2.419678 1.444857 13 C 4.031213 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874926 2.437469 3.842909 15 C 3.712545 3.806124 5.594985 2.957446 5.049805 16 C 1.734592 4.225106 7.157484 2.930352 4.262578 17 C 1.713029 6.334055 9.519527 4.972827 5.919990 18 C 2.540625 6.346884 8.769923 4.068076 5.337962 19 C 8.183117 11.567534 12.236240 7.969786 9.163200 20 C 3.979654 7.629973 9.466838 4.744394 6.048691 21 C 4.695208 8.721994 10.824405 6.068573 7.047175 22 C 6.069209 9.946440 11.619628 6.954552 7.955782 23 C 6.759191 10.210619 11.198247 6.756733 7.996764 24 C 6.292587 9.301296 9.892484 5.598798 7.132425 25 C 4.977813 7.982390 8.955985 4.460844 6.109333 26 C 5.260943 2.372442 3.624015 2.357488 3.010145 27 C 6.418412 3.621645 2.346607 2.648171 3.654678 28 C 7.588211 4.075509 1.343088 4.033246 4.670620 29 C 7.835507 3.614969 2.350925 4.945901 5.142830 30 C 6.922656 2.342237 3.607737 4.796067 4.704438 31 C 5.602343 1.352646 4.066184 3.684650 3.674666 32 H 7.999576 6.912341 6.800755 4.784154 3.123166 33 H 6.771533 3.403970 5.058987 4.300391 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241026 35 H 2.843640 2.286193 6.225283 3.355329 4.111040 36 H 2.447689 7.244717 10.599359 6.036572 6.843710 37 H 4.419062 8.734762 11.356397 6.572822 7.302092 38 H 6.765844 10.809724 12.669208 7.976849 8.806870 39 H 7.118188 9.739840 9.729029 5.785646 7.456808 40 H 4.922030 7.361013 7.944508 3.609871 5.607575 41 H 6.555248 4.510749 2.588713 2.249471 3.771663 42 H 8.869204 4.502709 2.595631 5.990264 6.111782 43 H 7.364432 2.554682 4.507690 5.765478 5.434404 44 H 4.146580 2.310727 6.150210 3.359381 2.072097 45 H 3.494397 3.840672 6.765618 2.719065 2.043569 46 H 4.204354 4.648687 5.471313 2.622578 5.177062 47 H 3.462178 4.386394 6.569947 3.940150 5.954601 48 H 4.608862 3.467873 4.877596 3.358344 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442888 6.431320 0.000000 9 N 9.176964 11.266784 7.627290 0.000000 10 C 1.320828 1.357194 5.736806 9.953870 0.000000 11 C 2.201424 1.321532 5.663412 11.336404 2.085638 12 C 2.431784 3.599852 3.369546 10.035349 3.470243 13 C 3.293504 4.409261 2.965304 10.001555 4.286434 14 C 4.606505 5.891242 2.475555 10.044202 5.724078 15 C 5.734167 6.925580 3.169134 10.357295 6.776942 16 C 4.711401 6.427233 1.304397 8.888104 5.982479 17 C 6.029912 8.036481 2.305430 7.756005 7.345658 18 C 5.242479 7.366269 1.377543 6.858405 6.548465 19 C 8.244461 10.391841 6.482175 1.162487 9.106208 20 C 5.631036 7.867941 2.461142 5.389727 6.855045 21 C 6.548271 8.799760 3.730688 4.829853 7.728829 22 C 7.271391 9.522148 4.875022 3.508347 8.344810 23 C 7.191084 9.402589 5.085690 2.591201 8.171546 24 C 6.364144 8.534043 4.248324 3.508869 7.346152 25 C 5.531538 7.727919 2.867759 4.830973 6.646745 26 C 4.017552 4.363367 4.421440 11.335009 4.647085 27 C 4.389660 4.473329 5.177430 11.500562 4.769573 28 C 5.473566 5.047016 6.526685 12.813686 5.614663 29 C 6.165246 5.500874 7.201884 13.904813 6.287105 30 C 5.906958 5.407468 6.683474 13.777984 6.194147 31 C 4.901891 4.858129 5.358667 12.559367 5.423546 32 H 2.100222 2.150303 6.357771 9.659412 1.081906 33 H 3.230202 2.148954 6.155951 12.279592 3.145742 34 H 3.254511 5.039137 1.905311 8.155649 4.395751 35 H 5.082984 6.123223 3.320565 10.940957 6.138244 36 H 6.899888 8.926143 3.349440 7.712869 8.199924 37 H 6.920499 9.125608 4.072028 5.633698 8.125335 38 H 8.104755 10.336319 5.833599 3.490999 9.146929 39 H 6.620332 8.677970 4.888211 3.492307 7.481826 40 H 5.116014 7.206856 2.520822 5.645304 6.207860 41 H 4.181367 4.545570 4.920044 10.691872 4.576064 42 H 7.112468 6.226171 8.275212 14.906223 7.111655 43 H 6.703871 6.076754 7.445128 14.691532 6.962900 44 H 3.259710 3.955393 4.079930 10.964993 4.116297 45 H 2.521047 4.186135 2.760491 9.208789 3.749577 46 H 5.635028 6.959968 2.985495 9.629232 6.663200 47 H 6.634275 7.914947 3.468625 10.540135 7.738842 48 H 6.076766 6.932287 4.175758 11.318390 6.976618 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380065 1.552338 0.000000 14 C 4.787470 2.541600 1.563881 0.000000 15 C 5.883342 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965564 2.518981 1.503247 2.479215 17 C 7.207021 4.782684 4.811562 3.912246 4.669247 18 C 6.669695 4.379735 4.263789 3.667442 4.342920 19 C 10.375067 8.959013 8.918545 8.913518 9.256425 20 C 7.386592 5.359560 5.275881 4.929713 5.473905 21 C 8.379740 6.405341 6.522709 6.142177 6.763162 22 C 9.259295 7.483792 7.588275 7.339734 7.878724 23 C 9.257285 7.670901 7.619829 7.537240 7.927620 24 C 8.368517 6.824753 6.587705 6.593361 6.867893 25 C 7.390830 5.626490 5.332574 5.231810 5.558158 26 C 3.299847 2.514513 1.523586 2.534755 2.994817 27 C 3.724560 3.582689 2.532715 3.619722 3.661289 28 C 4.385774 4.722855 3.806966 4.766734 4.653835 29 C 4.687433 5.082011 4.350900 5.121835 5.092996 30 C 4.351264 4.392920 3.848365 4.420314 4.634087 31 C 3.660243 3.108411 2.562013 3.123696 3.613550 32 H 3.130640 4.457050 5.211505 6.628397 7.627682 33 H 1.081162 2.855833 3.585866 4.860545 5.904548 34 H 4.398178 2.662018 1.921868 2.469772 3.061716 35 H 4.898872 2.735721 2.167480 1.093485 2.153864 36 H 8.125468 5.740498 5.870846 4.948535 5.668846 37 H 8.625383 6.561818 6.816732 6.309098 7.040289 38 H 10.098907 8.346777 8.551115 8.270984 8.856987 39 H 8.615776 7.279948 6.927919 7.069106 7.210607 40 H 6.837869 5.136482 4.613980 4.607240 4.787255 41 H 4.019452 3.824101 2.724671 3.859932 3.813252 42 H 5.519605 6.130018 5.434766 6.172653 6.057070 43 H 4.996344 5.073721 4.697679 5.095524 5.347247 44 H 2.718732 1.091196 2.188470 2.809998 4.220991 45 H 3.299555 1.091388 2.176343 2.732621 4.175845 46 H 6.069176 4.220269 2.783100 2.168432 1.092506 47 H 6.834501 4.706990 3.511145 2.170116 1.092910 48 H 5.863058 4.236843 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607089 5.695922 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025702 2.501347 3.715869 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423367 23 C 6.322708 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942216 3.762450 2.451143 2.423824 25 C 4.158090 3.762403 2.485259 3.716555 1.401822 26 C 3.860722 6.240603 5.749113 10.280740 6.755624 27 C 4.868213 7.229869 6.544556 10.511702 7.359633 28 C 6.122552 8.522671 7.897233 11.845927 8.739210 29 C 6.573673 8.983930 8.545517 12.897396 9.538582 30 C 5.869203 8.214723 7.958899 12.719311 9.088070 31 C 4.527933 6.853052 6.606898 11.479758 7.760380 32 H 6.768708 7.947573 7.061835 8.905591 7.158345 33 H 5.721193 7.616133 7.214112 11.288166 8.079308 34 H 2.422901 4.170341 3.155134 7.093131 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215254 6.603772 2.939271 37 H 4.825918 2.737539 2.728298 4.581524 2.162658 38 H 6.862916 5.066091 4.646227 2.674003 3.406726 39 H 6.183363 5.881618 4.632053 2.674490 3.407309 40 H 3.779870 4.033604 2.685883 4.591029 2.151809 41 H 4.884955 7.125618 6.264540 9.746005 6.892772 42 H 7.638022 10.050821 9.622081 13.914805 10.608962 43 H 6.515101 8.776842 8.662127 13.614710 9.866075 44 H 3.376571 5.133001 5.001282 9.872367 6.121688 45 H 2.554307 3.921043 3.532118 8.118771 4.475658 46 H 2.763849 4.791635 4.182425 8.565459 5.078066 47 H 2.689321 4.480388 4.393037 9.430280 5.579061 48 H 3.434345 5.703689 5.399192 10.233740 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029832 9.069980 9.021704 7.912369 6.702408 27 C 8.693019 9.599556 9.351460 8.128508 7.044671 28 C 10.075777 10.982448 10.709935 9.465144 8.405917 29 C 10.838887 11.845209 11.698924 10.508780 9.368198 30 C 10.322994 11.429348 11.445988 10.350513 9.120805 31 C 8.969670 10.099944 10.178106 9.135067 7.873478 32 H 7.941589 8.390475 8.112831 7.341153 6.832692 33 H 9.098801 10.063494 10.119945 9.215144 8.157263 34 H 5.100690 5.995080 5.839871 4.722014 3.527785 35 H 6.800796 8.069974 8.397398 7.540829 6.166309 36 H 2.928286 4.248914 5.272152 5.287100 4.290821 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243777 9.035659 8.656317 7.381297 6.398788 42 H 11.916168 12.911435 12.736226 11.525500 10.406923 43 H 11.054657 12.213214 12.312801 11.263167 10.000818 44 H 7.088481 8.245575 8.554954 7.776891 6.541051 45 H 5.419268 6.517912 6.812212 6.091280 4.901701 46 H 6.433154 7.420166 7.299480 6.144442 4.914586 47 H 6.774092 7.930472 8.086525 7.124192 5.812721 48 H 7.825951 8.928225 8.927633 7.816050 6.534583 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616405 5.599605 6.416987 7.179986 7.193836 33 H 3.148727 3.672868 4.081477 4.071353 3.593904 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294801 8.306128 9.593836 10.024555 9.210670 37 H 8.335351 9.139785 10.509591 11.159094 10.518743 38 H 10.049393 10.624544 12.009652 12.843040 12.381072 39 H 8.133815 8.164834 9.447052 10.583141 10.566945 40 H 5.881185 6.106828 7.445599 8.456933 8.301555 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930178 4.986494 4.051490 45 H 3.459967 4.486533 5.711442 6.135411 5.431572 46 H 3.321370 3.651438 4.732414 5.437934 5.220947 47 H 4.003990 4.723037 5.635122 5.956183 5.402030 48 H 2.662835 3.187477 3.923733 4.232051 3.844456 31 32 33 34 35 31 C 0.000000 32 H 6.461379 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027116 4.973628 0.000000 35 H 2.829544 7.117576 4.765969 3.474297 0.000000 36 H 7.850977 8.752867 8.539038 5.212959 5.205185 37 H 9.141980 8.404758 9.278293 5.630736 6.814897 38 H 11.035595 9.150761 10.906186 7.019712 8.938896 39 H 9.429023 7.387311 9.488423 5.010046 8.078565 40 H 7.113661 6.460600 7.566602 2.739855 5.624312 41 H 3.368901 5.262038 4.237089 3.170741 4.520415 42 H 3.389606 7.959797 4.838323 6.929723 6.060563 43 H 2.135761 7.983188 4.096213 6.552580 4.572747 44 H 2.806691 5.154059 2.676410 3.641912 2.556702 45 H 4.104508 4.599349 3.786177 2.555165 3.024894 46 H 4.246023 7.406214 6.245709 2.639168 3.062188 47 H 4.424282 8.587441 6.821979 3.870534 2.512196 48 H 3.062410 7.870324 5.725522 3.736728 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305440 0.000000 38 H 4.707910 2.456627 0.000000 39 H 6.301671 4.959124 4.305556 0.000000 40 H 4.763501 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801399 10.082415 7.315692 5.415809 42 H 11.087558 12.242220 13.914573 11.558333 9.475495 43 H 9.723629 11.167225 13.133716 11.531807 9.223290 44 H 6.023644 7.103521 9.054888 8.290298 6.096567 45 H 4.826165 5.525922 7.338582 6.660625 4.587243 46 H 5.803042 6.868190 8.444836 6.372265 4.036928 47 H 5.371098 6.958228 8.858622 7.544172 5.157682 48 H 6.700427 8.105701 9.917322 8.081521 5.697105 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986484 4.529728 0.000000 45 H 4.562569 7.194422 6.082960 1.772368 0.000000 46 H 3.490515 6.393076 6.056212 4.762101 4.404144 47 H 4.891498 6.870123 5.981906 4.903610 4.822737 48 H 3.550662 5.128926 4.541802 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303223 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561071156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000034 0.000011 -0.000017 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3165 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 0.000000629 0.000000276 2 9 0.000000383 0.000001065 0.000000638 3 9 -0.000000310 0.000000441 -0.000000082 4 8 -0.000000085 -0.000000041 0.000000014 5 7 0.000000647 -0.000000236 0.000000703 6 7 0.000000473 -0.000000457 -0.000000111 7 7 0.000001306 -0.000000300 0.000000539 8 7 -0.000000096 -0.000000017 -0.000000090 9 7 -0.000000435 -0.000002077 -0.000001122 10 6 0.000000862 -0.000000702 0.000000434 11 6 0.000000618 -0.000000434 0.000000533 12 6 0.000000559 0.000000363 0.000000385 13 6 -0.000000023 0.000000406 0.000000145 14 6 -0.000000166 0.000000612 0.000000118 15 6 -0.000000609 0.000000851 -0.000000067 16 6 -0.000000289 0.000000377 0.000000176 17 6 -0.000000073 0.000000162 0.000000026 18 6 -0.000000101 -0.000000039 -0.000000274 19 6 -0.000000404 -0.000001700 -0.000000977 20 6 -0.000000208 -0.000000528 -0.000000444 21 6 -0.000000115 -0.000000721 -0.000000274 22 6 -0.000000227 -0.000001109 -0.000000510 23 6 -0.000000239 -0.000001382 -0.000000762 24 6 -0.000000426 -0.000001127 -0.000000758 25 6 -0.000000410 -0.000000704 -0.000000622 26 6 0.000000003 0.000000548 0.000000181 27 6 -0.000000188 0.000000396 0.000000102 28 6 -0.000000206 0.000000647 0.000000093 29 6 -0.000000027 0.000000961 0.000000341 30 6 0.000000092 0.000001129 0.000000625 31 6 0.000000116 0.000000932 0.000000472 32 1 0.000000961 -0.000001044 0.000000235 33 1 0.000000843 0.000000284 0.000000612 34 1 -0.000000103 -0.000000149 -0.000000183 35 1 -0.000000007 0.000000898 0.000000336 36 1 -0.000000060 0.000000171 0.000000040 37 1 0.000000055 -0.000000602 -0.000000178 38 1 -0.000000081 -0.000001276 -0.000000530 39 1 -0.000000579 -0.000001278 -0.000000952 40 1 -0.000000457 -0.000000581 -0.000000550 41 1 -0.000000286 0.000000127 -0.000000137 42 1 -0.000000070 0.000001138 0.000000389 43 1 0.000000246 0.000001417 0.000000720 44 1 0.000000589 0.000000421 0.000000642 45 1 0.000000483 0.000000011 0.000000264 46 1 -0.000000693 0.000000538 -0.000000274 47 1 -0.000000690 0.000001002 -0.000000101 48 1 -0.000000596 0.000000979 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000066 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -5.91D-12 DEPred=-2.95D-11 R= 2.00D-01 Trust test= 2.00D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-8.58390616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791272D-03 Quartic linear search produced a step of -0.41870. Iteration 1 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 -0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 -0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 -0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 -0.00000 0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 -0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 -0.00000 0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 -0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 -0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 -0.00000 0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 -0.00000 0.00000 -0.00000 2.64906 R35 2.61649 0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 -0.00000 0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 -0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 0.00000 2.04963 R39 2.64758 0.00000 -0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 -0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 -0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 -0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 -0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 -0.00000 -0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 -0.00000 0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 -0.00000 0.00000 2.25675 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 0.00000 1.95973 A9 2.00997 -0.00000 -0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 -0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 -0.00000 -0.00000 -0.00000 1.96622 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 -0.00000 0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 -0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 -0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 -0.00000 0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 -0.00000 0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 -0.00000 0.00000 1.91399 A26 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 -0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 -0.00000 0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 -0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 -0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 -0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 -0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 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2.09374 A58 2.09505 0.00000 0.00000 -0.00000 0.00000 2.09505 A59 2.09439 -0.00000 -0.00000 0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 -0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 -0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 -0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 -0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 -0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 0.00000 2.06230 A76 2.10108 0.00000 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-3.12469 D28 0.01365 0.00000 -0.00000 0.00000 -0.00000 0.01365 D29 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D30 0.92799 -0.00000 -0.00001 0.00000 -0.00000 0.92799 D31 3.04410 -0.00000 -0.00001 0.00000 -0.00000 3.04409 D32 -1.12550 -0.00000 -0.00001 0.00000 -0.00000 -1.12550 D33 3.05625 -0.00000 -0.00000 0.00000 -0.00000 3.05624 D34 -1.11083 -0.00000 -0.00000 0.00000 -0.00000 -1.11083 D35 1.00276 -0.00000 -0.00000 0.00000 -0.00000 1.00276 D36 -1.13862 -0.00000 -0.00000 0.00000 -0.00000 -1.13863 D37 0.97748 0.00000 -0.00000 0.00000 -0.00000 0.97748 D38 3.09107 -0.00000 -0.00000 0.00000 -0.00000 3.09107 D39 -1.05447 0.00000 -0.00000 -0.00000 -0.00000 -1.05447 D40 1.07383 -0.00000 -0.00000 -0.00000 -0.00000 1.07383 D41 3.13822 0.00000 -0.00000 0.00000 -0.00000 3.13822 D42 3.11843 -0.00000 -0.00000 -0.00000 -0.00000 3.11843 D43 -1.03645 -0.00000 -0.00000 -0.00000 -0.00000 -1.03645 D44 1.02793 0.00000 -0.00000 -0.00000 -0.00000 1.02793 D45 1.01224 -0.00000 -0.00000 -0.00000 -0.00000 1.01223 D46 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 D47 -1.07826 0.00000 -0.00000 -0.00000 -0.00000 -1.07826 D48 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01180 D49 -3.13816 0.00000 0.00000 0.00000 0.00000 -3.13816 D50 2.06941 -0.00000 0.00000 0.00000 0.00000 2.06941 D51 -1.05695 -0.00000 0.00000 0.00000 0.00000 -1.05695 D52 -2.11145 0.00000 0.00000 0.00000 0.00000 -2.11145 D53 1.04538 0.00000 0.00000 0.00000 0.00000 1.04538 D54 1.00736 0.00000 -0.00000 0.00000 -0.00000 1.00736 D55 3.10232 0.00000 -0.00000 0.00000 -0.00000 3.10232 D56 -1.09027 0.00000 -0.00000 0.00000 -0.00000 -1.09027 D57 -1.13030 -0.00000 -0.00000 0.00000 -0.00000 -1.13030 D58 0.96466 -0.00000 -0.00000 0.00000 -0.00000 0.96465 D59 3.05525 -0.00000 -0.00000 0.00000 -0.00000 3.05525 D60 3.08705 0.00000 -0.00000 0.00000 -0.00000 3.08705 D61 -1.10118 -0.00000 -0.00000 0.00000 -0.00000 -1.10118 D62 0.98942 0.00000 -0.00000 0.00000 -0.00000 0.98942 D63 2.36324 0.00000 0.00001 0.00000 0.00001 2.36325 D64 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-0.00000 0.00000 0.00487 D101 -3.12679 -0.00000 -0.00000 -0.00000 -0.00000 -3.12679 D102 0.01503 -0.00000 -0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 -0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 -0.00000 0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 -0.00000 0.00000 0.00000 3.12697 D107 -3.13850 0.00000 -0.00000 0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 -0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D116 -3.14120 0.00000 -0.00000 0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 -0.00000 0.00000 0.00079 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.205070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976746 6.695596 2 9 0 -1.994332 10.815296 2.800161 3 9 0 2.387439 9.359508 -0.035671 4 8 0 1.081009 8.426307 4.480075 5 7 0 1.111717 11.204394 5.090344 6 7 0 2.122925 10.931872 5.939916 7 7 0 2.690429 12.624093 4.552357 8 7 0 -0.489788 7.380847 6.490490 9 7 0 3.765619 4.212185 11.970148 10 6 0 3.042696 11.808001 5.577967 11 6 0 1.467056 12.210284 4.272053 12 6 0 -0.110325 10.433973 5.116349 13 6 0 -0.055211 9.193689 4.184462 14 6 0 -1.352947 8.342990 4.379184 15 6 0 -1.366346 7.119117 3.456257 16 6 0 -1.476125 7.894296 5.808608 17 6 0 -2.183973 7.277370 8.050630 18 6 0 -0.864729 7.031731 7.769225 19 6 0 2.980441 4.692235 11.259922 20 6 0 0.122832 6.437033 8.679355 21 6 0 -0.115405 6.360104 10.059240 22 6 0 0.815459 5.786429 10.908636 23 6 0 2.015155 5.281925 10.387159 24 6 0 2.268649 5.359952 9.011454 25 6 0 1.327992 5.932992 8.170793 26 6 0 0.069229 9.646552 2.735067 27 6 0 1.185629 9.289129 1.978595 28 6 0 1.300306 9.719493 0.666067 29 6 0 0.336653 10.505363 0.054536 30 6 0 -0.781838 10.868903 0.796899 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000348 11.863028 6.078362 33 1 0 0.811832 12.606955 3.509003 34 1 0 0.897434 7.979328 5.329612 35 1 0 -2.211482 8.977550 4.142627 36 1 0 -2.733964 7.070043 8.957436 37 1 0 -1.029285 6.766750 10.479635 38 1 0 0.623732 5.733894 11.974879 39 1 0 3.196999 4.969294 8.608650 40 1 0 1.518815 5.987076 7.104854 41 1 0 1.958423 8.674990 2.423763 42 1 0 0.460292 10.822974 -0.974645 43 1 0 -1.568516 11.481842 0.371005 44 1 0 -0.941635 11.084347 4.839498 45 1 0 -0.251107 10.109703 6.148898 46 1 0 -0.485585 6.498866 3.638247 47 1 0 -2.260920 6.517501 3.635827 48 1 0 -1.365831 7.427485 2.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441515 3.878643 5.595275 2.844492 0.000000 6 N 5.931756 5.179137 6.184653 3.081328 1.348549 7 N 7.626895 5.318732 5.639088 4.496316 2.190276 8 N 2.553697 5.260953 7.401642 2.757201 4.375470 9 N 9.342769 12.683327 13.135220 9.003730 10.161983 10 C 7.212075 5.837236 6.159335 4.060719 2.081057 11 C 6.590531 4.011691 5.246952 3.809302 1.344501 12 C 4.083908 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712539 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334060 9.519526 4.972828 5.919998 18 C 2.540625 6.346886 8.769922 4.068076 5.337963 19 C 8.183118 11.567532 12.236237 7.969784 9.163189 20 C 3.979654 7.629974 9.466836 4.744393 6.048688 21 C 4.695208 8.722002 10.824410 6.068581 7.047190 22 C 6.069209 9.946447 11.619633 6.954557 7.955792 23 C 6.759192 10.210618 11.198244 6.756731 7.996755 24 C 6.292588 9.301288 9.892473 5.598787 7.132398 25 C 4.977815 7.982382 8.955975 4.460832 6.109306 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033246 4.670623 29 C 7.835509 3.614970 2.350925 4.945901 5.142834 30 C 6.922660 2.342237 3.607737 4.796067 4.704442 31 C 5.602348 1.352646 4.066185 3.684650 3.674670 32 H 7.999580 6.912346 6.800771 4.784152 3.123167 33 H 6.771551 3.403976 5.058969 4.300378 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241021 35 H 2.843641 2.286194 6.225282 3.355329 4.111041 36 H 2.447688 7.244723 10.599358 6.036574 6.843721 37 H 4.419061 8.734779 11.356410 6.572836 7.302124 38 H 6.765843 10.809735 12.669217 7.976859 8.806890 39 H 7.118190 9.739826 9.729011 5.785628 7.456766 40 H 4.922032 7.360998 7.944489 3.609846 5.607529 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869205 4.502709 2.595631 5.990264 6.111786 43 H 7.364436 2.554682 4.507690 5.765478 5.434408 44 H 4.146597 2.310726 6.150209 3.359381 2.072097 45 H 3.494408 3.840669 6.765620 2.719066 2.043569 46 H 4.204348 4.648685 5.471308 2.622579 5.177060 47 H 3.462168 4.386394 6.569943 3.940151 5.954600 48 H 4.608857 3.467871 4.877593 3.358345 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431311 0.000000 9 N 9.176946 11.266759 7.627291 0.000000 10 C 1.320828 1.357194 5.736797 9.953844 0.000000 11 C 2.201424 1.321532 5.663406 11.336386 2.085638 12 C 2.431784 3.599852 3.369545 10.035345 3.470243 13 C 3.293506 4.409258 2.965303 10.001552 4.286434 14 C 4.606504 5.891240 2.475555 10.044202 5.724077 15 C 5.734167 6.925576 3.169136 10.357300 6.776941 16 C 4.711398 6.427232 1.304398 8.888104 5.982476 17 C 6.029915 8.036489 2.305430 7.756006 7.345662 18 C 5.242475 7.366267 1.377543 6.858405 6.548460 19 C 8.244444 10.391819 6.482175 1.162487 9.106185 20 C 5.631028 7.867933 2.461142 5.389728 6.855035 21 C 6.548283 8.799773 3.730690 4.829853 7.728841 22 C 7.271398 9.522156 4.875024 3.508347 8.344815 23 C 7.191070 9.402571 5.085690 2.591201 8.171526 24 C 6.364109 8.534002 4.248323 3.508869 7.346109 25 C 5.531504 7.727881 2.867757 4.830973 6.646705 26 C 4.017558 4.363368 4.421439 11.335007 4.647091 27 C 4.389669 4.473327 5.177428 11.500559 4.769580 28 C 5.473577 5.047017 6.526684 12.813682 5.614673 29 C 6.165256 5.500879 7.201883 13.904809 6.287116 30 C 5.906965 5.407475 6.683473 13.777981 6.194157 31 C 4.901897 4.858134 5.358666 12.559364 5.423553 32 H 2.100222 2.150303 6.357760 9.659381 1.081906 33 H 3.230202 2.148954 6.155947 12.279576 3.145742 34 H 3.254507 5.039126 1.905309 8.155647 4.395744 35 H 5.082983 6.123225 3.320565 10.940957 6.138245 36 H 6.899893 8.926154 3.349440 7.712871 8.199930 37 H 6.920529 9.125643 4.072032 5.633697 8.125366 38 H 8.104773 10.336340 5.833601 3.491000 9.146947 39 H 6.620281 8.677908 4.888209 3.492308 7.481762 40 H 5.115959 7.206796 2.520819 5.645303 6.207798 41 H 4.181376 4.545564 4.920042 10.691868 4.576069 42 H 7.112479 6.226177 8.275211 14.906219 7.111667 43 H 6.703878 6.076763 7.445127 14.691530 6.962910 44 H 3.259708 3.955396 4.079933 10.964991 4.116298 45 H 2.521044 4.186136 2.760491 9.208787 3.749575 46 H 5.635029 6.959961 2.985498 9.629238 6.663197 47 H 6.634275 7.914944 3.468627 10.540141 7.738840 48 H 6.076769 6.932285 4.175760 11.318395 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207031 4.782694 4.811566 3.912246 4.669242 18 C 6.669696 4.379740 4.263790 3.667442 4.342919 19 C 10.375052 8.959010 8.918543 8.913518 9.256429 20 C 7.386588 5.359562 5.275881 4.929713 5.473906 21 C 8.379756 6.405357 6.522717 6.142180 6.763159 22 C 9.259305 7.483804 7.588281 7.339737 7.878723 23 C 9.257273 7.670900 7.619828 7.537240 7.927624 24 C 8.368484 6.824738 6.587695 6.593360 6.867900 25 C 7.390799 5.626474 5.332564 5.231809 5.558165 26 C 3.299843 2.514513 1.523586 2.534754 2.994815 27 C 3.724553 3.582690 2.532715 3.619721 3.661286 28 C 4.385769 4.722856 3.806966 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848365 4.420313 4.634084 31 C 3.660245 3.108411 2.562013 3.123695 3.613548 32 H 3.130640 4.457050 5.211505 6.628396 7.627681 33 H 1.081162 2.855834 3.585860 4.860543 5.904541 34 H 4.398169 2.662018 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125482 5.740510 5.870849 4.948534 5.668841 37 H 8.625419 6.561847 6.816748 6.309103 7.040284 38 H 10.098928 8.346797 8.551126 8.270987 8.856984 39 H 8.615725 7.279922 6.927902 7.069103 7.210617 40 H 6.837818 5.136452 4.613959 4.607236 4.787267 41 H 4.019442 3.824102 2.724671 3.859931 3.813249 42 H 5.519605 6.130019 5.434767 6.172652 6.057066 43 H 4.996349 5.073721 4.697679 5.095524 5.347245 44 H 2.718735 1.091196 2.188471 2.810000 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511144 2.170116 1.092910 48 H 5.863053 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715869 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541160 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762405 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280737 6.755624 27 C 4.868213 7.229869 6.544556 10.511699 7.359632 28 C 6.122551 8.522672 7.897233 11.845924 8.739209 29 C 6.573673 8.983931 8.545517 12.897393 9.538582 30 C 5.869204 8.214725 7.958900 12.719309 9.088070 31 C 4.527934 6.853056 6.606899 11.479756 7.760380 32 H 6.768704 7.947574 7.061828 8.905562 7.158331 33 H 5.721196 7.616148 7.214116 11.288152 8.079307 34 H 2.422901 4.170342 3.155134 7.093128 3.768217 35 H 2.118887 4.261908 4.330377 9.796727 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825921 2.737535 2.728299 4.581524 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183361 5.881621 4.632053 2.674490 3.407309 40 H 3.779869 4.033608 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746001 6.892770 42 H 7.638022 10.050822 9.622081 13.914802 10.608962 43 H 6.515102 8.776846 8.662128 13.614708 9.866076 44 H 3.376578 5.133015 5.001290 9.872366 6.121692 45 H 2.554309 3.921054 3.532124 8.118769 4.475662 46 H 2.763849 4.791630 4.182425 8.565464 5.078068 47 H 2.689320 4.480380 4.393035 9.430285 5.579062 48 H 3.434345 5.703685 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029840 9.069986 9.021703 7.912359 6.702398 27 C 8.693026 9.599561 9.351457 8.128498 7.044661 28 C 10.075783 10.982453 10.709932 9.465134 8.405906 29 C 10.838894 11.845214 11.698922 10.508770 9.368189 30 C 10.323001 11.429354 11.445986 10.350504 9.120796 31 C 8.969678 10.099950 10.178105 9.135058 7.873469 32 H 7.941597 8.390477 8.112807 7.341104 6.832648 33 H 9.098819 10.063506 10.119935 9.215114 8.157235 34 H 5.100697 5.995085 5.839869 4.722004 3.527773 35 H 6.800799 8.069976 8.397398 7.540827 6.166306 36 H 2.928282 4.248912 5.272154 5.287104 4.290826 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243783 9.035664 8.656315 7.381286 6.398777 42 H 11.916175 12.911440 12.736224 11.525490 10.406914 43 H 11.054665 12.213220 12.312799 11.263158 10.000810 44 H 7.088499 8.245590 8.554955 7.776878 6.541039 45 H 5.419287 6.517926 6.812212 6.091267 4.901686 46 H 6.433151 7.420165 7.299484 6.144451 4.914596 47 H 6.774085 7.930468 8.086529 7.124204 5.812732 48 H 7.825950 8.928225 8.927636 7.816057 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616412 5.599615 6.417001 7.180000 7.193847 33 H 3.148718 3.672852 4.081462 4.071343 3.593900 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335366 9.139799 10.509604 11.159108 10.518757 38 H 10.049403 10.624553 12.009662 12.843050 12.381082 39 H 8.133798 8.164816 9.447034 10.583124 10.566929 40 H 5.881165 6.106808 7.445580 8.456915 8.301539 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991595 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321367 3.651434 4.732409 5.437929 5.220943 47 H 4.003989 4.723034 5.635118 5.956180 5.402028 48 H 2.662833 3.187475 3.923730 4.232047 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461387 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027109 4.973618 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850981 8.752870 8.539056 5.212961 5.205185 37 H 9.141995 8.404787 9.278330 5.630748 6.814902 38 H 11.035605 9.150777 10.906209 7.019720 8.938899 39 H 9.429007 7.387239 9.488376 5.010030 8.078561 40 H 7.113645 6.460533 7.566556 2.739830 5.624308 41 H 3.368901 5.262047 4.237071 3.170741 4.520414 42 H 3.389606 7.959813 4.838313 6.929723 6.060563 43 H 2.135761 7.983200 4.096214 6.552580 4.572747 44 H 2.806689 5.154059 2.676416 3.641913 2.556704 45 H 4.104507 4.599347 3.786179 2.555166 3.024891 46 H 4.246021 7.406212 6.245698 2.639171 3.062187 47 H 4.424281 8.587439 6.821975 3.870536 2.512196 48 H 3.062408 7.870327 5.725514 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305430 0.000000 38 H 4.707906 2.456626 0.000000 39 H 6.301676 4.959124 4.305556 0.000000 40 H 4.763508 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801411 10.082423 7.315673 5.415787 42 H 11.087560 12.242234 13.914583 11.558316 9.475478 43 H 9.723633 11.167240 13.133726 11.531792 9.223275 44 H 6.023661 7.103553 9.054909 8.290275 6.096542 45 H 4.826178 5.525954 7.338603 6.660602 4.587213 46 H 5.803036 6.868185 8.444833 6.372278 4.036944 47 H 5.371088 6.958214 8.858614 7.544189 5.157703 48 H 6.700422 8.105698 9.917320 8.081530 5.697115 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986482 4.529726 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490510 6.393071 6.056208 4.762102 4.404145 47 H 4.891494 6.870119 5.981904 4.903612 4.822737 48 H 3.550660 5.128922 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562365237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000011 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 0.000000628 0.000000213 2 9 0.000000318 0.000001083 0.000000652 3 9 -0.000000354 0.000000466 -0.000000057 4 8 -0.000000124 -0.000000006 -0.000000092 5 7 0.000000700 -0.000000001 0.000000333 6 7 0.000000714 -0.000000584 0.000000322 7 7 0.000000837 -0.000000425 0.000000413 8 7 -0.000000202 -0.000000006 -0.000000079 9 7 -0.000000446 -0.000002068 -0.000001131 10 6 0.000000856 -0.000000790 0.000000391 11 6 0.000000853 -0.000000077 0.000000517 12 6 0.000000428 0.000000129 0.000000383 13 6 0.000000045 0.000000338 0.000000147 14 6 -0.000000144 0.000000639 0.000000148 15 6 -0.000000572 0.000000788 -0.000000086 16 6 -0.000000167 0.000000419 0.000000042 17 6 0.000000010 0.000000197 0.000000040 18 6 -0.000000129 -0.000000141 -0.000000113 19 6 -0.000000332 -0.000001770 -0.000000909 20 6 -0.000000227 -0.000000507 -0.000000373 21 6 -0.000000084 -0.000000742 -0.000000386 22 6 -0.000000194 -0.000001076 -0.000000535 23 6 -0.000000360 -0.000001309 -0.000000790 24 6 -0.000000461 -0.000001143 -0.000000825 25 6 -0.000000406 -0.000000712 -0.000000542 26 6 0.000000018 0.000000555 0.000000233 27 6 -0.000000168 0.000000410 0.000000052 28 6 -0.000000177 0.000000610 0.000000122 29 6 -0.000000044 0.000000978 0.000000356 30 6 0.000000123 0.000001135 0.000000534 31 6 0.000000154 0.000000928 0.000000482 32 1 0.000000946 -0.000001056 0.000000234 33 1 0.000000888 0.000000212 0.000000729 34 1 -0.000000153 -0.000000114 -0.000000164 35 1 -0.000000014 0.000000901 0.000000353 36 1 -0.000000021 0.000000171 0.000000061 37 1 0.000000060 -0.000000558 -0.000000174 38 1 -0.000000048 -0.000001256 -0.000000528 39 1 -0.000000588 -0.000001314 -0.000000937 40 1 -0.000000483 -0.000000611 -0.000000580 41 1 -0.000000274 0.000000132 -0.000000142 42 1 -0.000000068 0.000001133 0.000000403 43 1 0.000000242 0.000001413 0.000000730 44 1 0.000000609 0.000000455 0.000000602 45 1 0.000000480 0.000000009 0.000000351 46 1 -0.000000716 0.000000546 -0.000000286 47 1 -0.000000709 0.000001000 -0.000000094 48 1 -0.000000600 0.000000992 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000604 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 0.000000017 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -1.59D-11 DEPred=-2.21D-11 R= 7.22D-01 Trust test= 7.22D-01 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.32664216D-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= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 -0.00000 0.00000 0.00000 0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15629 0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 -0.00000 0.00000 0.00000 0.00000 2.24920 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 -0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09873 -0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 -0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 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0.00000 0.00000 0.00000 0.00079 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.501215D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976752 6.695598 2 9 0 -1.994332 10.815296 2.800160 3 9 0 2.387439 9.359507 -0.035672 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111717 11.204394 5.090344 6 7 0 2.122924 10.931874 5.939919 7 7 0 2.690430 12.624091 4.552356 8 7 0 -0.489788 7.380846 6.490490 9 7 0 3.765618 4.212182 11.970148 10 6 0 3.042695 11.808002 5.577970 11 6 0 1.467058 12.210282 4.272051 12 6 0 -0.110325 10.433973 5.116348 13 6 0 -0.055211 9.193689 4.184461 14 6 0 -1.352946 8.342990 4.379184 15 6 0 -1.366346 7.119116 3.456258 16 6 0 -1.476124 7.894297 5.808608 17 6 0 -2.183972 7.277375 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980440 4.692233 11.259921 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115407 6.360099 10.059239 22 6 0 0.815457 5.786423 10.908636 23 6 0 2.015155 5.281924 10.387159 24 6 0 2.268651 5.359956 9.011454 25 6 0 1.327995 5.932997 8.170794 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185629 9.289129 1.978594 28 6 0 1.300305 9.719492 0.666067 29 6 0 0.336652 10.505362 0.054535 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894625 10.438573 2.108513 32 1 0 4.000346 11.863029 6.078367 33 1 0 0.811836 12.606951 3.508999 34 1 0 0.897434 7.979328 5.329611 35 1 0 -2.211482 8.977549 4.142627 36 1 0 -2.733962 7.070052 8.957439 37 1 0 -1.029289 6.766741 10.479634 38 1 0 0.623727 5.733883 11.974878 39 1 0 3.197003 4.969302 8.608651 40 1 0 1.518820 5.987086 7.104856 41 1 0 1.958423 8.674990 2.423763 42 1 0 0.460291 10.822972 -0.974646 43 1 0 -1.568517 11.481841 0.371004 44 1 0 -0.941635 11.084347 4.839497 45 1 0 -0.251107 10.109703 6.148897 46 1 0 -0.485585 6.498866 3.638247 47 1 0 -2.260920 6.517501 3.635829 48 1 0 -1.365832 7.427484 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441512 3.878644 5.595276 2.844492 0.000000 6 N 5.931751 5.179138 6.184657 3.081329 1.348549 7 N 7.626891 5.318733 5.639088 4.496314 2.190275 8 N 2.553697 5.260954 7.401643 2.757202 4.375471 9 N 9.342770 12.683328 13.135221 9.003731 10.161984 10 C 7.212070 5.837237 6.159339 4.060719 2.081057 11 C 6.590528 4.011692 5.246950 3.809300 1.344500 12 C 4.083904 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712540 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972828 5.919995 18 C 2.540625 6.346886 8.769923 4.068076 5.337962 19 C 8.183118 11.567533 12.236238 7.969785 9.163190 20 C 3.979654 7.629974 9.466836 4.744394 6.048688 21 C 4.695208 8.722005 10.824413 6.068583 7.047194 22 C 6.069209 9.946449 11.619635 6.954560 7.955796 23 C 6.759192 10.210619 11.198245 6.756732 7.996756 24 C 6.292589 9.301287 9.892472 5.598786 7.132395 25 C 4.977815 7.982381 8.955974 4.460830 6.109302 26 C 5.260945 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033246 4.670624 29 C 7.835508 3.614969 2.350925 4.945901 5.142834 30 C 6.922658 2.342237 3.607737 4.796067 4.704443 31 C 5.602346 1.352646 4.066185 3.684650 3.674670 32 H 7.999575 6.912348 6.800776 4.784153 3.123167 33 H 6.771548 3.403977 5.058963 4.300374 2.134888 34 H 4.096395 4.775264 5.736834 0.977344 3.241021 35 H 2.843641 2.286194 6.225282 3.355329 4.111041 36 H 2.447688 7.244721 10.599358 6.036574 6.843716 37 H 4.419060 8.734783 11.356413 6.572840 7.302131 38 H 6.765843 10.809738 12.669220 7.976862 8.806897 39 H 7.118190 9.739824 9.729008 5.785625 7.456760 40 H 4.922033 7.360995 7.944486 3.609842 5.607521 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111787 43 H 7.364435 2.554682 4.507690 5.765478 5.434409 44 H 4.146593 2.310726 6.150209 3.359381 2.072097 45 H 3.494404 3.840669 6.765620 2.719066 2.043568 46 H 4.204350 4.648686 5.471308 2.622579 5.177060 47 H 3.462171 4.386394 6.569943 3.940151 5.954600 48 H 4.608858 3.467872 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442881 6.431311 0.000000 9 N 9.176948 11.266760 7.627291 0.000000 10 C 1.320828 1.357194 5.736797 9.953845 0.000000 11 C 2.201424 1.321532 5.663406 11.336387 2.085638 12 C 2.431784 3.599852 3.369546 10.035347 3.470243 13 C 3.293507 4.409257 2.965304 10.001554 4.286434 14 C 4.606505 5.891240 2.475555 10.044203 5.724077 15 C 5.734168 6.925576 3.169135 10.357299 6.776942 16 C 4.711397 6.427231 1.304398 8.888105 5.982475 17 C 6.029910 8.036485 2.305430 7.756006 7.345657 18 C 5.242473 7.366265 1.377543 6.858405 6.548458 19 C 8.244445 10.391819 6.482176 1.162487 9.106185 20 C 5.631027 7.867932 2.461142 5.389728 6.855034 21 C 6.548286 8.799777 3.730691 4.829853 7.728844 22 C 7.271402 9.522159 4.875024 3.508347 8.344819 23 C 7.191071 9.402571 5.085690 2.591201 8.171526 24 C 6.364105 8.533997 4.248323 3.508869 7.346105 25 C 5.531499 7.727875 2.867756 4.830973 6.646699 26 C 4.017561 4.363368 4.421440 11.335008 4.647092 27 C 4.389673 4.473327 5.177429 11.500560 4.769583 28 C 5.473581 5.047018 6.526684 12.813683 5.614676 29 C 6.165259 5.500880 7.201883 13.904811 6.287120 30 C 5.906968 5.407476 6.683474 13.777983 6.194159 31 C 4.901899 4.858135 5.358667 12.559365 5.423555 32 H 2.100222 2.150303 6.357760 9.659381 1.081906 33 H 3.230202 2.148954 6.155947 12.279577 3.145742 34 H 3.254508 5.039125 1.905310 8.155648 4.395744 35 H 5.082983 6.123225 3.320565 10.940957 6.138245 36 H 6.899887 8.926149 3.349440 7.712872 8.199924 37 H 6.920535 9.125650 4.072034 5.633697 8.125373 38 H 8.104778 10.336346 5.833602 3.491000 9.146953 39 H 6.620275 8.677900 4.888208 3.492308 7.481755 40 H 5.115950 7.206786 2.520817 5.645304 6.207788 41 H 4.181380 4.545564 4.920042 10.691870 4.576072 42 H 7.112482 6.226178 8.275212 14.906221 7.111671 43 H 6.703880 6.076765 7.445128 14.691531 6.962912 44 H 3.259708 3.955396 4.079934 10.964993 4.116297 45 H 2.521043 4.186136 2.760492 9.208789 3.749575 46 H 5.635030 6.959960 2.985497 9.629238 6.663198 47 H 6.634275 7.914944 3.468626 10.540139 7.738840 48 H 6.076771 6.932285 4.175759 11.318395 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207028 4.782692 4.811565 3.912246 4.669243 18 C 6.669695 4.379740 4.263791 3.667442 4.342919 19 C 10.375053 8.959012 8.918544 8.913518 9.256429 20 C 7.386587 5.359562 5.275882 4.929713 5.473905 21 C 8.379760 6.405361 6.522720 6.142181 6.763159 22 C 9.259309 7.483808 7.588284 7.339737 7.878722 23 C 9.257273 7.670901 7.619829 7.537241 7.927623 24 C 8.368480 6.824736 6.587694 6.593359 6.867900 25 C 7.390794 5.626472 5.332562 5.231808 5.558165 26 C 3.299842 2.514513 1.523586 2.534754 2.994816 27 C 3.724551 3.582690 2.532715 3.619721 3.661286 28 C 4.385768 4.722856 3.806966 4.766733 4.653832 29 C 4.687431 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848364 4.420314 4.634085 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211507 6.628396 7.627683 33 H 1.081162 2.855834 3.585858 4.860542 5.904540 34 H 4.398167 2.662018 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125478 5.740506 5.870848 4.948534 5.668842 37 H 8.625427 6.561854 6.816752 6.309105 7.040283 38 H 10.098935 8.346802 8.551129 8.270988 8.856983 39 H 8.615718 7.279919 6.927900 7.069101 7.210617 40 H 6.837809 5.136446 4.613956 4.607235 4.787268 41 H 4.019440 3.824102 2.724671 3.859931 3.813250 42 H 5.519604 6.130019 5.434766 6.172652 6.057066 43 H 4.996349 5.073721 4.697679 5.095524 5.347246 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176342 2.732620 4.175844 46 H 6.069167 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715869 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511700 7.359633 28 C 6.122551 8.522671 7.897233 11.845925 8.739209 29 C 6.573673 8.983931 8.545517 12.897394 9.538582 30 C 5.869204 8.214725 7.958900 12.719310 9.088071 31 C 4.527934 6.853055 6.606899 11.479757 7.760381 32 H 6.768703 7.947568 7.061825 8.905562 7.158330 33 H 5.721196 7.616145 7.214115 11.288153 8.079307 34 H 2.422901 4.170342 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825922 2.737534 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881622 4.632053 2.674491 3.407309 40 H 3.779868 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746003 6.892770 42 H 7.638022 10.050822 9.622082 13.914803 10.608962 43 H 6.515102 8.776845 8.662128 13.614709 9.866076 44 H 3.376578 5.133013 5.001290 9.872368 6.121693 45 H 2.554308 3.921051 3.532123 8.118771 4.475662 46 H 2.763849 4.791632 4.182425 8.565463 5.078068 47 H 2.689320 4.480382 4.393035 9.430284 5.579061 48 H 3.434345 5.703686 5.399192 10.233744 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029843 9.069988 9.021704 7.912358 6.702396 27 C 8.693028 9.599564 9.351458 8.128497 7.044659 28 C 10.075786 10.982456 10.709933 9.465133 8.405905 29 C 10.838896 11.845216 11.698923 10.508769 9.368188 30 C 10.323004 11.429356 11.445987 10.350503 9.120795 31 C 8.969681 10.099952 10.178105 9.135057 7.873468 32 H 7.941600 8.390481 8.112806 7.341099 6.832642 33 H 9.098823 10.063510 10.119935 9.215111 8.157231 34 H 5.100699 5.995087 5.839870 4.722003 3.527771 35 H 6.800800 8.069977 8.397398 7.540826 6.166306 36 H 2.928281 4.248911 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243785 9.035666 8.656315 7.381285 6.398775 42 H 11.916177 12.911442 12.736225 11.525489 10.406912 43 H 11.054668 12.213222 12.312800 11.263158 10.000809 44 H 7.088503 8.245594 8.554956 7.776877 6.541037 45 H 5.419291 6.517930 6.812214 6.091265 4.901684 46 H 6.433150 7.420164 7.299483 6.144451 4.914596 47 H 6.774083 7.930466 8.086528 7.124204 5.812733 48 H 7.825949 8.928224 8.927636 7.816056 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616415 5.599619 6.417006 7.180005 7.193851 33 H 3.148714 3.672848 4.081457 4.071339 3.593898 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335370 9.139802 10.509608 11.159112 10.518761 38 H 10.049406 10.624556 12.009665 12.843053 12.381085 39 H 8.133796 8.164814 9.447032 10.583122 10.566927 40 H 5.881162 6.106805 7.445577 8.456912 8.301536 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991595 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651434 4.732409 5.437930 5.220944 47 H 4.003989 4.723034 5.635119 5.956181 5.402028 48 H 2.662834 3.187475 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461389 0.000000 33 H 3.094387 4.161930 0.000000 34 H 4.431121 5.027110 4.973615 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850979 8.752862 8.539053 5.212960 5.205185 37 H 9.141999 8.404793 9.278338 5.630752 6.814904 38 H 11.035608 9.150783 10.906216 7.019723 8.938900 39 H 9.429005 7.387231 9.488370 5.010027 8.078560 40 H 7.113641 6.460524 7.566547 2.739825 5.624307 41 H 3.368901 5.262051 4.237065 3.170741 4.520414 42 H 3.389606 7.959817 4.838309 6.929723 6.060564 43 H 2.135761 7.983203 4.096214 6.552580 4.572748 44 H 2.806689 5.154059 2.676417 3.641913 2.556704 45 H 4.104507 4.599346 3.786180 2.555166 3.024891 46 H 4.246021 7.406214 6.245696 2.639171 3.062187 47 H 4.424281 8.587440 6.821974 3.870535 2.512196 48 H 3.062408 7.870329 5.725512 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305425 0.000000 38 H 4.707905 2.456626 0.000000 39 H 6.301678 4.959124 4.305556 0.000000 40 H 4.763511 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801415 10.082426 7.315671 5.415783 42 H 11.087559 12.242238 13.914586 11.558314 9.475475 43 H 9.723632 11.167244 13.133729 11.531790 9.223272 44 H 6.023657 7.103559 9.054915 8.290273 6.096537 45 H 4.826173 5.525961 7.338609 6.660599 4.587207 46 H 5.803038 6.868184 8.444832 6.372278 4.036946 47 H 5.371091 6.958212 8.858611 7.544190 5.157705 48 H 6.700423 8.105698 9.917319 8.081530 5.697115 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477847 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762102 4.404145 47 H 4.891495 6.870120 5.981905 4.903613 4.822736 48 H 3.550661 5.128923 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562576090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000007 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2630 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1361 732. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000046 0.000000605 0.000000222 2 9 0.000000320 0.000001086 0.000000658 3 9 -0.000000351 0.000000461 -0.000000061 4 8 -0.000000129 -0.000000025 -0.000000104 5 7 0.000000568 -0.000000063 0.000000300 6 7 0.000000792 -0.000000598 0.000000373 7 7 0.000000837 -0.000000469 0.000000447 8 7 -0.000000117 0.000000033 -0.000000142 9 7 -0.000000385 -0.000002098 -0.000001081 10 6 0.000000873 -0.000000727 0.000000299 11 6 0.000000956 0.000000003 0.000000563 12 6 0.000000385 0.000000108 0.000000374 13 6 0.000000067 0.000000327 0.000000171 14 6 -0.000000153 0.000000608 0.000000166 15 6 -0.000000574 0.000000812 -0.000000081 16 6 -0.000000252 0.000000486 0.000000009 17 6 -0.000000069 0.000000187 0.000000012 18 6 -0.000000168 -0.000000138 -0.000000027 19 6 -0.000000616 -0.000001602 -0.000001165 20 6 -0.000000213 -0.000000520 -0.000000375 21 6 -0.000000067 -0.000000721 -0.000000326 22 6 -0.000000041 -0.000001154 -0.000000576 23 6 -0.000000263 -0.000001367 -0.000000691 24 6 -0.000000458 -0.000001158 -0.000000653 25 6 -0.000000370 -0.000000770 -0.000000551 26 6 0.000000020 0.000000560 0.000000224 27 6 -0.000000166 0.000000412 0.000000050 28 6 -0.000000187 0.000000619 0.000000120 29 6 -0.000000033 0.000000972 0.000000356 30 6 0.000000125 0.000001136 0.000000541 31 6 0.000000147 0.000000920 0.000000476 32 1 0.000000921 -0.000001066 0.000000222 33 1 0.000000873 0.000000208 0.000000729 34 1 -0.000000154 -0.000000115 -0.000000156 35 1 -0.000000010 0.000000900 0.000000345 36 1 -0.000000020 0.000000150 0.000000051 37 1 0.000000058 -0.000000551 -0.000000177 38 1 -0.000000058 -0.000001241 -0.000000558 39 1 -0.000000620 -0.000001301 -0.000000943 40 1 -0.000000488 -0.000000607 -0.000000600 41 1 -0.000000278 0.000000131 -0.000000139 42 1 -0.000000067 0.000001132 0.000000402 43 1 0.000000241 0.000001415 0.000000731 44 1 0.000000601 0.000000451 0.000000603 45 1 0.000000488 0.000000034 0.000000361 46 1 -0.000000707 0.000000541 -0.000000282 47 1 -0.000000703 0.000001002 -0.000000097 48 1 -0.000000597 0.000000990 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000027 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= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-5.25360529D-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= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 -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 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.368378D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976742 6.695593 2 9 0 -1.994330 10.815298 2.800164 3 9 0 2.387438 9.359510 -0.035672 4 8 0 1.081009 8.426305 4.480074 5 7 0 1.111718 11.204393 5.090344 6 7 0 2.122930 10.931870 5.939912 7 7 0 2.690426 12.624094 4.552354 8 7 0 -0.489788 7.380846 6.490490 9 7 0 3.765618 4.212190 11.970152 10 6 0 3.042698 11.808000 5.577962 11 6 0 1.467054 12.210284 4.272054 12 6 0 -0.110323 10.433970 5.116351 13 6 0 -0.055210 9.193688 4.184462 14 6 0 -1.352946 8.342989 4.379183 15 6 0 -1.366346 7.119117 3.456255 16 6 0 -1.476125 7.894294 5.808607 17 6 0 -2.183974 7.277366 8.050628 18 6 0 -0.864730 7.031729 7.769224 19 6 0 2.980440 4.692239 11.259924 20 6 0 0.122832 6.437033 8.679355 21 6 0 -0.115405 6.360107 10.059240 22 6 0 0.815459 5.786434 10.908638 23 6 0 2.015154 5.281927 10.387161 24 6 0 2.268647 5.359950 9.011455 25 6 0 1.327991 5.932989 8.170793 26 6 0 0.069229 9.646552 2.735067 27 6 0 1.185629 9.289129 1.978594 28 6 0 1.300305 9.719495 0.666067 29 6 0 0.336653 10.505366 0.054537 30 6 0 -0.781837 10.868907 0.796902 31 6 0 -0.894624 10.438576 2.108516 32 1 0 4.000352 11.863027 6.078354 33 1 0 0.811827 12.606957 3.509008 34 1 0 0.897435 7.979326 5.329611 35 1 0 -2.211481 8.977549 4.142626 36 1 0 -2.733966 7.070038 8.957433 37 1 0 -1.029285 6.766755 10.479634 38 1 0 0.623732 5.733901 11.974881 39 1 0 3.196997 4.969290 8.608652 40 1 0 1.518814 5.987071 7.104855 41 1 0 1.958423 8.674989 2.423762 42 1 0 0.460291 10.822978 -0.974643 43 1 0 -1.568515 11.481847 0.371009 44 1 0 -0.941634 11.084343 4.839503 45 1 0 -0.251102 10.109698 6.148900 46 1 0 -0.485585 6.498866 3.638244 47 1 0 -2.260921 6.517501 3.635825 48 1 0 -1.365832 7.427485 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441518 3.878641 5.595275 2.844494 0.000000 6 N 5.931761 5.179135 6.184649 3.081328 1.348549 7 N 7.626898 5.318727 5.639086 4.496319 2.190275 8 N 2.553697 5.260952 7.401643 2.757201 4.375470 9 N 9.342769 12.683325 13.135223 9.003730 10.161980 10 C 7.212080 5.837232 6.159331 4.060720 2.081057 11 C 6.590532 4.011686 5.246954 3.809305 1.344500 12 C 4.083909 3.009920 5.825514 2.419677 1.444857 13 C 4.031218 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874924 2.437470 3.842909 15 C 3.712537 3.806124 5.594981 2.957447 5.049804 16 C 1.734592 4.225107 7.157483 2.930353 4.262579 17 C 1.713029 6.334059 9.519526 4.972830 5.920000 18 C 2.540625 6.346885 8.769923 4.068077 5.337964 19 C 8.183117 11.567529 12.236239 7.969784 9.163187 20 C 3.979654 7.629972 9.466837 4.744394 6.048687 21 C 4.695208 8.721999 10.824411 6.068580 7.047188 22 C 6.069209 9.946443 11.619634 6.954557 7.955789 23 C 6.759192 10.210616 11.198246 6.756731 7.996753 24 C 6.292588 9.301287 9.892477 5.598788 7.132398 25 C 4.977814 7.982382 8.955978 4.460833 6.109307 26 C 5.260946 2.372442 3.624015 2.357488 3.010146 27 C 6.418413 3.621645 2.346607 2.648172 3.654680 28 C 7.588211 4.075509 1.343088 4.033247 4.670622 29 C 7.835508 3.614970 2.350925 4.945901 5.142832 30 C 6.922659 2.342237 3.607737 4.796067 4.704440 31 C 5.602347 1.352646 4.066185 3.684650 3.674668 32 H 7.999586 6.912342 6.800765 4.784153 3.123167 33 H 6.771549 3.403971 5.058974 4.300381 2.134888 34 H 4.096397 4.775264 5.736835 0.977345 3.241022 35 H 2.843641 2.286194 6.225281 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036575 6.843723 37 H 4.419061 8.734774 11.356409 6.572836 7.302120 38 H 6.765843 10.809730 12.669217 7.976858 8.806886 39 H 7.118189 9.739826 9.729016 5.785630 7.456767 40 H 4.922032 7.361000 7.944493 3.609849 5.607533 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990265 6.111784 43 H 7.364436 2.554682 4.507690 5.765478 5.434405 44 H 4.146595 2.310726 6.150211 3.359381 2.072097 45 H 3.494412 3.840670 6.765619 2.719065 2.043569 46 H 4.204347 4.648686 5.471307 2.622578 5.177061 47 H 3.462166 4.386395 6.569942 3.940150 5.954601 48 H 4.608855 3.467873 4.877592 3.358345 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442882 6.431313 0.000000 9 N 9.176945 11.266760 7.627291 0.000000 10 C 1.320828 1.357194 5.736799 9.953845 0.000000 11 C 2.201424 1.321532 5.663406 11.336385 2.085638 12 C 2.431784 3.599852 3.369543 10.035340 3.470243 13 C 3.293506 4.409258 2.965302 10.001551 4.286433 14 C 4.606505 5.891240 2.475555 10.044202 5.724078 15 C 5.734168 6.925576 3.169137 10.357302 6.776941 16 C 4.711401 6.427233 1.304398 8.888104 5.982479 17 C 6.029920 8.036492 2.305430 7.756006 7.345667 18 C 5.242479 7.366269 1.377543 6.858405 6.548464 19 C 8.244443 10.391820 6.482175 1.162487 9.106186 20 C 5.631030 7.867936 2.461142 5.389727 6.855039 21 C 6.548283 8.799773 3.730690 4.829853 7.728842 22 C 7.271398 9.522155 4.875023 3.508347 8.344816 23 C 7.191070 9.402573 5.085690 2.591201 8.171528 24 C 6.364110 8.534006 4.248324 3.508869 7.346113 25 C 5.531507 7.727886 2.867757 4.830973 6.646710 26 C 4.017556 4.363365 4.421439 11.335006 4.647088 27 C 4.389667 4.473326 5.177429 11.500560 4.769577 28 C 5.473573 5.047015 6.526684 12.813684 5.614668 29 C 6.165252 5.500874 7.201883 13.904810 6.287111 30 C 5.906962 5.407469 6.683473 13.777981 6.194151 31 C 4.901894 4.858129 5.358665 12.559363 5.423549 32 H 2.100222 2.150303 6.357764 9.659384 1.081906 33 H 3.230202 2.148954 6.155946 12.279575 3.145742 34 H 3.254508 5.039129 1.905310 8.155647 4.395746 35 H 5.082984 6.123223 3.320565 10.940956 6.138244 36 H 6.899899 8.926158 3.349440 7.712870 8.199936 37 H 6.920528 9.125640 4.072031 5.633697 8.125367 38 H 8.104771 10.336338 5.833601 3.490999 9.146947 39 H 6.620283 8.677914 4.888210 3.492307 7.481767 40 H 5.115964 7.206803 2.520820 5.645303 6.207805 41 H 4.181374 4.545566 4.920042 10.691870 4.576068 42 H 7.112475 6.226172 8.275212 14.906221 7.111661 43 H 6.703874 6.076756 7.445127 14.691529 6.962904 44 H 3.259709 3.955395 4.079929 10.964984 4.116298 45 H 2.521045 4.186136 2.760487 9.208780 3.749576 46 H 5.635029 6.959962 2.985500 9.629242 6.663197 47 H 6.634276 7.914944 3.468628 10.540144 7.738841 48 H 6.076769 6.932284 4.175761 11.318398 6.976618 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380062 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445280 2.965567 2.518982 1.503247 2.479215 17 C 7.207032 4.782694 4.811566 3.912246 4.669242 18 C 6.669696 4.379738 4.263790 3.667442 4.342920 19 C 10.375051 8.959006 8.918542 8.913518 9.256432 20 C 7.386588 5.359559 5.275881 4.929713 5.473907 21 C 8.379754 6.405352 6.522716 6.142179 6.763161 22 C 9.259302 7.483799 7.588280 7.339736 7.878725 23 C 9.257272 7.670895 7.619827 7.537241 7.927626 24 C 8.368486 6.824735 6.587695 6.593360 6.867903 25 C 7.390801 5.626473 5.332564 5.231809 5.558167 26 C 3.299843 2.514513 1.523586 2.534754 2.994815 27 C 3.724554 3.582690 2.532715 3.619720 3.661286 28 C 4.385770 4.722856 3.806966 4.766733 4.653831 29 C 4.687430 5.082012 4.350900 5.121834 5.092993 30 C 4.351263 4.392920 3.848365 4.420313 4.634085 31 C 3.660241 3.108411 2.562013 3.123695 3.613548 32 H 3.130640 4.457051 5.211505 6.628397 7.627681 33 H 1.081162 2.855834 3.585861 4.860542 5.904541 34 H 4.398171 2.662017 1.921868 2.469773 3.061719 35 H 4.898872 2.735720 2.167480 1.093485 2.153864 36 H 8.125483 5.740510 5.870850 4.948534 5.668840 37 H 8.625414 6.561841 6.816746 6.309102 7.040285 38 H 10.098924 8.346790 8.551124 8.270986 8.856986 39 H 8.615729 7.279921 6.927903 7.069104 7.210620 40 H 6.837823 5.136452 4.613961 4.607237 4.787269 41 H 4.019445 3.824102 2.724671 3.859930 3.813249 42 H 5.519603 6.130019 5.434766 6.172652 6.057066 43 H 4.996344 5.073721 4.697679 5.095524 5.347246 44 H 2.718735 1.091196 2.188471 2.809999 4.220992 45 H 3.299557 1.091388 2.176343 2.732621 4.175845 46 H 6.069169 4.220269 2.783099 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695922 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715869 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942217 3.762451 2.451142 2.423824 25 C 4.158090 3.762405 2.485259 3.716554 1.401822 26 C 3.860722 6.240605 5.749114 10.280737 6.755624 27 C 4.868213 7.229870 6.544557 10.511700 7.359633 28 C 6.122551 8.522672 7.897233 11.845926 8.739210 29 C 6.573673 8.983931 8.545517 12.897394 9.538582 30 C 5.869203 8.214725 7.958900 12.719308 9.088070 31 C 4.527934 6.853055 6.606899 11.479755 7.760380 32 H 6.768707 7.947581 7.061833 8.905565 7.158337 33 H 5.721195 7.616146 7.214114 11.288151 8.079305 34 H 2.422902 4.170344 3.155135 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796727 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939272 37 H 4.825920 2.737536 2.728299 4.581524 2.162659 38 H 6.862917 5.066089 4.646227 2.674003 3.406726 39 H 6.183362 5.881620 4.632053 2.674490 3.407309 40 H 3.779870 4.033607 2.685884 4.591029 2.151809 41 H 4.884954 7.125618 6.264540 9.746004 6.892771 42 H 7.638021 10.050822 9.622082 13.914803 10.608962 43 H 6.515101 8.776845 8.662127 13.614707 9.866075 44 H 3.376575 5.133012 5.001286 9.872359 6.121687 45 H 2.554310 3.921055 3.532121 8.118762 4.475657 46 H 2.763849 4.791630 4.182426 8.565468 5.078070 47 H 2.689320 4.480379 4.393036 9.430288 5.579063 48 H 3.434345 5.703685 5.399193 10.233747 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029839 9.069985 9.021702 7.912360 6.702399 27 C 8.693026 9.599561 9.351459 8.128500 7.044663 28 C 10.075783 10.982454 10.709934 9.465137 8.405909 29 C 10.838893 11.845213 11.698923 10.508772 9.368191 30 C 10.322999 11.429352 11.445986 10.350505 9.120797 31 C 8.969676 10.099948 10.178104 9.135058 7.873470 32 H 7.941601 8.390481 8.112811 7.341110 6.832654 33 H 9.098815 10.063502 10.119933 9.215116 8.157237 34 H 5.100696 5.995084 5.839869 4.722005 3.527774 35 H 6.800798 8.069975 8.397397 7.540827 6.166307 36 H 2.928283 4.248913 5.272154 5.287103 4.290825 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243783 9.035665 8.656317 7.381289 6.398780 42 H 11.916174 12.911440 12.736225 11.525493 10.406916 43 H 11.054663 12.213218 12.312798 11.263159 10.000811 44 H 7.088492 8.245582 8.554949 7.776874 6.541036 45 H 5.419281 6.517919 6.812206 6.091262 4.901682 46 H 6.433154 7.420168 7.299488 6.144455 4.914599 47 H 6.774088 7.930471 8.086532 7.124206 5.812734 48 H 7.825952 8.928227 8.927639 7.816059 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616409 5.599611 6.416995 7.179993 7.193841 33 H 3.148719 3.672856 4.081465 4.071344 3.593898 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039861 4.996958 5.053680 4.100608 36 H 7.294804 8.306130 9.593837 10.024557 9.210672 37 H 8.335363 9.139797 10.509603 11.159106 10.518754 38 H 10.049401 10.624553 12.009661 12.843048 12.381079 39 H 8.133800 8.164820 9.447038 10.583128 10.566932 40 H 5.881168 6.106812 7.445584 8.456919 8.301542 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741849 3.991596 4.930179 4.986494 4.051490 45 H 3.459967 4.486533 5.711443 6.135411 5.431571 46 H 3.321367 3.651433 4.732408 5.437929 5.220944 47 H 4.003989 4.723033 5.635118 5.956180 5.402028 48 H 2.662834 3.187475 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461382 0.000000 33 H 3.094386 4.161930 0.000000 34 H 4.431121 5.027111 4.973620 0.000000 35 H 2.829543 7.117576 4.765969 3.474297 0.000000 36 H 7.850980 8.752878 8.539055 5.212962 5.205185 37 H 9.141992 8.404790 9.278323 5.630748 6.814900 38 H 11.035602 9.150779 10.906204 7.019719 8.938898 39 H 9.429009 7.387245 9.488380 5.010031 8.078562 40 H 7.113647 6.460541 7.566560 2.739832 5.624309 41 H 3.368901 5.262044 4.237076 3.170741 4.520413 42 H 3.389606 7.959805 4.838313 6.929723 6.060562 43 H 2.135761 7.983193 4.096210 6.552580 4.572747 44 H 2.806691 5.154059 2.676415 3.641911 2.556703 45 H 4.104507 4.599347 3.786179 2.555163 3.024894 46 H 4.246021 7.406213 6.245699 2.639172 3.062187 47 H 4.424282 8.587440 6.821974 3.870536 2.512196 48 H 3.062409 7.870325 5.725514 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305432 0.000000 38 H 4.707907 2.456626 0.000000 39 H 6.301675 4.959124 4.305556 0.000000 40 H 4.763507 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801411 10.082424 7.315677 5.415791 42 H 11.087559 12.242232 13.914581 11.558320 9.475482 43 H 9.723632 11.167236 13.133723 11.531794 9.223278 44 H 6.023658 7.103544 9.054900 8.290273 6.096541 45 H 4.826179 5.525947 7.338596 6.660598 4.587211 46 H 5.803036 6.868187 8.444837 6.372281 4.036947 47 H 5.371088 6.958216 8.858617 7.544191 5.157704 48 H 6.700422 8.105699 9.917322 8.081533 5.697117 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477848 5.986484 4.529727 0.000000 45 H 4.562570 7.194422 6.082960 1.772368 0.000000 46 H 3.490509 6.393071 6.056209 4.762101 4.404144 47 H 4.891494 6.870120 5.981905 4.903611 4.822738 48 H 3.550660 5.128922 4.541800 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562674457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000012 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2517 512. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 0.000000660 0.000000265 2 9 0.000000317 0.000001083 0.000000649 3 9 -0.000000349 0.000000465 -0.000000058 4 8 -0.000000116 -0.000000013 -0.000000073 5 7 0.000000701 -0.000000274 0.000000543 6 7 0.000000527 -0.000000437 0.000000069 7 7 0.000001186 -0.000000384 0.000000546 8 7 -0.000000249 0.000000025 -0.000000118 9 7 -0.000000521 -0.000002022 -0.000001200 10 6 0.000000837 -0.000000737 0.000000352 11 6 0.000000722 -0.000000217 0.000000599 12 6 0.000000539 0.000000263 0.000000419 13 6 -0.000000001 0.000000367 0.000000151 14 6 -0.000000165 0.000000661 0.000000113 15 6 -0.000000567 0.000000790 -0.000000084 16 6 0.000000025 0.000000288 0.000000192 17 6 -0.000000059 0.000000171 0.000000079 18 6 -0.000000134 -0.000000048 -0.000000335 19 6 -0.000000133 -0.000001889 -0.000000727 20 6 -0.000000203 -0.000000539 -0.000000348 21 6 -0.000000119 -0.000000708 -0.000000338 22 6 -0.000000292 -0.000001065 -0.000000504 23 6 -0.000000382 -0.000001294 -0.000000832 24 6 -0.000000436 -0.000001117 -0.000000905 25 6 -0.000000409 -0.000000718 -0.000000614 26 6 -0.000000005 0.000000557 0.000000241 27 6 -0.000000162 0.000000407 0.000000058 28 6 -0.000000170 0.000000612 0.000000106 29 6 -0.000000064 0.000000982 0.000000362 30 6 0.000000126 0.000001127 0.000000539 31 6 0.000000165 0.000000930 0.000000473 32 1 0.000000930 -0.000001045 0.000000225 33 1 0.000000810 0.000000270 0.000000606 34 1 -0.000000152 -0.000000131 -0.000000161 35 1 -0.000000031 0.000000894 0.000000338 36 1 -0.000000018 0.000000178 0.000000047 37 1 0.000000064 -0.000000573 -0.000000179 38 1 -0.000000051 -0.000001274 -0.000000504 39 1 -0.000000563 -0.000001311 -0.000000936 40 1 -0.000000483 -0.000000590 -0.000000552 41 1 -0.000000262 0.000000126 -0.000000141 42 1 -0.000000068 0.000001131 0.000000403 43 1 0.000000245 0.000001410 0.000000731 44 1 0.000000603 0.000000441 0.000000588 45 1 0.000000481 0.000000010 0.000000314 46 1 -0.000000716 0.000000542 -0.000000280 47 1 -0.000000711 0.000001002 -0.000000093 48 1 -0.000000599 0.000000994 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000039 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -3.64D-12 DEPred=-1.37D-12 R= 2.66D+00 Trust test= 2.66D+00 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.70146990D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96622 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.434983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976752 6.695599 2 9 0 -1.994332 10.815299 2.800160 3 9 0 2.387433 9.359500 -0.035675 4 8 0 1.081007 8.426309 4.480075 5 7 0 1.111721 11.204392 5.090344 6 7 0 2.122922 10.931872 5.939926 7 7 0 2.690445 12.624077 4.552355 8 7 0 -0.489789 7.380850 6.490491 9 7 0 3.765623 4.212190 11.970147 10 6 0 3.042700 11.807993 5.577976 11 6 0 1.467072 12.210272 4.272046 12 6 0 -0.110324 10.433976 5.116347 13 6 0 -0.055213 9.193691 4.184461 14 6 0 -1.352949 8.342993 4.379186 15 6 0 -1.366351 7.119120 3.456260 16 6 0 -1.476126 7.894300 5.808610 17 6 0 -2.183973 7.277374 8.050632 18 6 0 -0.864729 7.031734 7.769226 19 6 0 2.980444 4.692239 11.259921 20 6 0 0.122832 6.437035 8.679356 21 6 0 -0.115417 6.360078 10.059237 22 6 0 0.815448 5.786404 10.908633 23 6 0 2.015157 5.281928 10.387159 24 6 0 2.268663 5.359982 9.011457 25 6 0 1.328005 5.933021 8.170797 26 6 0 0.069226 9.646552 2.735065 27 6 0 1.185625 9.289126 1.978592 28 6 0 1.300301 9.719488 0.666064 29 6 0 0.336648 10.505358 0.054533 30 6 0 -0.781841 10.868902 0.796897 31 6 0 -0.894627 10.438575 2.108513 32 1 0 4.000348 11.863019 6.078378 33 1 0 0.811857 12.606939 3.508987 34 1 0 0.897432 7.979330 5.329612 35 1 0 -2.211484 8.977554 4.142630 36 1 0 -2.733964 7.070050 8.957439 37 1 0 -1.029309 6.766700 10.479630 38 1 0 0.623710 5.733846 11.974873 39 1 0 3.197023 4.969346 8.608656 40 1 0 1.518838 5.987127 7.104861 41 1 0 1.958418 8.674986 2.423761 42 1 0 0.460286 10.822967 -0.974648 43 1 0 -1.568518 11.481842 0.371003 44 1 0 -0.941631 11.084353 4.839494 45 1 0 -0.251109 10.109707 6.148896 46 1 0 -0.485591 6.498869 3.638247 47 1 0 -2.260926 6.517505 3.635832 48 1 0 -1.365839 7.427487 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916607 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441515 3.878647 5.595278 2.844488 0.000000 6 N 5.931750 5.179141 6.184668 3.081331 1.348549 7 N 7.626896 5.318740 5.639087 4.496306 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375468 9 N 9.342770 12.683328 13.135219 9.003730 10.161977 10 C 7.212070 5.837242 6.159348 4.060716 2.081057 11 C 6.590535 4.011698 5.246944 3.809291 1.344500 12 C 4.083909 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712537 3.806122 5.594980 2.957448 5.049804 16 C 1.734592 4.225109 7.157483 2.930352 4.262577 17 C 1.713029 6.334062 9.519525 4.972829 5.919998 18 C 2.540625 6.346888 8.769922 4.068076 5.337962 19 C 8.183119 11.567533 12.236236 7.969784 9.163184 20 C 3.979654 7.629976 9.466836 4.744394 6.048686 21 C 4.695207 8.722013 10.824418 6.068590 7.047208 22 C 6.069208 9.946456 11.619639 6.954565 7.955806 23 C 6.759193 10.210620 11.198243 6.756731 7.996751 24 C 6.292590 9.301281 9.892464 5.598778 7.132374 25 C 4.977816 7.982375 8.955965 4.460821 6.109281 26 C 5.260947 2.372442 3.624015 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648172 3.654683 28 C 7.588211 4.075509 1.343088 4.033247 4.670627 29 C 7.835509 3.614970 2.350925 4.945901 5.142838 30 C 6.922660 2.342237 3.607737 4.796067 4.704447 31 C 5.602349 1.352646 4.066185 3.684650 3.674674 32 H 7.999573 6.912353 6.800790 4.784152 3.123167 33 H 6.771559 3.403984 5.058946 4.300363 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241017 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244724 10.599357 6.036574 6.843719 37 H 4.419060 8.734797 11.356424 6.572853 7.302158 38 H 6.765842 10.809748 12.669228 7.976871 8.806915 39 H 7.118192 9.739813 9.728994 5.785611 7.456728 40 H 4.922035 7.360983 7.944470 3.609822 5.607484 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111791 43 H 7.364438 2.554682 4.507690 5.765478 5.434413 44 H 4.146603 2.310725 6.150207 3.359381 2.072098 45 H 3.494407 3.840667 6.765621 2.719067 2.043568 46 H 4.204347 4.648684 5.471305 2.622580 5.177059 47 H 3.462166 4.386394 6.569942 3.940152 5.954600 48 H 4.608855 3.467870 4.877592 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442875 6.431305 0.000000 9 N 9.176937 11.266743 7.627291 0.000000 10 C 1.320828 1.357194 5.736790 9.953828 0.000000 11 C 2.201424 1.321532 5.663402 11.336376 2.085638 12 C 2.431784 3.599852 3.369547 10.035346 3.470243 13 C 3.293509 4.409255 2.965304 10.001553 4.286435 14 C 4.606504 5.891239 2.475556 10.044203 5.724076 15 C 5.734170 6.925573 3.169137 10.357301 6.776942 16 C 4.711394 6.427229 1.304398 8.888105 5.982472 17 C 6.029908 8.036487 2.305430 7.756007 7.345655 18 C 5.242469 7.366262 1.377543 6.858406 6.548453 19 C 8.244435 10.391804 6.482176 1.162487 9.106169 20 C 5.631021 7.867926 2.461142 5.389728 6.855025 21 C 6.548296 8.799789 3.730693 4.829853 7.728853 22 C 7.271409 9.522167 4.875026 3.508347 8.344824 23 C 7.191061 9.402558 5.085691 2.591201 8.171512 24 C 6.364079 8.533965 4.248321 3.508870 7.346071 25 C 5.531472 7.727845 2.867754 4.830974 6.646667 26 C 4.017567 4.363368 4.421440 11.335007 4.647098 27 C 4.389682 4.473325 5.177428 11.500558 4.769590 28 C 5.473591 5.047019 6.526684 12.813682 5.614685 29 C 6.165269 5.500885 7.201883 13.904809 6.287130 30 C 5.906976 5.407483 6.683474 13.777982 6.194169 31 C 4.901905 4.858140 5.358667 12.559364 5.423562 32 H 2.100222 2.150303 6.357752 9.659360 1.081906 33 H 3.230202 2.148954 6.155945 12.279568 3.145742 34 H 3.254507 5.039116 1.905309 8.155647 4.395738 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899884 8.926152 3.349440 7.712874 8.199922 37 H 6.920559 9.125679 4.072038 5.633696 8.125398 38 H 8.104794 10.336365 5.833604 3.491000 9.146970 39 H 6.620236 8.677851 4.888206 3.492308 7.481706 40 H 5.115907 7.206737 2.520813 5.645304 6.207738 41 H 4.181389 4.545558 4.920041 10.691868 4.576076 42 H 7.112493 6.226184 8.275211 14.906219 7.111682 43 H 6.703887 6.076773 7.445128 14.691530 6.962922 44 H 3.259707 3.955398 4.079937 10.964994 4.116298 45 H 2.521041 4.186136 2.760492 9.208790 3.749573 46 H 5.635032 6.959955 2.985499 9.629241 6.663196 47 H 6.634275 7.914942 3.468627 10.540142 7.738839 48 H 6.076775 6.932284 4.175761 11.318397 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380056 1.552338 0.000000 14 C 4.787467 2.541600 1.563881 0.000000 15 C 5.883334 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965569 2.518982 1.503247 2.479215 17 C 7.207033 4.782697 4.811567 3.912245 4.669241 18 C 6.669694 4.379743 4.263792 3.667442 4.342919 19 C 10.375042 8.959012 8.918544 8.913519 9.256431 20 C 7.386584 5.359565 5.275883 4.929713 5.473906 21 C 8.379774 6.405375 6.522728 6.142183 6.763156 22 C 9.259319 7.483820 7.588290 7.339739 7.878721 23 C 9.257265 7.670901 7.619829 7.537241 7.927625 24 C 8.368455 6.824725 6.587687 6.593358 6.867905 25 C 7.390769 5.626460 5.332554 5.231806 5.558170 26 C 3.299839 2.514513 1.523586 2.534754 2.994815 27 C 3.724545 3.582690 2.532715 3.619720 3.661285 28 C 4.385763 4.722856 3.806967 4.766733 4.653830 29 C 4.687430 5.082012 4.350900 5.121834 5.092991 30 C 4.351269 4.392920 3.848364 4.420314 4.634083 31 C 3.660247 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211508 6.628396 7.627683 33 H 1.081162 2.855834 3.585852 4.860541 5.904534 34 H 4.398159 2.662018 1.921868 2.469772 3.061719 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125484 5.740512 5.870850 4.948534 5.668840 37 H 8.625456 6.561879 6.816766 6.309110 7.040279 38 H 10.098955 8.346820 8.551139 8.270991 8.856980 39 H 8.615678 7.279900 6.927888 7.069099 7.210624 40 H 6.837767 5.136422 4.613939 4.607231 4.787277 41 H 4.019431 3.824103 2.724671 3.859930 3.813248 42 H 5.519604 6.130019 5.434766 6.172652 6.057065 43 H 4.996354 5.073721 4.697679 5.095524 5.347244 44 H 2.718739 1.091196 2.188471 2.810003 4.220994 45 H 3.299558 1.091388 2.176342 2.732618 4.175843 46 H 6.069161 4.220269 2.783100 2.168432 1.092506 47 H 6.834496 4.706990 3.511145 2.170116 1.092910 48 H 5.863050 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719448 3.025698 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541159 4.942221 3.762451 2.451143 2.423824 25 C 4.158088 3.762408 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280738 6.755625 27 C 4.868212 7.229869 6.544556 10.511698 7.359632 28 C 6.122551 8.522671 7.897233 11.845924 8.739209 29 C 6.573673 8.983931 8.545518 12.897393 9.538582 30 C 5.869204 8.214726 7.958901 12.719309 9.088071 31 C 4.527935 6.853057 6.606900 11.479757 7.760382 32 H 6.768698 7.947563 7.061818 8.905542 7.158318 33 H 5.721197 7.616154 7.214117 11.288145 8.079306 34 H 2.422901 4.170342 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603777 2.939273 37 H 4.825925 2.737530 2.728300 4.581524 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183359 5.881624 4.632053 2.674491 3.407310 40 H 3.779866 4.033613 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746001 6.892769 42 H 7.638022 10.050822 9.622082 13.914802 10.608962 43 H 6.515103 8.776847 8.662130 13.614709 9.866077 44 H 3.376583 5.133022 5.001297 9.872369 6.121698 45 H 2.554308 3.921056 3.532127 8.118773 4.475666 46 H 2.763849 4.791630 4.182425 8.565466 5.078068 47 H 2.689320 4.480378 4.393034 9.430286 5.579060 48 H 3.434345 5.703684 5.399192 10.233747 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029850 9.069994 9.021703 7.912351 6.702388 27 C 8.693034 9.599569 9.351457 8.128489 7.044651 28 C 10.075792 10.982461 10.709932 9.465125 8.405897 29 C 10.838903 11.845221 11.698922 10.508762 9.368180 30 C 10.323011 11.429362 11.445986 10.350496 9.120788 31 C 8.969688 10.099958 10.178105 9.135050 7.873461 32 H 7.941607 8.390483 8.112789 7.341061 6.832606 33 H 9.098839 10.063522 10.119929 9.215088 8.157209 34 H 5.100705 5.995092 5.839869 4.721996 3.527762 35 H 6.800803 8.069979 8.397398 7.540824 6.166303 36 H 2.928277 4.248910 5.272157 5.287110 4.290832 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243790 9.035670 8.656314 7.381276 6.398766 42 H 11.916183 12.911448 12.736224 11.525482 10.406905 43 H 11.054675 12.213229 12.312800 11.263151 10.000802 44 H 7.088520 8.245607 8.554959 7.776869 6.541028 45 H 5.419308 6.517944 6.812216 6.091256 4.901672 46 H 6.433148 7.420163 7.299486 6.144458 4.914603 47 H 6.774077 7.930461 8.086529 7.124211 5.812741 48 H 7.825948 8.928224 8.927638 7.816061 6.534593 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616421 5.599629 6.417019 7.180018 7.193862 33 H 3.148706 3.672833 4.081442 4.071329 3.593895 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335383 9.139814 10.509620 11.159125 10.518775 38 H 10.049416 10.624565 12.009674 12.843062 12.381095 39 H 8.133783 8.164800 9.447018 10.583109 10.566915 40 H 5.881147 6.106788 7.445561 8.456898 8.301522 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711443 6.135411 5.431570 46 H 3.321366 3.651431 4.732406 5.437927 5.220941 47 H 4.003989 4.723033 5.635117 5.956179 5.402027 48 H 2.662833 3.187475 3.923729 4.232046 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461397 0.000000 33 H 3.094385 4.161930 0.000000 34 H 4.431121 5.027105 4.973606 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850981 8.752857 8.539064 5.212961 5.205184 37 H 9.142013 8.404816 9.278370 5.630763 6.814909 38 H 11.035618 9.150797 10.906237 7.019731 8.938904 39 H 9.428993 7.387175 9.488333 5.010015 8.078556 40 H 7.113628 6.460470 7.566508 2.739805 5.624302 41 H 3.368901 5.262059 4.237048 3.170741 4.520414 42 H 3.389606 7.959832 4.838300 6.929723 6.060564 43 H 2.135761 7.983214 4.096215 6.552580 4.572748 44 H 2.806688 5.154058 2.676422 3.641914 2.556706 45 H 4.104506 4.599344 3.786183 2.555167 3.024888 46 H 4.246019 7.406214 6.245687 2.639173 3.062187 47 H 4.424281 8.587439 6.821971 3.870536 2.512196 48 H 3.062407 7.870332 5.725506 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305415 0.000000 38 H 4.707901 2.456625 0.000000 39 H 6.301684 4.959124 4.305557 0.000000 40 H 4.763517 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801426 10.082434 7.315656 5.415766 42 H 11.087559 12.242250 13.914595 11.558301 9.475461 43 H 9.723634 11.167258 13.133740 11.531778 9.223259 44 H 6.023666 7.103587 9.054935 8.290256 6.096517 45 H 4.826179 5.525989 7.338629 6.660581 4.587184 46 H 5.803036 6.868179 8.444829 6.372287 4.036958 47 H 5.371086 6.958200 8.858603 7.544202 5.157721 48 H 6.700421 8.105695 9.917318 8.081535 5.697122 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490507 6.393068 6.056207 4.762104 4.404145 47 H 4.891493 6.870119 5.981904 4.903615 4.822735 48 H 3.550661 5.128921 4.541798 4.411932 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563495005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000025 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1012. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1012. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2712 2647. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 0.000000602 0.000000236 2 9 0.000000312 0.000001087 0.000000659 3 9 -0.000000361 0.000000468 -0.000000055 4 8 -0.000000136 -0.000000012 -0.000000153 5 7 0.000000607 -0.000000098 0.000000289 6 7 0.000000795 -0.000000615 0.000000450 7 7 0.000000802 -0.000000558 0.000000529 8 7 -0.000000184 0.000000038 -0.000000150 9 7 -0.000000459 -0.000002054 -0.000001146 10 6 0.000000868 -0.000000672 0.000000197 11 6 0.000000964 0.000000119 0.000000525 12 6 0.000000417 0.000000100 0.000000369 13 6 0.000000084 0.000000282 0.000000183 14 6 -0.000000156 0.000000607 0.000000152 15 6 -0.000000559 0.000000804 -0.000000075 16 6 -0.000000144 0.000000492 -0.000000023 17 6 -0.000000065 0.000000206 0.000000002 18 6 -0.000000200 -0.000000152 0.000000004 19 6 -0.000000363 -0.000001767 -0.000000939 20 6 -0.000000198 -0.000000530 -0.000000308 21 6 -0.000000076 -0.000000716 -0.000000396 22 6 -0.000000112 -0.000001106 -0.000000560 23 6 -0.000000399 -0.000001286 -0.000000769 24 6 -0.000000465 -0.000001149 -0.000000787 25 6 -0.000000389 -0.000000763 -0.000000541 26 6 0.000000009 0.000000576 0.000000234 27 6 -0.000000136 0.000000408 0.000000023 28 6 -0.000000188 0.000000614 0.000000130 29 6 -0.000000036 0.000000985 0.000000363 30 6 0.000000143 0.000001134 0.000000520 31 6 0.000000128 0.000000925 0.000000466 32 1 0.000000905 -0.000001080 0.000000222 33 1 0.000000863 0.000000200 0.000000739 34 1 -0.000000177 -0.000000115 -0.000000133 35 1 -0.000000013 0.000000907 0.000000348 36 1 0.000000011 0.000000147 0.000000050 37 1 0.000000072 -0.000000537 -0.000000178 38 1 -0.000000034 -0.000001244 -0.000000533 39 1 -0.000000599 -0.000001329 -0.000000927 40 1 -0.000000498 -0.000000620 -0.000000601 41 1 -0.000000278 0.000000130 -0.000000137 42 1 -0.000000065 0.000001129 0.000000407 43 1 0.000000239 0.000001414 0.000000736 44 1 0.000000589 0.000000445 0.000000581 45 1 0.000000478 0.000000046 0.000000396 46 1 -0.000000710 0.000000542 -0.000000285 47 1 -0.000000710 0.000001001 -0.000000096 48 1 -0.000000597 0.000000997 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000032 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 3.64D-12 DEPred=-7.43D-12 R=-4.89D-01 Trust test=-4.89D-01 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.82727779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 -0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 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-0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.504080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976748 6.695595 2 9 0 -1.994331 10.815296 2.800161 3 9 0 2.387441 9.359511 -0.035670 4 8 0 1.081010 8.426306 4.480075 5 7 0 1.111715 11.204394 5.090344 6 7 0 2.122927 10.931872 5.939913 7 7 0 2.690423 12.624098 4.552356 8 7 0 -0.489788 7.380845 6.490489 9 7 0 3.765617 4.212182 11.970150 10 6 0 3.042695 11.808004 5.577964 11 6 0 1.467051 12.210287 4.272055 12 6 0 -0.110325 10.433970 5.116350 13 6 0 -0.055210 9.193688 4.184461 14 6 0 -1.352945 8.342988 4.379183 15 6 0 -1.366343 7.119115 3.456256 16 6 0 -1.476124 7.894294 5.808607 17 6 0 -2.183972 7.277372 8.050630 18 6 0 -0.864728 7.031731 7.769225 19 6 0 2.980439 4.692233 11.259923 20 6 0 0.122832 6.437033 8.679356 21 6 0 -0.115402 6.360111 10.059240 22 6 0 0.815461 5.786436 10.908638 23 6 0 2.015154 5.281924 10.387160 24 6 0 2.268645 5.359943 9.011453 25 6 0 1.327989 5.932984 8.170792 26 6 0 0.069230 9.646552 2.735067 27 6 0 1.185631 9.289130 1.978595 28 6 0 1.300307 9.719495 0.666068 29 6 0 0.336654 10.505365 0.054537 30 6 0 -0.781837 10.868905 0.796900 31 6 0 -0.894624 10.438574 2.108515 32 1 0 4.000348 11.863031 6.078357 33 1 0 0.811824 12.606959 3.509008 34 1 0 0.897435 7.979326 5.329611 35 1 0 -2.211481 8.977547 4.142625 36 1 0 -2.733963 7.070047 8.957437 37 1 0 -1.029280 6.766763 10.479636 38 1 0 0.623736 5.733906 11.974881 39 1 0 3.196992 4.969279 8.608649 40 1 0 1.518810 5.987064 7.104853 41 1 0 1.958425 8.674991 2.423763 42 1 0 0.460293 10.822977 -0.974643 43 1 0 -1.568515 11.481844 0.371006 44 1 0 -0.941636 11.084343 4.839500 45 1 0 -0.251105 10.109699 6.148899 46 1 0 -0.485583 6.498865 3.638246 47 1 0 -2.260918 6.517499 3.635826 48 1 0 -1.365829 7.427483 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916603 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441513 3.878641 5.595274 2.844494 0.000000 6 N 5.931756 5.179135 6.184649 3.081328 1.348549 7 N 7.626892 5.318728 5.639088 4.496319 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375471 9 N 9.342769 12.683327 13.135223 9.003731 10.161985 10 C 7.212074 5.837233 6.159331 4.060720 2.081057 11 C 6.590527 4.011687 5.246955 3.809306 1.344501 12 C 4.083904 3.009920 5.825514 2.419677 1.444857 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712540 3.806124 5.594982 2.957446 5.049804 16 C 1.734592 4.225107 7.157483 2.930353 4.262578 17 C 1.713029 6.334058 9.519526 4.972829 5.919996 18 C 2.540625 6.346885 8.769923 4.068076 5.337963 19 C 8.183118 11.567532 12.236239 7.969785 9.163191 20 C 3.979654 7.629973 9.466837 4.744394 6.048688 21 C 4.695208 8.721999 10.824410 6.068579 7.047186 22 C 6.069209 9.946444 11.619633 6.954557 7.955789 23 C 6.759192 10.210618 11.198246 6.756732 7.996757 24 C 6.292588 9.301289 9.892477 5.598790 7.132404 25 C 4.977814 7.982384 8.955979 4.460835 6.109312 26 C 5.260945 2.372442 3.624015 2.357488 3.010146 27 C 6.418413 3.621645 2.346607 2.648172 3.654680 28 C 7.588211 4.075509 1.343088 4.033246 4.670623 29 C 7.835508 3.614970 2.350925 4.945901 5.142832 30 C 6.922658 2.342237 3.607737 4.796067 4.704440 31 C 5.602346 1.352646 4.066185 3.684650 3.674668 32 H 7.999580 6.912343 6.800765 4.784153 3.123167 33 H 6.771544 3.403973 5.058975 4.300382 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241023 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244721 10.599358 6.036574 6.843717 37 H 4.419061 8.734773 11.356407 6.572833 7.302116 38 H 6.765843 10.809731 12.669216 7.976857 8.806885 39 H 7.118189 9.739829 9.729017 5.785633 7.456776 40 H 4.922032 7.361002 7.944495 3.609853 5.607541 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869204 4.502709 2.595631 5.990264 6.111784 43 H 7.364435 2.554682 4.507690 5.765478 5.434406 44 H 4.146591 2.310726 6.150210 3.359381 2.072097 45 H 3.494406 3.840670 6.765619 2.719065 2.043569 46 H 4.204349 4.648686 5.471309 2.622578 5.177061 47 H 3.462170 4.386395 6.569944 3.940150 5.954601 48 H 4.608858 3.467873 4.877594 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442883 6.431314 0.000000 9 N 9.176950 11.266766 7.627291 0.000000 10 C 1.320828 1.357194 5.736800 9.953852 0.000000 11 C 2.201424 1.321532 5.663407 11.336391 2.085638 12 C 2.431784 3.599852 3.369544 10.035344 3.470243 13 C 3.293505 4.409258 2.965303 10.001553 4.286434 14 C 4.606505 5.891241 2.475555 10.044203 5.724077 15 C 5.734167 6.925577 3.169136 10.357299 6.776942 16 C 4.711400 6.427232 1.304398 8.888105 5.982478 17 C 6.029915 8.036487 2.305430 7.756006 7.345662 18 C 5.242477 7.366268 1.377543 6.858405 6.548462 19 C 8.244448 10.391825 6.482176 1.162487 9.106192 20 C 5.631031 7.867936 2.461142 5.389728 6.855039 21 C 6.548280 8.799770 3.730690 4.829853 7.728839 22 C 7.271397 9.522154 4.875023 3.508347 8.344815 23 C 7.191074 9.402576 5.085690 2.591201 8.171532 24 C 6.364117 8.534013 4.248323 3.508869 7.346121 25 C 5.531512 7.727891 2.867757 4.830973 6.646716 26 C 4.017556 4.363367 4.421440 11.335008 4.647088 27 C 4.389666 4.473327 5.177429 11.500561 4.769578 28 C 5.473573 5.047016 6.526685 12.813685 5.614669 29 C 6.165252 5.500876 7.201883 13.904811 6.287112 30 C 5.906962 5.407471 6.683473 13.777982 6.194152 31 C 4.901895 4.858131 5.358666 12.559365 5.423550 32 H 2.100222 2.150303 6.357764 9.659390 1.081906 33 H 3.230202 2.148954 6.155948 12.279580 3.145742 34 H 3.254509 5.039130 1.905310 8.155648 4.395747 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899893 8.926151 3.349440 7.712870 8.199929 37 H 6.920522 9.125634 4.072031 5.633697 8.125360 38 H 8.104768 10.336335 5.833601 3.491000 9.146944 39 H 6.620293 8.677924 4.888210 3.492308 7.481779 40 H 5.115973 7.206812 2.520820 5.645304 6.207815 41 H 4.181374 4.545567 4.920043 10.691871 4.576068 42 H 7.112475 6.226174 8.275212 14.906221 7.111662 43 H 6.703875 6.076758 7.445127 14.691531 6.962905 44 H 3.259709 3.955395 4.079930 10.964989 4.116298 45 H 2.521045 4.186136 2.760489 9.208785 3.749576 46 H 5.635029 6.959963 2.985498 9.629238 6.663198 47 H 6.634275 7.914945 3.468627 10.540140 7.738841 48 H 6.076769 6.932285 4.175760 11.318395 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380062 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883339 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965566 2.518981 1.503247 2.479215 17 C 7.207028 4.782690 4.811565 3.912246 4.669243 18 C 6.669695 4.379737 4.263790 3.667442 4.342920 19 C 10.375056 8.959010 8.918543 8.913518 9.256429 20 C 7.386588 5.359560 5.275881 4.929713 5.473906 21 C 8.379752 6.405351 6.522715 6.142179 6.763161 22 C 9.259302 7.483800 7.588280 7.339736 7.878724 23 C 9.257276 7.670898 7.619828 7.537240 7.927624 24 C 8.368492 6.824740 6.587697 6.593360 6.867899 25 C 7.390807 5.626477 5.332566 5.231809 5.558164 26 C 3.299844 2.514513 1.523586 2.534754 2.994816 27 C 3.724556 3.582690 2.532715 3.619721 3.661287 28 C 4.385771 4.722856 3.806966 4.766733 4.653832 29 C 4.687431 5.082012 4.350900 5.121835 5.092994 30 C 4.351265 4.392920 3.848365 4.420314 4.634085 31 C 3.660243 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211505 6.628397 7.627681 33 H 1.081162 2.855834 3.585862 4.860543 5.904543 34 H 4.398172 2.662017 1.921868 2.469772 3.061718 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125478 5.740505 5.870848 4.948534 5.668843 37 H 8.625409 6.561838 6.816744 6.309102 7.040286 38 H 10.098922 8.346790 8.551123 8.270986 8.856986 39 H 8.615738 7.279928 6.927907 7.069104 7.210616 40 H 6.837831 5.136458 4.613964 4.607237 4.787265 41 H 4.019446 3.824102 2.724671 3.859931 3.813250 42 H 5.519604 6.130019 5.434766 6.172652 6.057067 43 H 4.996346 5.073721 4.697679 5.095524 5.347246 44 H 2.718734 1.091196 2.188471 2.809999 4.220992 45 H 3.299556 1.091388 2.176343 2.732621 4.175844 46 H 6.069171 4.220269 2.783100 2.168432 1.092506 47 H 6.834499 4.706990 3.511145 2.170116 1.092910 48 H 5.863055 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025701 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942217 3.762451 2.451143 2.423824 25 C 4.158089 3.762405 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511701 7.359633 28 C 6.122551 8.522671 7.897233 11.845926 8.739210 29 C 6.573673 8.983931 8.545517 12.897395 9.538582 30 C 5.869203 8.214724 7.958900 12.719310 9.088070 31 C 4.527934 6.853054 6.606899 11.479757 7.760380 32 H 6.768706 7.947575 7.061831 8.905571 7.158336 33 H 5.721195 7.616142 7.214114 11.288156 8.079306 34 H 2.422901 4.170343 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825920 2.737536 2.728299 4.581524 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183362 5.881620 4.632053 2.674491 3.407309 40 H 3.779869 4.033607 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264540 9.746004 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608962 43 H 6.515102 8.776844 8.662128 13.614709 9.866075 44 H 3.376575 5.133009 5.001286 9.872364 6.121689 45 H 2.554308 3.921050 3.532121 8.118767 4.475658 46 H 2.763849 4.791632 4.182426 8.565464 5.078069 47 H 2.689321 4.480382 4.393036 9.430285 5.579062 48 H 3.434345 5.703686 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029838 9.069985 9.021703 7.912362 6.702400 27 C 8.693025 9.599561 9.351459 8.128501 7.044664 28 C 10.075782 10.982453 10.709934 9.465138 8.405910 29 C 10.838892 11.845213 11.698924 10.508773 9.368192 30 C 10.322999 11.429352 11.445986 10.350507 9.120799 31 C 8.969676 10.099948 10.178105 9.135060 7.873472 32 H 7.941597 8.390479 8.112814 7.341117 6.832660 33 H 9.098813 10.063502 10.119937 9.215122 8.157242 34 H 5.100696 5.995084 5.839870 4.722007 3.527776 35 H 6.800798 8.069975 8.397398 7.540827 6.166307 36 H 2.928283 4.248913 5.272154 5.287103 4.290825 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243782 9.035664 8.656317 7.381290 6.398781 42 H 11.916173 12.911439 12.736226 11.525494 10.406917 43 H 11.054663 12.213218 12.312800 11.263161 10.000812 44 H 7.088492 8.245583 8.554952 7.776879 6.541040 45 H 5.419280 6.517920 6.812210 6.091267 4.901687 46 H 6.433153 7.420166 7.299484 6.144450 4.914595 47 H 6.774088 7.930470 8.086529 7.124201 5.812730 48 H 7.825951 8.928226 8.927636 7.816056 6.534588 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616409 5.599611 6.416996 7.179994 7.193842 33 H 3.148720 3.672858 4.081467 4.071346 3.593900 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039861 4.996959 5.053681 4.100609 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335362 9.139796 10.509601 11.159105 10.518753 38 H 10.049400 10.624551 12.009660 12.843047 12.381079 39 H 8.133803 8.164822 9.447040 10.583129 10.566934 40 H 5.881171 6.106814 7.445586 8.456921 8.301544 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930178 4.986493 4.051489 45 H 3.459967 4.486533 5.711443 6.135411 5.431571 46 H 3.321368 3.651435 4.732410 5.437931 5.220945 47 H 4.003989 4.723034 5.635119 5.956181 5.402029 48 H 2.662834 3.187476 3.923731 4.232049 3.844454 31 32 33 34 35 31 C 0.000000 32 H 6.461383 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027111 4.973621 0.000000 35 H 2.829544 7.117576 4.765970 3.474297 0.000000 36 H 7.850979 8.752870 8.539050 5.212961 5.205185 37 H 9.141991 8.404782 9.278319 5.630746 6.814901 38 H 11.035602 9.150775 10.906202 7.019718 8.938898 39 H 9.429012 7.387258 9.488389 5.010034 8.078562 40 H 7.113649 6.460551 7.566568 2.739836 5.624309 41 H 3.368901 5.262044 4.237077 3.170741 4.520414 42 H 3.389606 7.959806 4.838315 6.929723 6.060563 43 H 2.135761 7.983194 4.096212 6.552580 4.572747 44 H 2.806690 5.154059 2.676414 3.641912 2.556703 45 H 4.104507 4.599347 3.786178 2.555165 3.024893 46 H 4.246022 7.406213 6.245701 2.639171 3.062187 47 H 4.424282 8.587440 6.821976 3.870535 2.512196 48 H 3.062409 7.870326 5.725516 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305432 0.000000 38 H 4.707907 2.456627 0.000000 39 H 6.301675 4.959124 4.305556 0.000000 40 H 4.763506 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801409 10.082422 7.315680 5.415794 42 H 11.087559 12.242231 13.914580 11.558322 9.475483 43 H 9.723631 11.167236 13.133723 11.531796 9.223279 44 H 6.023654 7.103542 9.054901 8.290279 6.096546 45 H 4.826174 5.525944 7.338596 6.660605 4.587218 46 H 5.803038 6.868187 8.444835 6.372276 4.036941 47 H 5.371091 6.958218 8.858617 7.544186 5.157699 48 H 6.700424 8.105699 9.917321 8.081529 5.697113 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986483 4.529726 0.000000 45 H 4.562570 7.194422 6.082959 1.772368 0.000000 46 H 3.490511 6.393072 6.056210 4.762101 4.404144 47 H 4.891495 6.870121 5.981905 4.903611 4.822737 48 H 3.550660 5.128924 4.541801 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562029728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000023 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3100. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2413 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3100. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2039 996. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 0.000000641 0.000000266 2 9 0.000000328 0.000001080 0.000000655 3 9 -0.000000335 0.000000456 -0.000000065 4 8 -0.000000104 -0.000000022 -0.000000041 5 7 0.000000628 -0.000000225 0.000000562 6 7 0.000000571 -0.000000498 0.000000069 7 7 0.000001179 -0.000000404 0.000000570 8 7 -0.000000172 0.000000024 -0.000000136 9 7 -0.000000448 -0.000002067 -0.000001134 10 6 0.000000865 -0.000000666 0.000000336 11 6 0.000000736 -0.000000235 0.000000533 12 6 0.000000501 0.000000268 0.000000401 13 6 -0.000000005 0.000000367 0.000000150 14 6 -0.000000161 0.000000642 0.000000130 15 6 -0.000000586 0.000000816 -0.000000074 16 6 -0.000000129 0.000000333 0.000000164 17 6 -0.000000084 0.000000175 0.000000045 18 6 -0.000000130 -0.000000059 -0.000000269 19 6 -0.000000404 -0.000001713 -0.000000975 20 6 -0.000000195 -0.000000538 -0.000000382 21 6 -0.000000099 -0.000000719 -0.000000292 22 6 -0.000000183 -0.000001120 -0.000000524 23 6 -0.000000293 -0.000001352 -0.000000764 24 6 -0.000000430 -0.000001138 -0.000000757 25 6 -0.000000391 -0.000000728 -0.000000606 26 6 0.000000001 0.000000554 0.000000230 27 6 -0.000000167 0.000000406 0.000000069 28 6 -0.000000197 0.000000637 0.000000095 29 6 -0.000000045 0.000000965 0.000000360 30 6 0.000000124 0.000001129 0.000000556 31 6 0.000000161 0.000000927 0.000000466 32 1 0.000000931 -0.000001053 0.000000232 33 1 0.000000831 0.000000258 0.000000632 34 1 -0.000000130 -0.000000136 -0.000000173 35 1 -0.000000019 0.000000893 0.000000340 36 1 -0.000000035 0.000000172 0.000000050 37 1 0.000000055 -0.000000578 -0.000000178 38 1 -0.000000063 -0.000001267 -0.000000538 39 1 -0.000000589 -0.000001292 -0.000000942 40 1 -0.000000474 -0.000000587 -0.000000563 41 1 -0.000000272 0.000000126 -0.000000137 42 1 -0.000000070 0.000001134 0.000000403 43 1 0.000000244 0.000001413 0.000000728 44 1 0.000000601 0.000000438 0.000000611 45 1 0.000000484 0.000000013 0.000000301 46 1 -0.000000708 0.000000541 -0.000000279 47 1 -0.000000700 0.000001003 -0.000000097 48 1 -0.000000598 0.000000988 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000604 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 0.000000035 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= -4.64D-11 DEPred=-8.50D-12 R= 5.45D+00 Trust test= 5.45D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.40583226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.118146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976749 6.695598 2 9 0 -1.994332 10.815301 2.800161 3 9 0 2.387431 9.359498 -0.035675 4 8 0 1.081006 8.426309 4.480075 5 7 0 1.111722 11.204391 5.090345 6 7 0 2.122922 10.931871 5.939928 7 7 0 2.690449 12.624072 4.552355 8 7 0 -0.489790 7.380851 6.490492 9 7 0 3.765625 4.212194 11.970148 10 6 0 3.042702 11.807989 5.577977 11 6 0 1.467076 12.210268 4.272045 12 6 0 -0.110324 10.433976 5.116347 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352950 8.342994 4.379186 15 6 0 -1.366353 7.119122 3.456259 16 6 0 -1.476127 7.894300 5.808610 17 6 0 -2.183975 7.277371 8.050631 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980446 4.692243 11.259921 20 6 0 0.122832 6.437035 8.679356 21 6 0 -0.115420 6.360073 10.059236 22 6 0 0.815446 5.786400 10.908632 23 6 0 2.015158 5.281930 10.387159 24 6 0 2.268666 5.359990 9.011458 25 6 0 1.328008 5.933028 8.170798 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185624 9.289125 1.978592 28 6 0 1.300299 9.719487 0.666064 29 6 0 0.336647 10.505358 0.054533 30 6 0 -0.781841 10.868903 0.796897 31 6 0 -0.894627 10.438575 2.108513 32 1 0 4.000350 11.863015 6.078380 33 1 0 0.811862 12.606936 3.508985 34 1 0 0.897431 7.979330 5.329612 35 1 0 -2.211485 8.977556 4.142630 36 1 0 -2.733966 7.070046 8.957437 37 1 0 -1.029314 6.766690 10.479629 38 1 0 0.623706 5.733838 11.974872 39 1 0 3.197029 4.969359 8.608657 40 1 0 1.518843 5.987137 7.104863 41 1 0 1.958417 8.674984 2.423760 42 1 0 0.460285 10.822967 -0.974648 43 1 0 -1.568518 11.481843 0.371003 44 1 0 -0.941630 11.084354 4.839493 45 1 0 -0.251109 10.109708 6.148896 46 1 0 -0.485593 6.498870 3.638246 47 1 0 -2.260928 6.517507 3.635832 48 1 0 -1.365842 7.427489 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441518 3.878648 5.595279 2.844488 0.000000 6 N 5.931751 5.179142 6.184671 3.081331 1.348549 7 N 7.626899 5.318742 5.639086 4.496304 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375466 9 N 9.342771 12.683327 13.135217 9.003729 10.161973 10 C 7.212072 5.837243 6.159350 4.060715 2.081057 11 C 6.590538 4.011699 5.246942 3.809288 1.344501 12 C 4.083912 3.009919 5.825514 2.419677 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712536 3.806122 5.594979 2.957449 5.049803 16 C 1.734592 4.225109 7.157482 2.930352 4.262577 17 C 1.713029 6.334063 9.519525 4.972829 5.920000 18 C 2.540625 6.346889 8.769922 4.068076 5.337962 19 C 8.183119 11.567532 12.236235 7.969783 9.163180 20 C 3.979654 7.629976 9.466835 4.744393 6.048684 21 C 4.695207 8.722015 10.824419 6.068591 7.047210 22 C 6.069208 9.946457 11.619640 6.954566 7.955808 23 C 6.759193 10.210619 11.198242 6.756730 7.996748 24 C 6.292590 9.301279 9.892461 5.598775 7.132368 25 C 4.977817 7.982373 8.955963 4.460818 6.109275 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418413 3.621645 2.346607 2.648172 3.654683 28 C 7.588212 4.075509 1.343088 4.033247 4.670627 29 C 7.835510 3.614970 2.350925 4.945901 5.142839 30 C 6.922661 2.342237 3.607737 4.796067 4.704448 31 C 5.602350 1.352646 4.066185 3.684650 3.674674 32 H 7.999574 6.912354 6.800793 4.784151 3.123167 33 H 6.771563 3.403985 5.058942 4.300360 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241016 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244725 10.599357 6.036575 6.843722 37 H 4.419059 8.734801 11.356426 6.572856 7.302165 38 H 6.765842 10.809750 12.669229 7.976873 8.806918 39 H 7.118192 9.739810 9.728990 5.785607 7.456718 40 H 4.922036 7.360980 7.944467 3.609816 5.607474 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111791 43 H 7.364439 2.554682 4.507690 5.765478 5.434414 44 H 4.146607 2.310725 6.150207 3.359381 2.072098 45 H 3.494410 3.840666 6.765621 2.719067 2.043568 46 H 4.204346 4.648684 5.471303 2.622580 5.177058 47 H 3.462163 4.386394 6.569941 3.940152 5.954600 48 H 4.608854 3.467869 4.877592 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442873 6.431303 0.000000 9 N 9.176932 11.266736 7.627291 0.000000 10 C 1.320828 1.357194 5.736787 9.953821 0.000000 11 C 2.201424 1.321532 5.663400 11.336371 2.085638 12 C 2.431784 3.599852 3.369546 10.035344 3.470243 13 C 3.293510 4.409254 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925572 3.169137 10.357303 6.776941 16 C 4.711394 6.427229 1.304398 8.888105 5.982471 17 C 6.029908 8.036489 2.305430 7.756008 7.345656 18 C 5.242468 7.366262 1.377543 6.858406 6.548451 19 C 8.244430 10.391798 6.482176 1.162487 9.106163 20 C 5.631019 7.867924 2.461142 5.389728 6.855023 21 C 6.548298 8.799791 3.730694 4.829853 7.728855 22 C 7.271409 9.522167 4.875026 3.508347 8.344824 23 C 7.191057 9.402553 5.085691 2.591201 8.171506 24 C 6.364071 8.533956 4.248321 3.508869 7.346061 25 C 5.531465 7.727836 2.867753 4.830974 6.646658 26 C 4.017568 4.363368 4.421439 11.335006 4.647098 27 C 4.389684 4.473324 5.177428 11.500557 4.769591 28 C 5.473593 5.047018 6.526683 12.813681 5.614687 29 C 6.165271 5.500885 7.201883 13.904808 6.287132 30 C 5.906977 5.407484 6.683473 13.777980 6.194170 31 C 4.901906 4.858141 5.358667 12.559363 5.423563 32 H 2.100222 2.150303 6.357749 9.659351 1.081906 33 H 3.230202 2.148954 6.155943 12.279563 3.145742 34 H 3.254506 5.039114 1.905309 8.155646 4.395737 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899885 8.926155 3.349440 7.712874 8.199924 37 H 6.920564 9.125686 4.072038 5.633696 8.125404 38 H 8.104797 10.336368 5.833605 3.491000 9.146972 39 H 6.620224 8.677837 4.888205 3.492308 7.481691 40 H 5.115895 7.206724 2.520812 5.645303 6.207725 41 H 4.181391 4.545556 4.920041 10.691866 4.576077 42 H 7.112495 6.226184 8.275211 14.906218 7.111684 43 H 6.703889 6.076775 7.445128 14.691529 6.962924 44 H 3.259707 3.955399 4.079937 10.964993 4.116298 45 H 2.521040 4.186136 2.760492 9.208789 3.749573 46 H 5.635032 6.959953 2.985500 9.629243 6.663195 47 H 6.634275 7.914941 3.468628 10.540144 7.738839 48 H 6.076775 6.932283 4.175761 11.318399 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380055 1.552338 0.000000 14 C 4.787467 2.541600 1.563881 0.000000 15 C 5.883333 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965569 2.518982 1.503247 2.479215 17 C 7.207036 4.782699 4.811567 3.912245 4.669240 18 C 6.669694 4.379744 4.263792 3.667442 4.342919 19 C 10.375038 8.959010 8.918543 8.913519 9.256432 20 C 7.386583 5.359565 5.275882 4.929713 5.473906 21 C 8.379777 6.405378 6.522729 6.142184 6.763156 22 C 9.259320 7.483822 7.588291 7.339740 7.878721 23 C 9.257261 7.670900 7.619828 7.537241 7.927626 24 C 8.368447 6.824722 6.587685 6.593357 6.867907 25 C 7.390762 5.626456 5.332552 5.231806 5.558171 26 C 3.299839 2.514513 1.523586 2.534754 2.994814 27 C 3.724543 3.582690 2.532715 3.619720 3.661284 28 C 4.385762 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092991 30 C 4.351269 4.392920 3.848364 4.420314 4.634083 31 C 3.660247 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855835 3.585851 4.860541 5.904533 34 H 4.398156 2.662018 1.921868 2.469773 3.061720 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125487 5.740514 5.870851 4.948534 5.668839 37 H 8.625463 6.561884 6.816770 6.309111 7.040279 38 H 10.098958 8.346823 8.551141 8.270991 8.856980 39 H 8.615667 7.279894 6.927884 7.069098 7.210627 40 H 6.837756 5.136415 4.613935 4.607230 4.787280 41 H 4.019428 3.824103 2.724671 3.859930 3.813248 42 H 5.519603 6.130019 5.434766 6.172652 6.057064 43 H 4.996355 5.073721 4.697679 5.095525 5.347244 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299558 1.091388 2.176342 2.732618 4.175843 46 H 6.069159 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511145 2.170116 1.092910 48 H 5.863049 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025698 2.501347 3.715869 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541159 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280737 6.755624 27 C 4.868212 7.229869 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214727 7.958901 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479756 7.760382 32 H 6.768697 7.947564 7.061816 8.905534 7.158315 33 H 5.721198 7.616157 7.214118 11.288141 8.079305 34 H 2.422901 4.170343 3.155134 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603778 2.939273 37 H 4.825926 2.737529 2.728300 4.581523 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033613 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776848 8.662130 13.614708 9.866077 44 H 3.376584 5.133025 5.001298 9.872368 6.121699 45 H 2.554309 3.921058 3.532128 8.118772 4.475666 46 H 2.763849 4.791629 4.182425 8.565468 5.078069 47 H 2.689319 4.480376 4.393034 9.430287 5.579061 48 H 3.434345 5.703683 5.399192 10.233748 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029851 9.069995 9.021702 7.912349 6.702386 27 C 8.693035 9.599569 9.351456 8.128486 7.044649 28 C 10.075793 10.982461 10.709931 9.465123 8.405895 29 C 10.838904 11.845222 11.698922 10.508760 9.368178 30 C 10.323012 11.429363 11.445986 10.350494 9.120786 31 C 8.969690 10.099959 10.178105 9.135048 7.873459 32 H 7.941608 8.390483 8.112782 7.341050 6.832596 33 H 9.098842 10.063523 10.119926 9.215081 8.157203 34 H 5.100706 5.995093 5.839869 4.721994 3.527760 35 H 6.800803 8.069979 8.397398 7.540823 6.166303 36 H 2.928277 4.248909 5.272157 5.287111 4.290833 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243791 9.035671 8.656313 7.381274 6.398764 42 H 11.916185 12.911448 12.736223 11.525480 10.406903 43 H 11.054676 12.213230 12.312800 11.263149 10.000800 44 H 7.088523 8.245610 8.554958 7.776866 6.541025 45 H 5.419311 6.517946 6.812215 6.091252 4.901669 46 H 6.433148 7.420163 7.299488 6.144460 4.914605 47 H 6.774076 7.930461 8.086531 7.124214 5.812744 48 H 7.825948 8.928224 8.927639 7.816062 6.534595 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616422 5.599630 6.417021 7.180020 7.193864 33 H 3.148704 3.672829 4.081438 4.071327 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335386 9.139817 10.509622 11.159127 10.518778 38 H 10.049418 10.624567 12.009675 12.843064 12.381097 39 H 8.133780 8.164796 9.447015 10.583105 10.566912 40 H 5.881143 6.106784 7.445558 8.456894 8.301519 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321365 3.651430 4.732405 5.437926 5.220940 47 H 4.003988 4.723032 5.635117 5.956179 5.402027 48 H 2.662833 3.187474 3.923729 4.232046 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461399 0.000000 33 H 3.094385 4.161930 0.000000 34 H 4.431121 5.027103 4.973604 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850982 8.752858 8.539068 5.212961 5.205184 37 H 9.142016 8.404822 9.278377 5.630766 6.814911 38 H 11.035620 9.150800 10.906241 7.019732 8.938904 39 H 9.428990 7.387159 9.488322 5.010012 8.078555 40 H 7.113624 6.460455 7.566498 2.739800 5.624301 41 H 3.368901 5.262060 4.237044 3.170741 4.520414 42 H 3.389606 7.959835 4.838297 6.929723 6.060564 43 H 2.135761 7.983216 4.096215 6.552580 4.572749 44 H 2.806687 5.154058 2.676423 3.641914 2.556706 45 H 4.104505 4.599344 3.786183 2.555168 3.024887 46 H 4.246019 7.406213 6.245684 2.639173 3.062187 47 H 4.424281 8.587439 6.821970 3.870537 2.512197 48 H 3.062406 7.870333 5.725504 3.736734 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305414 0.000000 38 H 4.707900 2.456625 0.000000 39 H 6.301685 4.959123 4.305557 0.000000 40 H 4.763518 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801428 10.082436 7.315652 5.415761 42 H 11.087560 12.242253 13.914597 11.558297 9.475458 43 H 9.723635 11.167261 13.133741 11.531775 9.223256 44 H 6.023670 7.103593 9.054939 8.290251 6.096511 45 H 4.826181 5.525995 7.338633 6.660576 4.587177 46 H 5.803035 6.868178 8.444829 6.372291 4.036962 47 H 5.371084 6.958198 8.858602 7.544206 5.157726 48 H 6.700420 8.105695 9.917318 8.081538 5.697125 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393067 6.056206 4.762104 4.404145 47 H 4.891493 6.870118 5.981904 4.903615 4.822735 48 H 3.550661 5.128920 4.541797 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564022505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000024 -0.000005 0.000010 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 0.000000650 0.000000184 2 9 0.000000318 0.000001085 0.000000643 3 9 -0.000000353 0.000000472 -0.000000066 4 8 -0.000000181 0.000000003 -0.000000142 5 7 0.000000859 0.000000038 0.000000241 6 7 0.000000665 -0.000000579 0.000000358 7 7 0.000000744 -0.000000365 0.000000300 8 7 -0.000000270 0.000000013 -0.000000014 9 7 -0.000000430 -0.000002073 -0.000001120 10 6 0.000000869 -0.000000931 0.000000447 11 6 0.000000740 -0.000000032 0.000000597 12 6 0.000000452 0.000000127 0.000000394 13 6 0.000000110 0.000000303 0.000000146 14 6 -0.000000155 0.000000634 0.000000136 15 6 -0.000000551 0.000000779 -0.000000092 16 6 -0.000000059 0.000000454 -0.000000012 17 6 0.000000045 0.000000175 0.000000029 18 6 -0.000000080 -0.000000175 -0.000000064 19 6 -0.000000345 -0.000001781 -0.000000919 20 6 -0.000000244 -0.000000507 -0.000000334 21 6 -0.000000068 -0.000000699 -0.000000485 22 6 -0.000000167 -0.000001076 -0.000000536 23 6 -0.000000392 -0.000001289 -0.000000771 24 6 -0.000000475 -0.000001141 -0.000000870 25 6 -0.000000453 -0.000000747 -0.000000509 26 6 0.000000032 0.000000568 0.000000209 27 6 -0.000000199 0.000000430 0.000000068 28 6 -0.000000153 0.000000574 0.000000173 29 6 -0.000000045 0.000001000 0.000000333 30 6 0.000000103 0.000001145 0.000000534 31 6 0.000000176 0.000000888 0.000000520 32 1 0.000000971 -0.000001048 0.000000233 33 1 0.000000922 0.000000198 0.000000774 34 1 -0.000000177 -0.000000102 -0.000000152 35 1 -0.000000021 0.000000897 0.000000351 36 1 -0.000000007 0.000000150 0.000000073 37 1 0.000000073 -0.000000532 -0.000000170 38 1 -0.000000030 -0.000001244 -0.000000520 39 1 -0.000000594 -0.000001338 -0.000000924 40 1 -0.000000497 -0.000000627 -0.000000583 41 1 -0.000000278 0.000000140 -0.000000153 42 1 -0.000000063 0.000001133 0.000000393 43 1 0.000000236 0.000001416 0.000000729 44 1 0.000000606 0.000000433 0.000000581 45 1 0.000000475 0.000000044 0.000000378 46 1 -0.000000720 0.000000545 -0.000000286 47 1 -0.000000717 0.000000997 -0.000000094 48 1 -0.000000598 0.000000995 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000046 Search for a local minimum. Step number 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= 1.86D-11 DEPred=-1.12D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.69017708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 -0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 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0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000029 0.000004 NO Predicted change in Energy=-1.568471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976751 6.695596 2 9 0 -1.994332 10.815293 2.800161 3 9 0 2.387443 9.359514 -0.035669 4 8 0 1.081011 8.426307 4.480075 5 7 0 1.111713 11.204396 5.090344 6 7 0 2.122926 10.931875 5.939911 7 7 0 2.690417 12.624104 4.552356 8 7 0 -0.489787 7.380843 6.490489 9 7 0 3.765614 4.212176 11.970149 10 6 0 3.042692 11.808008 5.577962 11 6 0 1.467046 12.210291 4.272056 12 6 0 -0.110325 10.433970 5.116350 13 6 0 -0.055210 9.193688 4.184461 14 6 0 -1.352944 8.342987 4.379183 15 6 0 -1.366341 7.119113 3.456256 16 6 0 -1.476122 7.894294 5.808607 17 6 0 -2.183970 7.277375 8.050631 18 6 0 -0.864727 7.031732 7.769225 19 6 0 2.980437 4.692228 11.259923 20 6 0 0.122833 6.437032 8.679356 21 6 0 -0.115399 6.360118 10.059241 22 6 0 0.815464 5.786441 10.908639 23 6 0 2.015152 5.281920 10.387160 24 6 0 2.268640 5.359933 9.011452 25 6 0 1.327986 5.932976 8.170791 26 6 0 0.069231 9.646552 2.735067 27 6 0 1.185632 9.289132 1.978595 28 6 0 1.300309 9.719497 0.666068 29 6 0 0.336655 10.505366 0.054537 30 6 0 -0.781837 10.868904 0.796900 31 6 0 -0.894624 10.438573 2.108514 32 1 0 4.000346 11.863037 6.078354 33 1 0 0.811817 12.606963 3.509011 34 1 0 0.897436 7.979327 5.329611 35 1 0 -2.211480 8.977545 4.142624 36 1 0 -2.733961 7.070052 8.957438 37 1 0 -1.029273 6.766776 10.479637 38 1 0 0.623741 5.733916 11.974883 39 1 0 3.196985 4.969263 8.608648 40 1 0 1.518804 5.987050 7.104852 41 1 0 1.958427 8.674993 2.423764 42 1 0 0.460294 10.822978 -0.974643 43 1 0 -1.568516 11.481842 0.371006 44 1 0 -0.941638 11.084342 4.839500 45 1 0 -0.251105 10.109699 6.148899 46 1 0 -0.485579 6.498864 3.638247 47 1 0 -2.260915 6.517497 3.635826 48 1 0 -1.365826 7.427481 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916601 0.000000 3 F 8.710065 5.418595 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441509 3.878641 5.595274 2.844495 0.000000 6 N 5.931754 5.179135 6.184646 3.081327 1.348549 7 N 7.626888 5.318727 5.639088 4.496322 2.190275 8 N 2.553697 5.260953 7.401644 2.757202 4.375473 9 N 9.342769 12.683329 13.135225 9.003733 10.161991 10 C 7.212071 5.837232 6.159329 4.060721 2.081057 11 C 6.590522 4.011686 5.246957 3.809308 1.344500 12 C 4.083901 3.009920 5.825513 2.419677 1.444856 13 C 4.031215 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712542 3.806124 5.594983 2.957446 5.049805 16 C 1.734592 4.225107 7.157484 2.930352 4.262578 17 C 1.713029 6.334056 9.519526 4.972828 5.919994 18 C 2.540625 6.346884 8.769924 4.068076 5.337963 19 C 8.183117 11.567533 12.236241 7.969787 9.163196 20 C 3.979654 7.629973 9.466838 4.744394 6.048690 21 C 4.695208 8.721997 10.824409 6.068578 7.047183 22 C 6.069209 9.946443 11.619632 6.954556 7.955788 23 C 6.759192 10.210619 11.198248 6.756733 7.996761 24 C 6.292588 9.301292 9.892481 5.598794 7.132413 25 C 4.977814 7.982386 8.955982 4.460839 6.109321 26 C 5.260944 2.372442 3.624015 2.357488 3.010146 27 C 6.418412 3.621645 2.346607 2.648172 3.654680 28 C 7.588211 4.075509 1.343088 4.033246 4.670622 29 C 7.835507 3.614969 2.350925 4.945901 5.142831 30 C 6.922657 2.342237 3.607737 4.796067 4.704440 31 C 5.602344 1.352646 4.066185 3.684650 3.674667 32 H 7.999578 6.912342 6.800762 4.784153 3.123166 33 H 6.771539 3.403971 5.058980 4.300386 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241024 35 H 2.843640 2.286193 6.225282 3.355329 4.111040 36 H 2.447689 7.244719 10.599358 6.036573 6.843715 37 H 4.419061 8.734769 11.356404 6.572830 7.302107 38 H 6.765843 10.809728 12.669214 7.976855 8.806881 39 H 7.118189 9.739834 9.729023 5.785639 7.456789 40 H 4.922031 7.361007 7.944501 3.609860 5.607554 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869204 4.502709 2.595631 5.990265 6.111783 43 H 7.364433 2.554682 4.507690 5.765478 5.434405 44 H 4.146586 2.310727 6.150210 3.359381 2.072097 45 H 3.494402 3.840671 6.765619 2.719065 2.043569 46 H 4.204351 4.648687 5.471311 2.622578 5.177062 47 H 3.462173 4.386395 6.569945 3.940150 5.954601 48 H 4.608860 3.467873 4.877594 3.358344 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442885 6.431317 0.000000 9 N 9.176958 11.266776 7.627291 0.000000 10 C 1.320828 1.357194 5.736803 9.953861 0.000000 11 C 2.201424 1.321532 5.663409 11.336398 2.085638 12 C 2.431784 3.599851 3.369545 10.035347 3.470243 13 C 3.293505 4.409259 2.965304 10.001555 4.286434 14 C 4.606505 5.891241 2.475555 10.044203 5.724078 15 C 5.734167 6.925578 3.169135 10.357298 6.776942 16 C 4.711400 6.427233 1.304398 8.888104 5.982478 17 C 6.029914 8.036485 2.305430 7.756006 7.345661 18 C 5.242478 7.366269 1.377543 6.858405 6.548464 19 C 8.244455 10.391834 6.482176 1.162487 9.106200 20 C 5.631033 7.867939 2.461142 5.389728 6.855042 21 C 6.548278 8.799767 3.730689 4.829853 7.728837 22 C 7.271396 9.522154 4.875023 3.508347 8.344815 23 C 7.191079 9.402583 5.085690 2.591201 8.171539 24 C 6.364128 8.534026 4.248324 3.508869 7.346134 25 C 5.531523 7.727903 2.867758 4.830973 6.646728 26 C 4.017554 4.363367 4.421440 11.335010 4.647087 27 C 4.389664 4.473328 5.177430 11.500563 4.769576 28 C 5.473571 5.047016 6.526685 12.813687 5.614667 29 C 6.165250 5.500875 7.201884 13.904813 6.287109 30 C 5.906960 5.407470 6.683474 13.777984 6.194150 31 C 4.901893 4.858130 5.358666 12.559366 5.423549 32 H 2.100222 2.150303 6.357767 9.659401 1.081906 33 H 3.230202 2.148954 6.155949 12.279586 3.145742 34 H 3.254509 5.039133 1.905311 8.155650 4.395748 35 H 5.082984 6.123223 3.320565 10.940957 6.138244 36 H 6.899891 8.926148 3.349440 7.712870 8.199927 37 H 6.920514 9.125625 4.072030 5.633698 8.125352 38 H 8.104765 10.336331 5.833600 3.491000 9.146940 39 H 6.620310 8.677943 4.888210 3.492308 7.481798 40 H 5.115989 7.206830 2.520821 5.645304 6.207833 41 H 4.181371 4.545568 4.920044 10.691873 4.576066 42 H 7.112472 6.226173 8.275212 14.906223 7.111660 43 H 6.703873 6.076756 7.445127 14.691532 6.962903 44 H 3.259709 3.955394 4.079931 10.964991 4.116297 45 H 2.521046 4.186135 2.760490 9.208787 3.749576 46 H 5.635029 6.959965 2.985497 9.629236 6.663199 47 H 6.634275 7.914946 3.468626 10.540138 7.738841 48 H 6.076768 6.932286 4.175759 11.318393 6.976618 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380063 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883340 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965565 2.518981 1.503247 2.479215 17 C 7.207025 4.782688 4.811564 3.912246 4.669244 18 C 6.669695 4.379737 4.263790 3.667442 4.342919 19 C 10.375062 8.959012 8.918545 8.913518 9.256427 20 C 7.386590 5.359560 5.275881 4.929713 5.473905 21 C 8.379748 6.405348 6.522713 6.142178 6.763161 22 C 9.259301 7.483797 7.588278 7.339735 7.878724 23 C 9.257281 7.670900 7.619829 7.537240 7.927622 24 C 8.368503 6.824746 6.587701 6.593361 6.867897 25 C 7.390816 5.626482 5.332570 5.231810 5.558161 26 C 3.299845 2.514513 1.523586 2.534754 2.994817 27 C 3.724557 3.582690 2.532715 3.619721 3.661288 28 C 4.385772 4.722856 3.806966 4.766733 4.653833 29 C 4.687432 5.082012 4.350900 5.121835 5.092995 30 C 4.351264 4.392920 3.848364 4.420314 4.634086 31 C 3.660243 3.108411 2.562013 3.123695 3.613549 32 H 3.130640 4.457050 5.211505 6.628397 7.627682 33 H 1.081162 2.855833 3.585864 4.860544 5.904545 34 H 4.398174 2.662018 1.921868 2.469772 3.061717 35 H 4.898872 2.735721 2.167480 1.093485 2.153864 36 H 8.125474 5.740502 5.870847 4.948534 5.668844 37 H 8.625400 6.561831 6.816740 6.309100 7.040287 38 H 10.098918 8.346786 8.551121 8.270985 8.856986 39 H 8.615754 7.279936 6.927912 7.069104 7.210612 40 H 6.837846 5.136468 4.613971 4.607238 4.787261 41 H 4.019449 3.824102 2.724671 3.859931 3.813251 42 H 5.519605 6.130019 5.434766 6.172652 6.057068 43 H 4.996345 5.073721 4.697679 5.095524 5.347247 44 H 2.718733 1.091196 2.188470 2.809999 4.220992 45 H 3.299556 1.091388 2.176343 2.732621 4.175845 46 H 6.069173 4.220269 2.783100 2.168432 1.092506 47 H 6.834500 4.706990 3.511145 2.170116 1.092910 48 H 5.863056 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715870 1.402410 22 C 5.975344 4.403146 3.772229 2.451083 2.423367 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942217 3.762450 2.451143 2.423824 25 C 4.158089 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240604 5.749114 10.280740 6.755624 27 C 4.868213 7.229869 6.544557 10.511702 7.359634 28 C 6.122551 8.522671 7.897233 11.845928 8.739210 29 C 6.573673 8.983930 8.545517 12.897396 9.538583 30 C 5.869203 8.214723 7.958899 12.719311 9.088071 31 C 4.527933 6.853053 6.606898 11.479758 7.760380 32 H 6.768707 7.947574 7.061833 8.905581 7.158341 33 H 5.721194 7.616138 7.214113 11.288161 8.079308 34 H 2.422901 4.170342 3.155135 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603773 2.939271 37 H 4.825919 2.737537 2.728298 4.581525 2.162659 38 H 6.862917 5.066090 4.646227 2.674004 3.406726 39 H 6.183362 5.881619 4.632053 2.674491 3.407309 40 H 3.779869 4.033605 2.685884 4.591029 2.151809 41 H 4.884955 7.125618 6.264540 9.746006 6.892772 42 H 7.638022 10.050821 9.622082 13.914806 10.608963 43 H 6.515101 8.776843 8.662127 13.614710 9.866075 44 H 3.376573 5.133005 5.001285 9.872366 6.121688 45 H 2.554308 3.921047 3.532120 8.118769 4.475659 46 H 2.763849 4.791633 4.182425 8.565462 5.078067 47 H 2.689321 4.480384 4.393036 9.430282 5.579061 48 H 3.434345 5.703687 5.399192 10.233743 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029836 9.069983 9.021704 7.912365 6.702404 27 C 8.693023 9.599560 9.351460 8.128505 7.044668 28 C 10.075781 10.982452 10.709935 9.465141 8.405913 29 C 10.838891 11.845212 11.698925 10.508777 9.368195 30 C 10.322997 11.429351 11.445987 10.350510 9.120801 31 C 8.969674 10.099947 10.178106 9.135063 7.873475 32 H 7.941596 8.390480 8.112823 7.341133 6.832674 33 H 9.098809 10.063500 10.119941 9.215131 8.157251 34 H 5.100694 5.995083 5.839871 4.722010 3.527780 35 H 6.800797 8.069974 8.397398 7.540828 6.166308 36 H 2.928284 4.248912 5.272153 5.287102 4.290823 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243781 9.035663 8.656318 7.381294 6.398785 42 H 11.916172 12.911438 12.736227 11.525497 10.406920 43 H 11.054661 12.213217 12.312800 11.263164 10.000815 44 H 7.088488 8.245581 8.554953 7.776884 6.541044 45 H 5.419276 6.517918 6.812211 6.091273 4.901693 46 H 6.433153 7.420166 7.299482 6.144447 4.914591 47 H 6.774089 7.930470 8.086527 7.124197 5.812726 48 H 7.825951 8.928225 8.927635 7.816054 6.534586 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616408 5.599609 6.416993 7.179991 7.193840 33 H 3.148723 3.672862 4.081471 4.071349 3.593902 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039861 4.996958 5.053681 4.100609 36 H 7.294802 8.306129 9.593837 10.024556 9.210670 37 H 8.335358 9.139792 10.509598 11.159101 10.518749 38 H 10.049398 10.624549 12.009658 12.843045 12.381077 39 H 8.133808 8.164827 9.447046 10.583135 10.566939 40 H 5.881177 6.106820 7.445591 8.456926 8.301548 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991596 4.930178 4.986494 4.051490 45 H 3.459966 4.486533 5.711442 6.135411 5.431571 46 H 3.321369 3.651436 4.732412 5.437932 5.220946 47 H 4.003990 4.723035 5.635120 5.956182 5.402029 48 H 2.662835 3.187476 3.923732 4.232050 3.844455 31 32 33 34 35 31 C 0.000000 32 H 6.461381 0.000000 33 H 3.094390 4.161930 0.000000 34 H 4.431121 5.027113 4.973624 0.000000 35 H 2.829543 7.117576 4.765970 3.474297 0.000000 36 H 7.850978 8.752869 8.539045 5.212961 5.205185 37 H 9.141987 8.404774 9.278309 5.630742 6.814899 38 H 11.035600 9.150772 10.906197 7.019717 8.938897 39 H 9.429016 7.387280 9.488403 5.010039 8.078563 40 H 7.113654 6.460571 7.566581 2.739844 5.624311 41 H 3.368901 5.262042 4.237082 3.170741 4.520414 42 H 3.389606 7.959803 4.838319 6.929723 6.060563 43 H 2.135761 7.983192 4.096213 6.552580 4.572747 44 H 2.806690 5.154059 2.676412 3.641912 2.556702 45 H 4.104508 4.599348 3.786178 2.555165 3.024894 46 H 4.246023 7.406214 6.245704 2.639170 3.062187 47 H 4.424282 8.587440 6.821977 3.870535 2.512196 48 H 3.062410 7.870325 5.725518 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305434 0.000000 38 H 4.707908 2.456627 0.000000 39 H 6.301673 4.959124 4.305557 0.000000 40 H 4.763505 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801406 10.082420 7.315686 5.415800 42 H 11.087558 12.242227 13.914578 11.558327 9.475488 43 H 9.723630 11.167231 13.133720 11.531801 9.223284 44 H 6.023650 7.103534 9.054896 8.290287 6.096554 45 H 4.826170 5.525936 7.338591 6.660613 4.587227 46 H 5.803040 6.868188 8.444835 6.372271 4.036936 47 H 5.371094 6.958221 8.858618 7.544180 5.157692 48 H 6.700425 8.105700 9.917321 8.081526 5.697110 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986484 4.529727 0.000000 45 H 4.562570 7.194422 6.082960 1.772368 0.000000 46 H 3.490512 6.393074 6.056211 4.762101 4.404144 47 H 4.891496 6.870121 5.981905 4.903611 4.822737 48 H 3.550661 5.128925 4.541802 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303223 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561460816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000026 0.000007 -0.000012 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2987 941. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 0.000000607 0.000000303 2 9 0.000000329 0.000001082 0.000000660 3 9 -0.000000338 0.000000452 -0.000000060 4 8 -0.000000073 -0.000000041 -0.000000033 5 7 0.000000477 -0.000000321 0.000000623 6 7 0.000000620 -0.000000485 0.000000057 7 7 0.000001257 -0.000000457 0.000000670 8 7 -0.000000113 0.000000028 -0.000000211 9 7 -0.000000485 -0.000002044 -0.000001167 10 6 0.000000868 -0.000000548 0.000000243 11 6 0.000000858 -0.000000221 0.000000534 12 6 0.000000488 0.000000264 0.000000386 13 6 -0.000000027 0.000000366 0.000000167 14 6 -0.000000166 0.000000625 0.000000139 15 6 -0.000000592 0.000000838 -0.000000065 16 6 -0.000000212 0.000000370 0.000000141 17 6 -0.000000154 0.000000181 0.000000054 18 6 -0.000000193 -0.000000034 -0.000000233 19 6 -0.000000322 -0.000001759 -0.000000903 20 6 -0.000000178 -0.000000551 -0.000000380 21 6 -0.000000107 -0.000000726 -0.000000254 22 6 -0.000000220 -0.000001107 -0.000000518 23 6 -0.000000307 -0.000001343 -0.000000785 24 6 -0.000000416 -0.000001137 -0.000000769 25 6 -0.000000381 -0.000000722 -0.000000624 26 6 -0.000000006 0.000000552 0.000000238 27 6 -0.000000135 0.000000391 0.000000046 28 6 -0.000000219 0.000000662 0.000000065 29 6 -0.000000033 0.000000954 0.000000375 30 6 0.000000139 0.000001122 0.000000561 31 6 0.000000121 0.000000957 0.000000433 32 1 0.000000884 -0.000001062 0.000000209 33 1 0.000000801 0.000000274 0.000000597 34 1 -0.000000121 -0.000000146 -0.000000164 35 1 -0.000000013 0.000000897 0.000000339 36 1 -0.000000031 0.000000174 0.000000024 37 1 0.000000062 -0.000000588 -0.000000178 38 1 -0.000000063 -0.000001273 -0.000000532 39 1 -0.000000579 -0.000001290 -0.000000941 40 1 -0.000000465 -0.000000584 -0.000000571 41 1 -0.000000268 0.000000119 -0.000000128 42 1 -0.000000071 0.000001131 0.000000411 43 1 0.000000249 0.000001410 0.000000730 44 1 0.000000587 0.000000447 0.000000616 45 1 0.000000482 0.000000007 0.000000309 46 1 -0.000000698 0.000000538 -0.000000276 47 1 -0.000000694 0.000001006 -0.000000098 48 1 -0.000000597 0.000000987 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000050 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= 1.00D-11 DEPred=-1.57D-11 R=-6.38D-01 Trust test=-6.38D-01 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-4.61292167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 -0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 -0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00242 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 -3.13400 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0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000033 0.000004 NO Predicted change in Energy=-1.972235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976748 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387429 9.359496 -0.035676 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111724 11.204390 5.090345 6 7 0 2.122922 10.931870 5.939930 7 7 0 2.690453 12.624068 4.552355 8 7 0 -0.489790 7.380852 6.490492 9 7 0 3.765627 4.212198 11.970148 10 6 0 3.042704 11.807986 5.577980 11 6 0 1.467081 12.210265 4.272044 12 6 0 -0.110323 10.433977 5.116347 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342995 4.379186 15 6 0 -1.366355 7.119123 3.456260 16 6 0 -1.476127 7.894301 5.808610 17 6 0 -2.183975 7.277370 8.050631 18 6 0 -0.864731 7.031733 7.769226 19 6 0 2.980447 4.692245 11.259921 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115423 6.360068 10.059235 22 6 0 0.815443 5.786395 10.908631 23 6 0 2.015159 5.281932 10.387159 24 6 0 2.268669 5.359997 9.011459 25 6 0 1.328011 5.933034 8.170798 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300298 9.719486 0.666063 29 6 0 0.336646 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000351 11.863011 6.078384 33 1 0 0.811868 12.606932 3.508982 34 1 0 0.897431 7.979331 5.329612 35 1 0 -2.211485 8.977557 4.142631 36 1 0 -2.733967 7.070044 8.957437 37 1 0 -1.029319 6.766680 10.479628 38 1 0 0.623702 5.733830 11.974870 39 1 0 3.197034 4.969371 8.608659 40 1 0 1.518847 5.987148 7.104864 41 1 0 1.958415 8.674983 2.423760 42 1 0 0.460284 10.822966 -0.974649 43 1 0 -1.568519 11.481844 0.371003 44 1 0 -0.941629 11.084356 4.839493 45 1 0 -0.251110 10.109709 6.148896 46 1 0 -0.485594 6.498871 3.638246 47 1 0 -2.260930 6.517508 3.635833 48 1 0 -1.365844 7.427490 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441520 3.878649 5.595279 2.844487 0.000000 6 N 5.931751 5.179143 6.184674 3.081331 1.348549 7 N 7.626900 5.318744 5.639085 4.496302 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375465 9 N 9.342771 12.683327 13.135217 9.003728 10.161970 10 C 7.212073 5.837245 6.159353 4.060714 2.081057 11 C 6.590540 4.011700 5.246940 3.809286 1.344500 12 C 4.083914 3.009919 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712535 3.806122 5.594978 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972829 5.920001 18 C 2.540625 6.346889 8.769921 4.068076 5.337962 19 C 8.183119 11.567532 12.236234 7.969782 9.163178 20 C 3.979654 7.629976 9.466835 4.744393 6.048683 21 C 4.695207 8.722016 10.824420 6.068593 7.047213 22 C 6.069208 9.946458 11.619641 6.954568 7.955809 23 C 6.759193 10.210619 11.198241 6.756730 7.996745 24 C 6.292590 9.301277 9.892459 5.598773 7.132362 25 C 4.977817 7.982371 8.955961 4.460815 6.109268 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033247 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999574 6.912356 6.800797 4.784150 3.123167 33 H 6.771566 3.403987 5.058937 4.300357 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241014 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244726 10.599357 6.036575 6.843723 37 H 4.419059 8.734804 11.356429 6.572859 7.302171 38 H 6.765842 10.809753 12.669231 7.976875 8.806922 39 H 7.118192 9.739807 9.728987 5.785603 7.456709 40 H 4.922036 7.360977 7.944463 3.609811 5.607464 41 H 6.555247 4.510749 2.588713 2.249471 3.771666 42 H 8.869206 4.502709 2.595631 5.990265 6.111792 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146610 2.310725 6.150207 3.359381 2.072098 45 H 3.494411 3.840665 6.765622 2.719068 2.043568 46 H 4.204345 4.648683 5.471302 2.622580 5.177058 47 H 3.462161 4.386394 6.569940 3.940152 5.954600 48 H 4.608853 3.467869 4.877591 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442871 6.431301 0.000000 9 N 9.176928 11.266730 7.627291 0.000000 10 C 1.320828 1.357194 5.736785 9.953815 0.000000 11 C 2.201424 1.321532 5.663399 11.336367 2.085638 12 C 2.431783 3.599852 3.369546 10.035344 3.470243 13 C 3.293510 4.409253 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925571 3.169138 10.357304 6.776941 16 C 4.711393 6.427229 1.304398 8.888105 5.982471 17 C 6.029908 8.036490 2.305430 7.756008 7.345656 18 C 5.242466 7.366261 1.377543 6.858406 6.548450 19 C 8.244427 10.391793 6.482176 1.162487 9.106158 20 C 5.631017 7.867921 2.461142 5.389729 6.855020 21 C 6.548300 8.799794 3.730694 4.829853 7.728857 22 C 7.271410 9.522168 4.875026 3.508347 8.344824 23 C 7.191054 9.402549 5.085691 2.591201 8.171502 24 C 6.364063 8.533946 4.248321 3.508870 7.346052 25 C 5.531457 7.727827 2.867753 4.830974 6.646649 26 C 4.017570 4.363368 4.421439 11.335006 4.647100 27 C 4.389686 4.473324 5.177428 11.500557 4.769592 28 C 5.473596 5.047018 6.526683 12.813680 5.614689 29 C 6.165274 5.500886 7.201882 13.904807 6.287134 30 C 5.906979 5.407486 6.683473 13.777980 6.194173 31 C 4.901908 4.858142 5.358666 12.559363 5.423565 32 H 2.100222 2.150303 6.357747 9.659344 1.081906 33 H 3.230202 2.148954 6.155942 12.279560 3.145742 34 H 3.254505 5.039111 1.905309 8.155646 4.395735 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899885 8.926156 3.349440 7.712875 8.199924 37 H 6.920570 9.125693 4.072039 5.633696 8.125410 38 H 8.104800 10.336372 5.833605 3.491000 9.146975 39 H 6.620213 8.677823 4.888205 3.492309 7.481677 40 H 5.115883 7.206711 2.520811 5.645304 6.207711 41 H 4.181393 4.545555 4.920040 10.691866 4.576078 42 H 7.112498 6.226186 8.275211 14.906217 7.111687 43 H 6.703891 6.076777 7.445128 14.691529 6.962926 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208789 3.749573 46 H 5.635032 6.959951 2.985501 9.629244 6.663195 47 H 6.634275 7.914941 3.468628 10.540145 7.738839 48 H 6.076776 6.932282 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479215 17 C 7.207037 4.782701 4.811568 3.912245 4.669239 18 C 6.669694 4.379744 4.263792 3.667443 4.342919 19 C 10.375034 8.959010 8.918542 8.913519 9.256433 20 C 7.386581 5.359565 5.275882 4.929713 5.473907 21 C 8.379780 6.405381 6.522731 6.142184 6.763156 22 C 9.259321 7.483824 7.588292 7.339740 7.878721 23 C 9.257258 7.670900 7.619828 7.537241 7.927627 24 C 8.368439 6.824718 6.587683 6.593357 6.867908 25 C 7.390755 5.626452 5.332550 5.231805 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724541 3.582691 2.532715 3.619720 3.661284 28 C 4.385760 4.722856 3.806967 4.766732 4.653829 29 C 4.687429 5.082012 4.350900 5.121834 5.092990 30 C 4.351270 4.392920 3.848364 4.420314 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855835 3.585849 4.860540 5.904531 34 H 4.398154 2.662018 1.921868 2.469773 3.061720 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125490 5.740516 5.870851 4.948534 5.668838 37 H 8.625470 6.561890 6.816773 6.309112 7.040278 38 H 10.098963 8.346827 8.551143 8.270992 8.856980 39 H 8.615656 7.279888 6.927881 7.069097 7.210629 40 H 6.837744 5.136408 4.613930 4.607229 4.787282 41 H 4.019426 3.824103 2.724671 3.859929 3.813247 42 H 5.519603 6.130019 5.434766 6.172652 6.057063 43 H 4.996356 5.073721 4.697679 5.095525 5.347243 44 H 2.718741 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069157 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755624 27 C 4.868212 7.229869 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845922 8.739208 29 C 6.573673 8.983932 8.545518 12.897391 9.538582 30 C 5.869204 8.214727 7.958901 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479756 7.760382 32 H 6.768696 7.947563 7.061814 8.905528 7.158311 33 H 5.721198 7.616159 7.214118 11.288138 8.079304 34 H 2.422901 4.170343 3.155134 7.093128 3.768218 35 H 2.118887 4.261908 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.745999 6.892769 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776848 8.662130 13.614708 9.866077 44 H 3.376585 5.133028 5.001300 9.872368 6.121700 45 H 2.554309 3.921060 3.532129 8.118772 4.475666 46 H 2.763849 4.791628 4.182425 8.565470 5.078070 47 H 2.689319 4.480375 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029853 9.069996 9.021702 7.912347 6.702384 27 C 8.693037 9.599571 9.351456 8.128484 7.044646 28 C 10.075794 10.982463 10.709931 9.465121 8.405893 29 C 10.838906 11.845224 11.698921 10.508758 9.368176 30 C 10.323014 11.429365 11.445986 10.350492 9.120784 31 C 8.969692 10.099961 10.178105 9.135046 7.873457 32 H 7.941609 8.390482 8.112776 7.341038 6.832586 33 H 9.098846 10.063525 10.119924 9.215074 8.157196 34 H 5.100708 5.995094 5.839868 4.721991 3.527757 35 H 6.800804 8.069980 8.397398 7.540823 6.166302 36 H 2.928276 4.248909 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243793 9.035672 8.656313 7.381272 6.398761 42 H 11.916186 12.911450 12.736223 11.525478 10.406901 43 H 11.054678 12.213231 12.312799 11.263147 10.000799 44 H 7.088527 8.245613 8.554958 7.776863 6.541022 45 H 5.419315 6.517949 6.812215 6.091249 4.901665 46 H 6.433148 7.420163 7.299489 6.144462 4.914607 47 H 6.774075 7.930460 8.086532 7.124216 5.812746 48 H 7.825948 8.928224 8.927640 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616424 5.599633 6.417024 7.180024 7.193867 33 H 3.148701 3.672825 4.081434 4.071324 3.593893 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024558 9.210675 37 H 8.335389 9.139820 10.509625 11.159130 10.518781 38 H 10.049420 10.624569 12.009677 12.843066 12.381099 39 H 8.133776 8.164792 9.447011 10.583102 10.566908 40 H 5.881139 6.106780 7.445554 8.456891 8.301515 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732404 5.437925 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461401 0.000000 33 H 3.094384 4.161930 0.000000 34 H 4.431121 5.027101 4.973601 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850983 8.752858 8.539071 5.212961 5.205185 37 H 9.142020 8.404827 9.278384 5.630768 6.814912 38 H 11.035623 9.150802 10.906246 7.019734 8.938905 39 H 9.428987 7.387143 9.488312 5.010008 8.078554 40 H 7.113621 6.460441 7.566488 2.739794 5.624300 41 H 3.368901 5.262062 4.237040 3.170741 4.520414 42 H 3.389606 7.959839 4.838295 6.929723 6.060564 43 H 2.135761 7.983219 4.096215 6.552580 4.572749 44 H 2.806687 5.154058 2.676425 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024886 46 H 4.246018 7.406212 6.245681 2.639174 3.062187 47 H 4.424281 8.587438 6.821969 3.870537 2.512197 48 H 3.062406 7.870333 5.725502 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305411 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305557 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801431 10.082438 7.315648 5.415757 42 H 11.087560 12.242256 13.914599 11.558294 9.475454 43 H 9.723635 11.167264 13.133744 11.531772 9.223253 44 H 6.023673 7.103600 9.054943 8.290246 6.096506 45 H 4.826183 5.526002 7.338637 6.660571 4.587171 46 H 5.803034 6.868177 8.444829 6.372293 4.036965 47 H 5.371083 6.958195 8.858600 7.544210 5.157730 48 H 6.700419 8.105694 9.917318 8.081540 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490505 6.393066 6.056205 4.762104 4.404145 47 H 4.891492 6.870118 5.981904 4.903616 4.822735 48 H 3.550660 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564329623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000029 -0.000008 0.000014 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 79. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2336 215. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2094. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2352 1315. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000115 0.000000654 0.000000191 2 9 0.000000296 0.000001091 0.000000656 3 9 -0.000000367 0.000000475 -0.000000055 4 8 -0.000000187 0.000000018 -0.000000166 5 7 0.000000835 0.000000001 0.000000224 6 7 0.000000721 -0.000000588 0.000000451 7 7 0.000000698 -0.000000455 0.000000348 8 7 -0.000000308 0.000000051 -0.000000054 9 7 -0.000000436 -0.000002069 -0.000001125 10 6 0.000000833 -0.000000894 0.000000365 11 6 0.000000826 0.000000095 0.000000560 12 6 0.000000450 0.000000081 0.000000401 13 6 0.000000116 0.000000295 0.000000172 14 6 -0.000000153 0.000000638 0.000000139 15 6 -0.000000540 0.000000763 -0.000000095 16 6 0.000000053 0.000000400 0.000000058 17 6 0.000000016 0.000000190 0.000000033 18 6 -0.000000113 -0.000000154 -0.000000164 19 6 -0.000000433 -0.000001732 -0.000000998 20 6 -0.000000230 -0.000000511 -0.000000310 21 6 -0.000000057 -0.000000720 -0.000000396 22 6 -0.000000055 -0.000001125 -0.000000580 23 6 -0.000000393 -0.000001286 -0.000000756 24 6 -0.000000493 -0.000001146 -0.000000757 25 6 -0.000000364 -0.000000789 -0.000000524 26 6 0.000000020 0.000000570 0.000000244 27 6 -0.000000170 0.000000425 0.000000043 28 6 -0.000000152 0.000000579 0.000000154 29 6 -0.000000059 0.000001001 0.000000352 30 6 0.000000127 0.000001141 0.000000506 31 6 0.000000184 0.000000900 0.000000493 32 1 0.000000963 -0.000001057 0.000000245 33 1 0.000000894 0.000000192 0.000000759 34 1 -0.000000196 -0.000000097 -0.000000146 35 1 -0.000000028 0.000000900 0.000000347 36 1 -0.000000003 0.000000147 0.000000085 37 1 0.000000049 -0.000000527 -0.000000180 38 1 -0.000000042 -0.000001245 -0.000000545 39 1 -0.000000612 -0.000001319 -0.000000927 40 1 -0.000000510 -0.000000613 -0.000000591 41 1 -0.000000273 0.000000137 -0.000000149 42 1 -0.000000063 0.000001130 0.000000400 43 1 0.000000237 0.000001414 0.000000735 44 1 0.000000604 0.000000446 0.000000566 45 1 0.000000480 0.000000051 0.000000380 46 1 -0.000000729 0.000000548 -0.000000288 47 1 -0.000000723 0.000000996 -0.000000094 48 1 -0.000000599 0.000000999 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000042 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -1.00D-11 DEPred=-1.97D-11 R= 5.07D-01 Trust test= 5.07D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.65092823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.909847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976751 6.695597 2 9 0 -1.994332 10.815295 2.800161 3 9 0 2.387439 9.359508 -0.035672 4 8 0 1.081010 8.426308 4.480075 5 7 0 1.111716 11.204395 5.090343 6 7 0 2.122925 10.931875 5.939915 7 7 0 2.690426 12.624095 4.552354 8 7 0 -0.489787 7.380846 6.490490 9 7 0 3.765616 4.212179 11.970149 10 6 0 3.042695 11.808004 5.577965 11 6 0 1.467055 12.210285 4.272051 12 6 0 -0.110324 10.433973 5.116349 13 6 0 -0.055211 9.193689 4.184461 14 6 0 -1.352945 8.342989 4.379184 15 6 0 -1.366344 7.119116 3.456258 16 6 0 -1.476123 7.894297 5.808608 17 6 0 -2.183971 7.277375 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980438 4.692230 11.259922 20 6 0 0.122833 6.437033 8.679356 21 6 0 -0.115406 6.360102 10.059240 22 6 0 0.815457 5.786425 10.908637 23 6 0 2.015154 5.281922 10.387160 24 6 0 2.268649 5.359952 9.011455 25 6 0 1.327993 5.932993 8.170794 26 6 0 0.069229 9.646552 2.735066 27 6 0 1.185630 9.289129 1.978594 28 6 0 1.300306 9.719493 0.666067 29 6 0 0.336652 10.505362 0.054535 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894625 10.438573 2.108514 32 1 0 4.000347 11.863032 6.078360 33 1 0 0.811830 12.606955 3.509002 34 1 0 0.897435 7.979329 5.329611 35 1 0 -2.211481 8.977549 4.142627 36 1 0 -2.733962 7.070051 8.957438 37 1 0 -1.029287 6.766746 10.479635 38 1 0 0.623728 5.733887 11.974879 39 1 0 3.196999 4.969295 8.608651 40 1 0 1.518817 5.987080 7.104856 41 1 0 1.958424 8.674990 2.423763 42 1 0 0.460291 10.822973 -0.974645 43 1 0 -1.568517 11.481841 0.371004 44 1 0 -0.941635 11.084346 4.839498 45 1 0 -0.251106 10.109703 6.148898 46 1 0 -0.485583 6.498866 3.638248 47 1 0 -2.260919 6.517500 3.635829 48 1 0 -1.365831 7.427483 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916603 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441512 3.878643 5.595275 2.844493 0.000000 6 N 5.931753 5.179137 6.184654 3.081329 1.348549 7 N 7.626891 5.318731 5.639088 4.496317 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375472 9 N 9.342770 12.683329 13.135224 9.003733 10.161988 10 C 7.212072 5.837235 6.159335 4.060719 2.081057 11 C 6.590527 4.011690 5.246952 3.809303 1.344500 12 C 4.083904 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712540 3.806123 5.594982 2.957447 5.049804 16 C 1.734592 4.225107 7.157483 2.930352 4.262578 17 C 1.713029 6.334058 9.519526 4.972828 5.919996 18 C 2.540625 6.346886 8.769923 4.068077 5.337963 19 C 8.183118 11.567534 12.236240 7.969786 9.163194 20 C 3.979654 7.629974 9.466838 4.744395 6.048690 21 C 4.695208 8.722004 10.824413 6.068583 7.047194 22 C 6.069209 9.946448 11.619636 6.954560 7.955797 23 C 6.759192 10.210620 11.198246 6.756733 7.996759 24 C 6.292589 9.301288 9.892475 5.598788 7.132400 25 C 4.977815 7.982382 8.955976 4.460832 6.109307 26 C 5.260945 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670624 29 C 7.835508 3.614969 2.350925 4.945901 5.142834 30 C 6.922658 2.342237 3.607737 4.796067 4.704442 31 C 5.602346 1.352646 4.066185 3.684650 3.674669 32 H 7.999577 6.912346 6.800771 4.784153 3.123166 33 H 6.771546 3.403975 5.058969 4.300378 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241022 35 H 2.843640 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244721 10.599358 6.036574 6.843717 37 H 4.419060 8.734780 11.356412 6.572839 7.302129 38 H 6.765843 10.809737 12.669220 7.976862 8.806896 39 H 7.118190 9.739826 9.729013 5.785629 7.456767 40 H 4.922033 7.360998 7.944489 3.609846 5.607528 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869204 4.502709 2.595631 5.990265 6.111786 43 H 7.364435 2.554682 4.507690 5.765478 5.434408 44 H 4.146592 2.310726 6.150209 3.359381 2.072097 45 H 3.494405 3.840669 6.765620 2.719066 2.043569 46 H 4.204350 4.648686 5.471309 2.622579 5.177061 47 H 3.462170 4.386394 6.569944 3.940151 5.954601 48 H 4.608858 3.467872 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442882 6.431313 0.000000 9 N 9.176953 11.266768 7.627291 0.000000 10 C 1.320828 1.357194 5.736799 9.953853 0.000000 11 C 2.201424 1.321532 5.663407 11.336393 2.085638 12 C 2.431784 3.599851 3.369546 10.035348 3.470243 13 C 3.293506 4.409257 2.965304 10.001555 4.286434 14 C 4.606505 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169135 10.357299 6.776942 16 C 4.711398 6.427231 1.304398 8.888105 5.982476 17 C 6.029913 8.036486 2.305430 7.756006 7.345660 18 C 5.242476 7.366268 1.377543 6.858405 6.548461 19 C 8.244451 10.391826 6.482176 1.162487 9.106193 20 C 5.631031 7.867936 2.461142 5.389728 6.855038 21 C 6.548288 8.799778 3.730691 4.829853 7.728846 22 C 7.271404 9.522162 4.875024 3.508347 8.344822 23 C 7.191075 9.402577 5.085690 2.591201 8.171532 24 C 6.364112 8.534006 4.248323 3.508869 7.346113 25 C 5.531506 7.727883 2.867756 4.830973 6.646707 26 C 4.017559 4.363367 4.421440 11.335009 4.647090 27 C 4.389670 4.473327 5.177429 11.500562 4.769580 28 C 5.473577 5.047017 6.526685 12.813686 5.614673 29 C 6.165256 5.500878 7.201883 13.904813 6.287116 30 C 5.906965 5.407474 6.683474 13.777984 6.194156 31 C 4.901897 4.858133 5.358667 12.559366 5.423553 32 H 2.100222 2.150303 6.357763 9.659391 1.081906 33 H 3.230202 2.148954 6.155948 12.279582 3.145742 34 H 3.254509 5.039127 1.905310 8.155650 4.395745 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899890 8.926150 3.349440 7.712871 8.199927 37 H 6.920534 9.125649 4.072033 5.633697 8.125373 38 H 8.104780 10.336348 5.833602 3.491000 9.146956 39 H 6.620283 8.677911 4.888209 3.492308 7.481766 40 H 5.115958 7.206796 2.520818 5.645304 6.207798 41 H 4.181377 4.545565 4.920043 10.691872 4.576070 42 H 7.112479 6.226176 8.275212 14.906223 7.111667 43 H 6.703878 6.076761 7.445128 14.691532 6.962909 44 H 3.259708 3.955395 4.079933 10.964994 4.116297 45 H 2.521044 4.186136 2.760491 9.208790 3.749575 46 H 5.635030 6.959962 2.985498 9.629237 6.663198 47 H 6.634275 7.914944 3.468626 10.540138 7.738840 48 H 6.076770 6.932285 4.175760 11.318395 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207029 4.782692 4.811565 3.912246 4.669243 18 C 6.669696 4.379739 4.263791 3.667442 4.342919 19 C 10.375058 8.959013 8.918545 8.913519 9.256428 20 C 7.386590 5.359562 5.275882 4.929713 5.473905 21 C 8.379760 6.405359 6.522719 6.142180 6.763159 22 C 9.259310 7.483807 7.588284 7.339737 7.878722 23 C 9.257277 7.670902 7.619830 7.537241 7.927623 24 C 8.368487 6.824739 6.587696 6.593360 6.867899 25 C 7.390800 5.626474 5.332564 5.231808 5.558164 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724553 3.582690 2.532715 3.619721 3.661287 28 C 4.385769 4.722856 3.806966 4.766733 4.653832 29 C 4.687431 5.082012 4.350900 5.121834 5.092994 30 C 4.351266 4.392920 3.848365 4.420314 4.634085 31 C 3.660244 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585860 4.860543 5.904541 34 H 4.398169 2.662018 1.921868 2.469772 3.061718 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125478 5.740506 5.870848 4.948534 5.668842 37 H 8.625424 6.561850 6.816751 6.309104 7.040283 38 H 10.098935 8.346800 8.551129 8.270988 8.856983 39 H 8.615727 7.279923 6.927903 7.069102 7.210617 40 H 6.837817 5.136450 4.613959 4.607235 4.787267 41 H 4.019443 3.824102 2.724671 3.859931 3.813250 42 H 5.519604 6.130019 5.434766 6.172652 6.057067 43 H 4.996348 5.073721 4.697679 5.095524 5.347246 44 H 2.718735 1.091196 2.188471 2.810000 4.220992 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069169 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025699 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541159 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280740 6.755625 27 C 4.868213 7.229869 6.544557 10.511702 7.359633 28 C 6.122551 8.522671 7.897233 11.845927 8.739210 29 C 6.573673 8.983931 8.545518 12.897396 9.538583 30 C 5.869203 8.214724 7.958900 12.719311 9.088071 31 C 4.527934 6.853055 6.606899 11.479758 7.760381 32 H 6.768704 7.947572 7.061829 8.905571 7.158335 33 H 5.721195 7.616144 7.214115 11.288158 8.079308 34 H 2.422901 4.170342 3.155135 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825922 2.737534 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881621 4.632053 2.674491 3.407309 40 H 3.779868 4.033608 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264540 9.746005 6.892772 42 H 7.638022 10.050822 9.622082 13.914805 10.608963 43 H 6.515102 8.776844 8.662128 13.614711 9.866076 44 H 3.376576 5.133012 5.001289 9.872368 6.121693 45 H 2.554308 3.921051 3.532123 8.118772 4.475662 46 H 2.763849 4.791632 4.182425 8.565463 5.078068 47 H 2.689320 4.480381 4.393035 9.430283 5.579060 48 H 3.434345 5.703685 5.399192 10.233744 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029842 9.069988 9.021705 7.912360 6.702398 27 C 8.693028 9.599564 9.351460 8.128499 7.044662 28 C 10.075785 10.982456 10.709935 9.465136 8.405907 29 C 10.838896 11.845216 11.698925 10.508771 9.368190 30 C 10.323003 11.429356 11.445988 10.350505 9.120796 31 C 8.969680 10.099952 10.178106 9.135059 7.873470 32 H 7.941604 8.390486 8.112814 7.341109 6.832651 33 H 9.098822 10.063510 10.119939 9.215117 8.157236 34 H 5.100699 5.995087 5.839871 4.722005 3.527774 35 H 6.800799 8.069976 8.397398 7.540826 6.166306 36 H 2.928281 4.248911 5.272154 5.287105 4.290827 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243785 9.035667 8.656317 7.381288 6.398778 42 H 11.916177 12.911443 12.736226 11.525492 10.406915 43 H 11.054667 12.213222 12.312801 11.263159 10.000810 44 H 7.088501 8.245592 8.554956 7.776879 6.541038 45 H 5.419289 6.517929 6.812214 6.091267 4.901685 46 H 6.433151 7.420164 7.299483 6.144451 4.914596 47 H 6.774083 7.930466 8.086527 7.124202 5.812732 48 H 7.825949 8.928224 8.927636 7.816056 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616412 5.599615 6.417001 7.180000 7.193847 33 H 3.148717 3.672852 4.081462 4.071342 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335368 9.139801 10.509607 11.159111 10.518760 38 H 10.049406 10.624556 12.009665 12.843052 12.381085 39 H 8.133799 8.164817 9.447036 10.583125 10.566930 40 H 5.881165 6.106808 7.445580 8.456915 8.301538 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930177 4.986493 4.051489 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321368 3.651435 4.732409 5.437930 5.220944 47 H 4.003989 4.723035 5.635119 5.956181 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461386 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027110 4.973618 0.000000 35 H 2.829544 7.117576 4.765971 3.474297 0.000000 36 H 7.850979 8.752867 8.539052 5.212961 5.205185 37 H 9.141997 8.404795 9.278334 5.630751 6.814903 38 H 11.035608 9.150787 10.906215 7.019723 8.938900 39 H 9.429008 7.387243 9.488378 5.010030 8.078561 40 H 7.113644 6.460534 7.566555 2.739829 5.624307 41 H 3.368901 5.262047 4.237071 3.170741 4.520414 42 H 3.389606 7.959812 4.838312 6.929723 6.060563 43 H 2.135761 7.983199 4.096213 6.552579 4.572747 44 H 2.806689 5.154059 2.676415 3.641912 2.556703 45 H 4.104507 4.599347 3.786179 2.555165 3.024892 46 H 4.246021 7.406214 6.245698 2.639171 3.062187 47 H 4.424282 8.587440 6.821975 3.870535 2.512196 48 H 3.062409 7.870327 5.725514 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305427 0.000000 38 H 4.707905 2.456626 0.000000 39 H 6.301677 4.959124 4.305556 0.000000 40 H 4.763509 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801414 10.082427 7.315675 5.415787 42 H 11.087559 12.242236 13.914586 11.558318 9.475478 43 H 9.723631 11.167242 13.133729 11.531793 9.223274 44 H 6.023656 7.103555 9.054912 8.290276 6.096540 45 H 4.826174 5.525958 7.338607 6.660602 4.587211 46 H 5.803038 6.868184 8.444832 6.372277 4.036945 47 H 5.371090 6.958212 8.858612 7.544188 5.157703 48 H 6.700423 8.105698 9.917320 8.081530 5.697115 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986482 4.529726 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490511 6.393071 6.056209 4.762102 4.404145 47 H 4.891495 6.870120 5.981905 4.903612 4.822736 48 H 3.550661 5.128923 4.541800 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561611813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000018 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 40. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2667 38. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2449 1405. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 0.000000612 0.000000272 2 9 0.000000337 0.000001083 0.000000651 3 9 -0.000000332 0.000000453 -0.000000069 4 8 -0.000000098 -0.000000036 -0.000000048 5 7 0.000000569 -0.000000264 0.000000580 6 7 0.000000565 -0.000000455 0.000000038 7 7 0.000001214 -0.000000377 0.000000556 8 7 -0.000000173 0.000000038 -0.000000208 9 7 -0.000000411 -0.000002086 -0.000001102 10 6 0.000000869 -0.000000668 0.000000344 11 6 0.000000787 -0.000000269 0.000000582 12 6 0.000000496 0.000000270 0.000000398 13 6 -0.000000014 0.000000377 0.000000147 14 6 -0.000000169 0.000000643 0.000000139 15 6 -0.000000583 0.000000826 -0.000000065 16 6 -0.000000150 0.000000367 0.000000115 17 6 -0.000000138 0.000000172 0.000000052 18 6 -0.000000165 -0.000000045 -0.000000202 19 6 -0.000000625 -0.000001582 -0.000001175 20 6 -0.000000197 -0.000000544 -0.000000382 21 6 -0.000000098 -0.000000743 -0.000000216 22 6 -0.000000033 -0.000001192 -0.000000584 23 6 -0.000000212 -0.000001397 -0.000000688 24 6 -0.000000445 -0.000001148 -0.000000580 25 6 -0.000000323 -0.000000751 -0.000000607 26 6 -0.000000005 0.000000555 0.000000228 27 6 -0.000000164 0.000000400 0.000000067 28 6 -0.000000202 0.000000638 0.000000098 29 6 -0.000000039 0.000000968 0.000000357 30 6 0.000000123 0.000001128 0.000000567 31 6 0.000000144 0.000000930 0.000000460 32 1 0.000000918 -0.000001047 0.000000214 33 1 0.000000831 0.000000259 0.000000624 34 1 -0.000000110 -0.000000151 -0.000000156 35 1 -0.000000014 0.000000893 0.000000341 36 1 -0.000000027 0.000000166 0.000000041 37 1 0.000000041 -0.000000582 -0.000000185 38 1 -0.000000086 -0.000001265 -0.000000566 39 1 -0.000000609 -0.000001263 -0.000000953 40 1 -0.000000476 -0.000000570 -0.000000589 41 1 -0.000000271 0.000000123 -0.000000137 42 1 -0.000000069 0.000001132 0.000000403 43 1 0.000000246 0.000001414 0.000000729 44 1 0.000000592 0.000000440 0.000000613 45 1 0.000000480 0.000000015 0.000000306 46 1 -0.000000704 0.000000539 -0.000000279 47 1 -0.000000699 0.000001005 -0.000000097 48 1 -0.000000597 0.000000990 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000606 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 0.000000056 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= -1.23D-11 DEPred=-9.91D-12 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-6.40340793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 -0.00000 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D84 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13959 D85 0.00619 0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.11743 0.00000 0.00000 -0.00000 -0.00000 -3.11744 D88 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D91 0.00627 -0.00000 0.00000 -0.00000 -0.00000 0.00627 D92 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 D93 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D96 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13298 -0.00000 0.00000 0.00000 0.00000 -3.13298 D99 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D100 0.00487 -0.00000 0.00000 0.00000 0.00000 0.00487 D101 -3.12679 -0.00000 0.00000 -0.00000 -0.00000 -3.12679 D102 0.01503 -0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.743285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964506 7.976747 6.695599 2 9 0 -1.994332 10.815307 2.800162 3 9 0 2.387422 9.359486 -0.035680 4 8 0 1.081003 8.426310 4.480074 5 7 0 1.111729 11.204388 5.090344 6 7 0 2.122923 10.931869 5.939935 7 7 0 2.690468 12.624054 4.552350 8 7 0 -0.489791 7.380857 6.490494 9 7 0 3.765630 4.212205 11.970148 10 6 0 3.042710 11.807978 5.577982 11 6 0 1.467095 12.210256 4.272037 12 6 0 -0.110321 10.433980 5.116345 13 6 0 -0.055215 9.193694 4.184461 14 6 0 -1.352953 8.343000 4.379189 15 6 0 -1.366361 7.119127 3.456262 16 6 0 -1.476128 7.894305 5.808613 17 6 0 -2.183977 7.277367 8.050631 18 6 0 -0.864732 7.031734 7.769227 19 6 0 2.980449 4.692251 11.259922 20 6 0 0.122831 6.437037 8.679357 21 6 0 -0.115435 6.360042 10.059232 22 6 0 0.815431 5.786371 10.908628 23 6 0 2.015161 5.281936 10.387160 24 6 0 2.268683 5.360028 9.011463 25 6 0 1.328023 5.933063 8.170803 26 6 0 0.069223 9.646552 2.735064 27 6 0 1.185619 9.289120 1.978589 28 6 0 1.300293 9.719480 0.666060 29 6 0 0.336642 10.505353 0.054530 30 6 0 -0.781844 10.868902 0.796896 31 6 0 -0.894629 10.438577 2.108513 32 1 0 4.000356 11.863002 6.078390 33 1 0 0.811887 12.606921 3.508970 34 1 0 0.897429 7.979333 5.329612 35 1 0 -2.211486 8.977564 4.142635 36 1 0 -2.733970 7.070039 8.957436 37 1 0 -1.029343 6.766630 10.479623 38 1 0 0.623680 5.733783 11.974864 39 1 0 3.197058 4.969424 8.608666 40 1 0 1.518870 5.987196 7.104872 41 1 0 1.958410 8.674978 2.423757 42 1 0 0.460279 10.822960 -0.974652 43 1 0 -1.568520 11.481844 0.371003 44 1 0 -0.941624 11.084362 4.839490 45 1 0 -0.251109 10.109714 6.148894 46 1 0 -0.485601 6.498874 3.638247 47 1 0 -2.260937 6.517514 3.635837 48 1 0 -1.365852 7.427495 2.407929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916614 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634307 4.241120 4.792660 0.000000 5 N 5.441526 3.878651 5.595282 2.844485 0.000000 6 N 5.931754 5.179145 6.184684 3.081333 1.348549 7 N 7.626908 5.318748 5.639084 4.496294 2.190276 8 N 2.553697 5.260954 7.401640 2.757200 4.375463 9 N 9.342771 12.683326 13.135216 9.003728 10.161965 10 C 7.212077 5.837249 6.159361 4.060712 2.081057 11 C 6.590549 4.011704 5.246934 3.809278 1.344500 12 C 4.083921 3.009919 5.825515 2.419677 1.444856 13 C 4.031222 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874923 2.437470 3.842908 15 C 3.712531 3.806121 5.594976 2.957450 5.049803 16 C 1.734592 4.225111 7.157481 2.930353 4.262577 17 C 1.713029 6.334067 9.519524 4.972831 5.920007 18 C 2.540625 6.346891 8.769921 4.068077 5.337963 19 C 8.183119 11.567532 12.236233 7.969782 9.163173 20 C 3.979654 7.629978 9.466834 4.744394 6.048683 21 C 4.695206 8.722026 10.824427 6.068602 7.047232 22 C 6.069208 9.946466 11.619647 6.954575 7.955824 23 C 6.759194 10.210620 11.198241 6.756730 7.996742 24 C 6.292592 9.301270 9.892451 5.598764 7.132340 25 C 4.977818 7.982364 8.955952 4.460805 6.109245 26 C 5.260950 2.372442 3.624015 2.357488 3.010152 27 C 6.418414 3.621645 2.346607 2.648172 3.654685 28 C 7.588212 4.075509 1.343088 4.033247 4.670631 29 C 7.835511 3.614970 2.350925 4.945901 5.142843 30 C 6.922664 2.342237 3.607737 4.796067 4.704452 31 C 5.602353 1.352645 4.066185 3.684650 3.674678 32 H 7.999576 6.912360 6.800809 4.784150 3.123167 33 H 6.771578 3.403991 5.058922 4.300346 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241011 35 H 2.843642 2.286195 6.225283 3.355329 4.111041 36 H 2.447686 7.244730 10.599357 6.036577 6.843730 37 H 4.419058 8.734822 11.356443 6.572875 7.302206 38 H 6.765841 10.809765 12.669242 7.976887 8.806948 39 H 7.118194 9.739794 9.728971 5.785587 7.456673 40 H 4.922039 7.360962 7.944445 3.609787 5.607421 41 H 6.555247 4.510749 2.588713 2.249471 3.771666 42 H 8.869207 4.502709 2.595632 5.990265 6.111796 43 H 7.364442 2.554683 4.507690 5.765478 5.434418 44 H 4.146621 2.310724 6.150206 3.359381 2.072099 45 H 3.494418 3.840663 6.765623 2.719069 2.043568 46 H 4.204341 4.648682 5.471298 2.622581 5.177056 47 H 3.462154 4.386394 6.569938 3.940152 5.954599 48 H 4.608849 3.467867 4.877590 3.358351 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442867 6.431296 0.000000 9 N 9.176919 11.266717 7.627291 0.000000 10 C 1.320828 1.357194 5.736780 9.953802 0.000000 11 C 2.201424 1.321532 5.663395 11.336358 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293512 4.409251 2.965303 10.001551 4.286435 14 C 4.606504 5.891236 2.475556 10.044204 5.724075 15 C 5.734172 6.925568 3.169139 10.357306 6.776941 16 C 4.711391 6.427228 1.304398 8.888105 5.982469 17 C 6.029910 8.036495 2.305430 7.756008 7.345658 18 C 5.242465 7.366260 1.377543 6.858406 6.548448 19 C 8.244419 10.391781 6.482176 1.162487 9.106146 20 C 5.631014 7.867918 2.461142 5.389728 6.855015 21 C 6.548318 8.799813 3.730697 4.829852 7.728874 22 C 7.271424 9.522182 4.875028 3.508347 8.344838 23 C 7.191047 9.402539 5.085691 2.591201 8.171492 24 C 6.364036 8.533914 4.248319 3.508869 7.346018 25 C 5.531428 7.727796 2.867751 4.830973 6.646616 26 C 4.017576 4.363368 4.421439 11.335005 4.647104 27 C 4.389694 4.473321 5.177427 11.500556 4.769598 28 C 5.473605 5.047018 6.526683 12.813679 5.614697 29 C 6.165282 5.500889 7.201882 13.904806 6.287143 30 C 5.906986 5.407490 6.683473 13.777979 6.194180 31 C 4.901913 4.858145 5.358667 12.559362 5.423571 32 H 2.100222 2.150303 6.357741 9.659328 1.081906 33 H 3.230202 2.148954 6.155940 12.279552 3.145742 34 H 3.254504 5.039103 1.905308 8.155645 4.395730 35 H 5.082981 6.123228 3.320565 10.940957 6.138245 36 H 6.899887 8.926164 3.349440 7.712876 8.199927 37 H 6.920604 9.125732 4.072044 5.633695 8.125447 38 H 8.104826 10.336400 5.833608 3.490999 9.147002 39 H 6.620169 8.677771 4.888202 3.492309 7.481624 40 H 5.115833 7.206656 2.520807 5.645303 6.207655 41 H 4.181402 4.545550 4.920039 10.691865 4.576083 42 H 7.112507 6.226189 8.275211 14.906216 7.111696 43 H 6.703896 6.076783 7.445128 14.691528 6.962934 44 H 3.259705 3.955401 4.079940 10.964993 4.116298 45 H 2.521037 4.186137 2.760492 9.208790 3.749572 46 H 5.635034 6.959945 2.985503 9.629248 6.663193 47 H 6.634276 7.914938 3.468629 10.540147 7.738838 48 H 6.076780 6.932280 4.175764 11.318403 6.976625 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380050 1.552339 0.000000 14 C 4.787464 2.541600 1.563881 0.000000 15 C 5.883328 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965572 2.518983 1.503247 2.479214 17 C 7.207045 4.782708 4.811570 3.912245 4.669236 18 C 6.669696 4.379749 4.263794 3.667443 4.342918 19 C 10.375026 8.959009 8.918542 8.913519 9.256435 20 C 7.386581 5.359568 5.275884 4.929714 5.473907 21 C 8.379800 6.405399 6.522741 6.142187 6.763153 22 C 9.259337 7.483839 7.588301 7.339743 7.878720 23 C 9.257252 7.670901 7.619828 7.537242 7.927629 24 C 8.368413 6.824705 6.587675 6.593356 6.867914 25 C 7.390729 5.626438 5.332540 5.231804 5.558179 26 C 3.299834 2.514513 1.523586 2.534754 2.994813 27 C 3.724535 3.582691 2.532715 3.619719 3.661282 28 C 4.385756 4.722857 3.806967 4.766732 4.653826 29 C 4.687428 5.082012 4.350900 5.121834 5.092988 30 C 4.351271 4.392920 3.848364 4.420313 4.634080 31 C 3.660249 3.108411 2.562013 3.123696 3.613545 32 H 3.130640 4.457050 5.211509 6.628394 7.627683 33 H 1.081162 2.855835 3.585843 4.860538 5.904525 34 H 4.398146 2.662017 1.921868 2.469773 3.061722 35 H 4.898878 2.735719 2.167480 1.093485 2.153864 36 H 8.125499 5.740524 5.870854 4.948533 5.668834 37 H 8.625508 6.561921 6.816790 6.309118 7.040273 38 H 10.098990 8.346849 8.551156 8.270996 8.856976 39 H 8.615612 7.279865 6.927866 7.069094 7.210637 40 H 6.837697 5.136379 4.613910 4.607225 4.787293 41 H 4.019417 3.824103 2.724671 3.859929 3.813246 42 H 5.519602 6.130019 5.434767 6.172651 6.057061 43 H 4.996359 5.073721 4.697679 5.095524 5.347242 44 H 2.718743 1.091196 2.188472 2.810006 4.220996 45 H 3.299560 1.091388 2.176342 2.732617 4.175843 46 H 6.069151 4.220269 2.783099 2.168432 1.092507 47 H 6.834492 4.706991 3.511144 2.170117 1.092910 48 H 5.863044 4.236842 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227520 1.371107 0.000000 19 C 7.735050 6.607093 5.695924 0.000000 20 C 3.594645 2.534328 1.468769 4.227242 0.000000 21 C 4.719451 3.025695 2.501348 3.715869 1.402411 22 C 5.975349 4.403143 3.772230 2.451083 2.423368 23 C 6.322710 5.203256 4.267217 1.428714 2.798528 24 C 5.541158 4.942224 3.762452 2.451143 2.423824 25 C 4.158086 3.762412 2.485260 3.716555 1.401822 26 C 3.860723 6.240609 5.749116 10.280736 6.755625 27 C 4.868212 7.229870 6.544556 10.511696 7.359632 28 C 6.122550 8.522672 7.897233 11.845921 8.739208 29 C 6.573673 8.983933 8.545518 12.897390 9.538582 30 C 5.869205 8.214729 7.958903 12.719307 9.088072 31 C 4.527936 6.853061 6.606903 11.479755 7.760383 32 H 6.768694 7.947563 7.061810 8.905512 7.158305 33 H 5.721199 7.616169 7.214122 11.288131 8.079305 34 H 2.422901 4.170344 3.155135 7.093127 3.768218 35 H 2.118887 4.261908 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603780 2.939274 37 H 4.825931 2.737524 2.728301 4.581522 2.162660 38 H 6.862923 5.066083 4.646227 2.674003 3.406726 39 H 6.183357 5.881628 4.632054 2.674491 3.407310 40 H 3.779863 4.033619 2.685886 4.591028 2.151809 41 H 4.884952 7.125616 6.264537 9.745998 6.892768 42 H 7.638022 10.050824 9.622082 13.914799 10.608962 43 H 6.515104 8.776851 8.662132 13.614707 9.866078 44 H 3.376589 5.133038 5.001306 9.872369 6.121705 45 H 2.554310 3.921068 3.532134 8.118773 4.475671 46 H 2.763849 4.791625 4.182425 8.565473 5.078071 47 H 2.689318 4.480369 4.393031 9.430290 5.579060 48 H 3.434345 5.703679 5.399192 10.233752 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789600 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029862 9.070004 9.021702 7.912339 6.702375 27 C 8.693045 9.599578 9.351456 8.128476 7.044637 28 C 10.075802 10.982469 10.709930 9.465112 8.405884 29 C 10.838914 11.845231 11.698921 10.508750 9.368168 30 C 10.323023 11.429372 11.445986 10.350485 9.120776 31 C 8.969701 10.099969 10.178105 9.135039 7.873449 32 H 7.941625 8.390494 8.112763 7.341000 6.832549 33 H 9.098866 10.063541 10.119919 9.215050 8.157173 34 H 5.100716 5.995100 5.839868 4.721983 3.527747 35 H 6.800807 8.069982 8.397398 7.540821 6.166300 36 H 2.928272 4.248907 5.272160 5.287116 4.290839 37 H 1.085021 2.132638 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873847 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243800 9.035679 8.656312 7.381263 6.398752 42 H 11.916194 12.911457 12.736223 11.525470 10.406893 43 H 11.054687 12.213239 12.312800 11.263140 10.000791 44 H 7.088547 8.245629 8.554961 7.776852 6.541011 45 H 5.419335 6.517965 6.812218 6.091238 4.901652 46 H 6.433145 7.420162 7.299492 6.144470 4.914615 47 H 6.774067 7.930454 8.086533 7.124226 5.812756 48 H 7.825947 8.928224 8.927642 7.816069 6.534601 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616430 5.599641 6.417035 7.180035 7.193876 33 H 3.148692 3.672811 4.081420 4.071314 3.593888 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294807 8.306130 9.593837 10.024559 9.210677 37 H 8.335406 9.139835 10.509640 11.159146 10.518797 38 H 10.049432 10.624580 12.009689 12.843078 12.381111 39 H 8.133762 8.164777 9.446996 10.583087 10.566894 40 H 5.881120 6.106761 7.445536 8.456874 8.301500 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741845 3.991592 4.930173 4.986488 4.051484 45 H 3.459966 4.486536 5.711445 6.135410 5.431568 46 H 3.321362 3.651426 4.732400 5.437921 5.220937 47 H 4.003987 4.723030 5.635114 5.956177 5.402026 48 H 2.662832 3.187473 3.923726 4.232043 3.844448 31 32 33 34 35 31 C 0.000000 32 H 6.461407 0.000000 33 H 3.094381 4.161930 0.000000 34 H 4.431121 5.027097 4.973593 0.000000 35 H 2.829545 7.117576 4.765979 3.474297 0.000000 36 H 7.850985 8.752859 8.539083 5.212963 5.205184 37 H 9.142037 8.404863 9.278423 5.630783 6.814918 38 H 11.035635 9.150829 10.906274 7.019744 8.938909 39 H 9.428973 7.387084 9.488272 5.009994 8.078550 40 H 7.113605 6.460381 7.566445 2.739771 5.624296 41 H 3.368901 5.262070 4.237024 3.170741 4.520414 42 H 3.389606 7.959851 4.838286 6.929723 6.060565 43 H 2.135761 7.983228 4.096215 6.552580 4.572749 44 H 2.806686 5.154058 2.676429 3.641914 2.556708 45 H 4.104504 4.599342 3.786186 2.555168 3.024884 46 H 4.246016 7.406212 6.245673 2.639176 3.062187 47 H 4.424280 8.587438 6.821966 3.870538 2.512197 48 H 3.062404 7.870336 5.725495 3.736737 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305399 0.000000 38 H 4.707894 2.456624 0.000000 39 H 6.301692 4.959123 4.305556 0.000000 40 H 4.763527 4.299983 4.958065 2.472564 0.000000 41 H 8.202635 8.801445 10.082449 7.315632 5.415736 42 H 11.087561 12.242271 13.914611 11.558280 9.475438 43 H 9.723638 11.167281 13.133756 11.531758 9.223238 44 H 6.023684 7.103633 9.054967 8.290226 6.096481 45 H 4.826192 5.526036 7.338661 6.660549 4.587142 46 H 5.803031 6.868172 8.444825 6.372305 4.036980 47 H 5.371076 6.958181 8.858590 7.544224 5.157749 48 H 6.700415 8.105691 9.917316 8.081547 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986477 4.529721 0.000000 45 H 4.562575 7.194422 6.082955 1.772368 0.000000 46 H 3.490502 6.393062 6.056202 4.762105 4.404146 47 H 4.891490 6.870116 5.981903 4.903618 4.822734 48 H 3.550660 5.128917 4.541794 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303220 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564865880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000034 -0.000010 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2073 966. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3143 1517. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000119 0.000000650 0.000000197 2 9 0.000000269 0.000001099 0.000000661 3 9 -0.000000374 0.000000483 -0.000000051 4 8 -0.000000177 0.000000014 -0.000000192 5 7 0.000000735 -0.000000051 0.000000168 6 7 0.000000803 -0.000000597 0.000000528 7 7 0.000000703 -0.000000531 0.000000441 8 7 -0.000000319 0.000000074 -0.000000107 9 7 -0.000000474 -0.000002044 -0.000001160 10 6 0.000000850 -0.000000811 0.000000262 11 6 0.000000921 0.000000195 0.000000578 12 6 0.000000399 0.000000037 0.000000405 13 6 0.000000107 0.000000281 0.000000161 14 6 -0.000000151 0.000000661 0.000000155 15 6 -0.000000533 0.000000751 -0.000000096 16 6 0.000000109 0.000000388 0.000000033 17 6 -0.000000007 0.000000194 0.000000034 18 6 -0.000000138 -0.000000180 -0.000000086 19 6 -0.000000249 -0.000001852 -0.000000832 20 6 -0.000000223 -0.000000520 -0.000000275 21 6 -0.000000095 -0.000000690 -0.000000457 22 6 -0.000000172 -0.000001068 -0.000000553 23 6 -0.000000418 -0.000001274 -0.000000754 24 6 -0.000000483 -0.000001137 -0.000000909 25 6 -0.000000405 -0.000000769 -0.000000552 26 6 0.000000021 0.000000576 0.000000253 27 6 -0.000000165 0.000000431 0.000000029 28 6 -0.000000152 0.000000574 0.000000170 29 6 -0.000000061 0.000001002 0.000000354 30 6 0.000000141 0.000001142 0.000000474 31 6 0.000000208 0.000000893 0.000000503 32 1 0.000000916 -0.000001068 0.000000226 33 1 0.000000864 0.000000191 0.000000747 34 1 -0.000000206 -0.000000095 -0.000000134 35 1 -0.000000030 0.000000895 0.000000349 36 1 0.000000021 0.000000150 0.000000075 37 1 0.000000075 -0.000000521 -0.000000182 38 1 -0.000000030 -0.000001240 -0.000000513 39 1 -0.000000589 -0.000001345 -0.000000929 40 1 -0.000000518 -0.000000624 -0.000000584 41 1 -0.000000266 0.000000137 -0.000000151 42 1 -0.000000063 0.000001129 0.000000406 43 1 0.000000234 0.000001414 0.000000738 44 1 0.000000613 0.000000455 0.000000551 45 1 0.000000484 0.000000049 0.000000407 46 1 -0.000000733 0.000000548 -0.000000290 47 1 -0.000000725 0.000000998 -0.000000092 48 1 -0.000000599 0.000001003 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000057 Search for a local minimum. Step number 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= 6.05D-11 DEPred=-2.74D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-6.27114069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791265D-03 Quartic linear search produced a step of -0.87187. Iteration 1 RMS(Cart)= 0.00003435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 -0.00000 0.00000 2.55613 R4 2.53807 -0.00000 -0.00000 0.00000 0.00000 2.53807 R5 2.65051 -0.00000 -0.00000 0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 -0.00000 0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 0.00000 2.56473 R12 2.49733 -0.00000 -0.00000 0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 -0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 -0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 -0.00000 0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 -0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 -0.00000 0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 -0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 -0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 0.00000 2.95531 R22 2.87916 -0.00000 -0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 -0.00000 0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 -0.00000 0.00000 -0.00000 2.84073 R25 2.06639 0.00000 -0.00000 0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 -0.00000 0.00000 2.06530 R28 2.06499 -0.00000 -0.00000 0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 -0.00000 0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 -0.00000 0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 0.00000 2.69988 R33 2.65017 -0.00000 -0.00000 0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 -0.00000 0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 -0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 0.00000 2.64758 R40 2.61843 -0.00000 -0.00000 0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 0.00000 -0.00000 0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 -0.00000 0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 0.00000 2.61861 R48 2.62821 -0.00000 -0.00000 0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 -0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 A1 1.56491 -0.00000 -0.00000 0.00000 -0.00000 1.56491 A2 1.85590 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 0.00000 0.00000 -0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 -0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 -0.00000 0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 -0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 -0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 -0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 -0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 -0.00000 0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 -0.00000 0.00000 1.96622 A16 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91704 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 -0.00000 0.00000 1.87230 A24 1.90753 -0.00000 -0.00000 0.00000 -0.00000 1.90753 A25 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 0.00000 0.00000 -0.00000 -0.00000 1.94613 A28 1.92704 -0.00000 -0.00000 0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 -0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 -0.00000 0.00000 1.92403 A34 1.92594 -0.00000 -0.00000 0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 -0.00000 0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 0.00000 1.89652 A37 1.89615 0.00000 -0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 0.00000 0.00000 -0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 -0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 -0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 -0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 -0.00000 0.00000 2.08842 A47 2.20471 -0.00000 -0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 -0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 -0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 -0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 -0.00000 -0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 -0.00000 0.00000 2.09937 A56 2.09378 -0.00000 -0.00000 0.00000 0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 -0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 -0.00000 -0.00000 0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 -0.00000 0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 -0.00000 0.00000 2.09976 A63 2.10858 0.00000 -0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 -0.00000 0.00000 -0.00000 2.08293 A65 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 -0.00000 -0.00000 0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 -0.00000 0.00000 2.14028 A68 2.04259 -0.00000 -0.00000 0.00000 -0.00000 2.04259 A69 2.09455 0.00000 0.00000 -0.00000 0.00000 2.09455 A70 2.08688 0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 -0.00000 -0.00000 0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 -0.00000 0.00000 2.06976 A73 2.07638 -0.00000 -0.00000 0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 -0.00000 0.00000 2.13704 A75 2.06230 -0.00000 -0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 -0.00000 -0.00000 0.00000 -0.00000 2.10108 A77 2.11981 0.00000 0.00000 -0.00000 0.00000 2.11981 A78 2.08261 -0.00000 -0.00000 0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 -0.00000 0.00000 2.11943 A80 2.08114 -0.00000 -0.00000 0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 -0.00000 0.00000 2.08270 A82 2.05320 -0.00000 -0.00000 0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 -0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 -0.00000 0.00000 0.00000 3.14192 D1 0.00085 0.00000 0.00000 -0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00001 -0.00000 0.00000 3.11755 D3 0.00668 -0.00000 -0.00000 0.00000 0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 -0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 -0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 -0.00000 0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.326034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964505 7.976735 6.695593 2 9 0 -1.994329 10.815302 2.800164 3 9 0 2.387435 9.359501 -0.035673 4 8 0 1.081008 8.426307 4.480076 5 7 0 1.111721 11.204394 5.090343 6 7 0 2.122932 10.931871 5.939911 7 7 0 2.690433 12.624091 4.552351 8 7 0 -0.489788 7.380852 6.490493 9 7 0 3.765620 4.212191 11.970151 10 6 0 3.042703 11.807998 5.577960 11 6 0 1.467060 12.210284 4.272051 12 6 0 -0.110321 10.433974 5.116350 13 6 0 -0.055211 9.193691 4.184463 14 6 0 -1.352947 8.342994 4.379186 15 6 0 -1.366349 7.119121 3.456258 16 6 0 -1.476126 7.894297 5.808609 17 6 0 -2.183978 7.277357 8.050626 18 6 0 -0.864731 7.031728 7.769225 19 6 0 2.980441 4.692240 11.259924 20 6 0 0.122831 6.437032 8.679356 21 6 0 -0.115411 6.360095 10.059239 22 6 0 0.815453 5.786421 10.908636 23 6 0 2.015155 5.281928 10.387161 24 6 0 2.268654 5.359964 9.011457 25 6 0 1.327997 5.933002 8.170795 26 6 0 0.069229 9.646553 2.735068 27 6 0 1.185628 9.289127 1.978595 28 6 0 1.300303 9.719489 0.666067 29 6 0 0.336651 10.505361 0.054536 30 6 0 -0.781838 10.868905 0.796901 31 6 0 -0.894624 10.438576 2.108516 32 1 0 4.000357 11.863023 6.078352 33 1 0 0.811834 12.606957 3.509004 34 1 0 0.897434 7.979329 5.329614 35 1 0 -2.211482 8.977555 4.142630 36 1 0 -2.733971 7.070022 8.957429 37 1 0 -1.029296 6.766732 10.479632 38 1 0 0.623722 5.733879 11.974878 39 1 0 3.197008 4.969315 8.608655 40 1 0 1.518824 5.987093 7.104858 41 1 0 1.958420 8.674986 2.423763 42 1 0 0.460289 10.822970 -0.974645 43 1 0 -1.568515 11.481845 0.371007 44 1 0 -0.941631 11.084349 4.839500 45 1 0 -0.251102 10.109705 6.148900 46 1 0 -0.485589 6.498869 3.638247 47 1 0 -2.260925 6.517507 3.635828 48 1 0 -1.365835 7.427490 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916612 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634307 4.241120 4.792660 0.000000 5 N 5.441529 3.878641 5.595276 2.844493 0.000000 6 N 5.931771 5.179135 6.184651 3.081327 1.348549 7 N 7.626909 5.318728 5.639088 4.496318 2.190276 8 N 2.553697 5.260952 7.401641 2.757200 4.375469 9 N 9.342769 12.683325 13.135220 9.003729 10.161981 10 C 7.212089 5.837233 6.159333 4.060719 2.081057 11 C 6.590544 4.011687 5.246955 3.809304 1.344500 12 C 4.083920 3.009919 5.825514 2.419678 1.444856 13 C 4.031222 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874923 2.437470 3.842909 15 C 3.712532 3.806123 5.594977 2.957447 5.049804 16 C 1.734592 4.225109 7.157482 2.930353 4.262581 17 C 1.713029 6.334065 9.519525 4.972831 5.920011 18 C 2.540625 6.346888 8.769922 4.068076 5.337969 19 C 8.183117 11.567530 12.236236 7.969783 9.163187 20 C 3.979654 7.629974 9.466835 4.744393 6.048691 21 C 4.695208 8.722005 10.824412 6.068583 7.047199 22 C 6.069209 9.946448 11.619635 6.954560 7.955800 23 C 6.759192 10.210618 11.198243 6.756730 7.996755 24 C 6.292588 9.301284 9.892470 5.598783 7.132391 25 C 4.977815 7.982379 8.955971 4.460827 6.109300 26 C 5.260950 2.372442 3.624015 2.357488 3.010146 27 C 6.418415 3.621645 2.346607 2.648172 3.654680 28 C 7.588212 4.075509 1.343088 4.033247 4.670623 29 C 7.835510 3.614970 2.350925 4.945901 5.142833 30 C 6.922662 2.342237 3.607737 4.796067 4.704441 31 C 5.602352 1.352646 4.066185 3.684650 3.674668 32 H 7.999595 6.912343 6.800767 4.784151 3.123167 33 H 6.771562 3.403973 5.058974 4.300381 2.134888 34 H 4.096398 4.775264 5.736835 0.977345 3.241021 35 H 2.843643 2.286194 6.225281 3.355329 4.111040 36 H 2.447688 7.244729 10.599358 6.036577 6.843737 37 H 4.419061 8.734783 11.356414 6.572841 7.302139 38 H 6.765843 10.809738 12.669220 7.976862 8.806901 39 H 7.118190 9.739821 9.729005 5.785621 7.456753 40 H 4.922033 7.360994 7.944482 3.609837 5.607516 41 H 6.555249 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990265 6.111785 43 H 7.364440 2.554682 4.507690 5.765478 5.434406 44 H 4.146609 2.310725 6.150211 3.359381 2.072097 45 H 3.494424 3.840669 6.765620 2.719066 2.043569 46 H 4.204340 4.648685 5.471304 2.622579 5.177060 47 H 3.462157 4.386394 6.569939 3.940150 5.954601 48 H 4.608851 3.467871 4.877589 3.358345 5.253442 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431311 0.000000 9 N 9.176945 11.266759 7.627291 0.000000 10 C 1.320828 1.357194 5.736797 9.953844 0.000000 11 C 2.201424 1.321532 5.663405 11.336385 2.085638 12 C 2.431784 3.599852 3.369543 10.035342 3.470243 13 C 3.293505 4.409258 2.965302 10.001551 4.286433 14 C 4.606505 5.891240 2.475556 10.044203 5.724077 15 C 5.734167 6.925575 3.169139 10.357303 6.776941 16 C 4.711402 6.427235 1.304398 8.888105 5.982480 17 C 6.029931 8.036503 2.305430 7.756006 7.345678 18 C 5.242483 7.366274 1.377543 6.858405 6.548468 19 C 8.244444 10.391819 6.482176 1.162487 9.106185 20 C 5.631033 7.867938 2.461142 5.389727 6.855041 21 C 6.548296 8.799786 3.730690 4.829853 7.728855 22 C 7.271408 9.522166 4.875024 3.508347 8.344827 23 C 7.191071 9.402573 5.085690 2.591201 8.171528 24 C 6.364100 8.533995 4.248323 3.508869 7.346101 25 C 5.531497 7.727875 2.867757 4.830973 6.646698 26 C 4.017556 4.363366 4.421438 11.335006 4.647088 27 C 4.389667 4.473327 5.177427 11.500558 4.769578 28 C 5.473575 5.047017 6.526683 12.813682 5.614670 29 C 6.165254 5.500877 7.201882 13.904809 6.287113 30 C 5.906963 5.407472 6.683472 13.777980 6.194153 31 C 4.901894 4.858131 5.358665 12.559363 5.423550 32 H 2.100222 2.150303 6.357761 9.659381 1.081906 33 H 3.230202 2.148954 6.155946 12.279575 3.145742 34 H 3.254506 5.039127 1.905308 8.155646 4.395744 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899913 8.926173 3.349440 7.712871 8.199951 37 H 6.920548 9.125662 4.072032 5.633697 8.125388 38 H 8.104787 10.336355 5.833602 3.491000 9.146965 39 H 6.620265 8.677893 4.888209 3.492307 7.481745 40 H 5.115943 7.206782 2.520819 5.645303 6.207782 41 H 4.181374 4.545565 4.920041 10.691868 4.576068 42 H 7.112477 6.226175 8.275210 14.906219 7.111664 43 H 6.703875 6.076759 7.445126 14.691528 6.962906 44 H 3.259709 3.955395 4.079930 10.964987 4.116298 45 H 2.521045 4.186136 2.760489 9.208783 3.749576 46 H 5.635028 6.959961 2.985501 9.629242 6.663196 47 H 6.634275 7.914944 3.468631 10.540145 7.738840 48 H 6.076768 6.932283 4.175762 11.318398 6.976617 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559922 1.532918 0.000000 16 C 5.445282 2.965570 2.518982 1.503247 2.479214 17 C 7.207044 4.782705 4.811570 3.912246 4.669237 18 C 6.669701 4.379744 4.263792 3.667442 4.342918 19 C 10.375051 8.959008 8.918542 8.913518 9.256432 20 C 7.386591 5.359563 5.275881 4.929713 5.473906 21 C 8.379766 6.405362 6.522720 6.142180 6.763159 22 C 9.259313 7.483808 7.588283 7.339737 7.878724 23 C 9.257273 7.670898 7.619827 7.537241 7.927627 24 C 8.368477 6.824731 6.587691 6.593360 6.867905 25 C 7.390793 5.626469 5.332560 5.231809 5.558169 26 C 3.299843 2.514513 1.523586 2.534754 2.994814 27 C 3.724555 3.582690 2.532715 3.619720 3.661283 28 C 4.385771 4.722856 3.806967 4.766732 4.653828 29 C 4.687432 5.082012 4.350900 5.121833 5.092990 30 C 4.351265 4.392920 3.848365 4.420313 4.634082 31 C 3.660243 3.108411 2.562013 3.123695 3.613546 32 H 3.130640 4.457050 5.211504 6.628396 7.627680 33 H 1.081162 2.855834 3.585861 4.860543 5.904541 34 H 4.398169 2.662017 1.921868 2.469773 3.061720 35 H 4.898873 2.735721 2.167480 1.093485 2.153864 36 H 8.125498 5.740523 5.870854 4.948534 5.668834 37 H 8.625434 6.561857 6.816753 6.309104 7.040281 38 H 10.098940 8.346803 8.551129 8.270988 8.856984 39 H 8.615712 7.279912 6.927897 7.069103 7.210623 40 H 6.837805 5.136441 4.613952 4.607236 4.787274 41 H 4.019445 3.824103 2.724671 3.859930 3.813247 42 H 5.519605 6.130019 5.434767 6.172651 6.057063 43 H 4.996346 5.073721 4.697679 5.095523 5.347243 44 H 2.718735 1.091196 2.188471 2.810000 4.220992 45 H 3.299556 1.091388 2.176343 2.732622 4.175846 46 H 6.069168 4.220269 2.783099 2.168432 1.092506 47 H 6.834498 4.706991 3.511144 2.170117 1.092910 48 H 5.863052 4.236842 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715869 1.402411 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240608 5.749115 10.280736 6.755624 27 C 4.868212 7.229870 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897232 11.845924 8.739208 29 C 6.573673 8.983932 8.545517 12.897392 9.538581 30 C 5.869203 8.214728 7.958900 12.719308 9.088070 31 C 4.527934 6.853059 6.606900 11.479755 7.760380 32 H 6.768708 7.947591 7.061837 8.905563 7.158338 33 H 5.721198 7.616158 7.214120 11.288152 8.079309 34 H 2.422901 4.170344 3.155134 7.093127 3.768217 35 H 2.118887 4.261909 4.330378 9.796727 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939272 37 H 4.825921 2.737535 2.728299 4.581524 2.162659 38 H 6.862918 5.066089 4.646227 2.674004 3.406726 39 H 6.183361 5.881621 4.632053 2.674490 3.407309 40 H 3.779869 4.033608 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264538 9.746001 6.892769 42 H 7.638021 10.050823 9.622081 13.914801 10.608961 43 H 6.515102 8.776849 8.662129 13.614707 9.866076 44 H 3.376579 5.133025 5.001293 9.872363 6.121693 45 H 2.554313 3.921068 3.532129 8.118766 4.475663 46 H 2.763848 4.791624 4.182423 8.565468 5.078068 47 H 2.689319 4.480372 4.393034 9.430289 5.579062 48 H 3.434345 5.703680 5.399191 10.233747 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029843 9.069988 9.021702 7.912356 6.702394 27 C 8.693028 9.599563 9.351457 8.128494 7.044657 28 C 10.075786 10.982456 10.709932 9.465131 8.405903 29 C 10.838896 11.845216 11.698922 10.508767 9.368186 30 C 10.323003 11.429356 11.445985 10.350501 9.120793 31 C 8.969681 10.099952 10.178104 9.135055 7.873467 32 H 7.941613 8.390492 8.112810 7.341095 6.832641 33 H 9.098827 10.063512 10.119935 9.215109 8.157230 34 H 5.100699 5.995086 5.839868 4.722001 3.527769 35 H 6.800799 8.069976 8.397398 7.540826 6.166306 36 H 2.928282 4.248912 5.272154 5.287104 4.290826 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243785 9.035666 8.656314 7.381283 6.398773 42 H 11.916177 12.911442 12.736224 11.525487 10.406911 43 H 11.054667 12.213222 12.312798 11.263155 10.000807 44 H 7.088504 8.245592 8.554953 7.776872 6.541033 45 H 5.419293 6.517930 6.812210 6.091260 4.901680 46 H 6.433151 7.420165 7.299487 6.144457 4.914600 47 H 6.774084 7.930468 8.086533 7.124210 5.812738 48 H 7.825950 8.928225 8.927639 7.816061 6.534592 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616409 5.599612 6.416998 7.179996 7.193843 33 H 3.148719 3.672856 4.081466 4.071345 3.593900 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039861 4.996958 5.053680 4.100608 36 H 7.294807 8.306131 9.593838 10.024559 9.210676 37 H 8.335370 9.139803 10.509608 11.159112 10.518762 38 H 10.049406 10.624557 12.009665 12.843053 12.381085 39 H 8.133793 8.164810 9.447029 10.583119 10.566924 40 H 5.881159 6.106801 7.445574 8.456910 8.301533 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930178 4.986493 4.051489 45 H 3.459967 4.486534 5.711443 6.135411 5.431571 46 H 3.321365 3.651431 4.732405 5.437926 5.220941 47 H 4.003987 4.723031 5.635115 5.956176 5.402025 48 H 2.662832 3.187472 3.923726 4.232043 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461384 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027109 4.973619 0.000000 35 H 2.829544 7.117576 4.765971 3.474297 0.000000 36 H 7.850985 8.752892 8.539070 5.212963 5.205187 37 H 9.142000 8.404811 9.278343 5.630752 6.814903 38 H 11.035608 9.150798 10.906219 7.019723 8.938900 39 H 9.429002 7.387220 9.488365 5.010024 8.078560 40 H 7.113639 6.460517 7.566545 2.739822 5.624308 41 H 3.368901 5.262044 4.237075 3.170741 4.520413 42 H 3.389606 7.959808 4.838315 6.929723 6.060562 43 H 2.135761 7.983195 4.096213 6.552580 4.572747 44 H 2.806689 5.154059 2.676415 3.641911 2.556703 45 H 4.104507 4.599348 3.786179 2.555165 3.024893 46 H 4.246019 7.406212 6.245698 2.639173 3.062187 47 H 4.424279 8.587439 6.821974 3.870538 2.512196 48 H 3.062406 7.870324 5.725513 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305429 0.000000 38 H 4.707906 2.456626 0.000000 39 H 6.301677 4.959124 4.305556 0.000000 40 H 4.763509 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801415 10.082427 7.315667 5.415779 42 H 11.087561 12.242238 13.914586 11.558311 9.475472 43 H 9.723637 11.167245 13.133729 11.531787 9.223270 44 H 6.023673 7.103562 9.054915 8.290266 6.096532 45 H 4.826194 5.525966 7.338610 6.660591 4.587202 46 H 5.803028 6.868182 8.444833 6.372285 4.036952 47 H 5.371078 6.958209 8.858612 7.544199 5.157713 48 H 6.700416 8.105696 9.917320 8.081535 5.697120 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477847 5.986483 4.529726 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490507 6.393067 6.056206 4.762101 4.404146 47 H 4.891492 6.870115 5.981902 4.903612 4.822739 48 H 3.550658 5.128918 4.541796 4.411930 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303220 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560764553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000010 -0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000039 0.000006 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3603 3437. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3045 2474. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 0.000000613 0.000000225 2 9 0.000000295 0.000001086 0.000000650 3 9 -0.000000352 0.000000474 -0.000000057 4 8 -0.000000084 0.000000004 -0.000000102 5 7 0.000000701 -0.000000024 0.000000375 6 7 0.000000707 -0.000000549 0.000000350 7 7 0.000000895 -0.000000481 0.000000507 8 7 -0.000000277 -0.000000007 -0.000000164 9 7 -0.000000497 -0.000002027 -0.000001177 10 6 0.000000850 -0.000000744 0.000000349 11 6 0.000000853 -0.000000076 0.000000458 12 6 0.000000414 0.000000124 0.000000387 13 6 -0.000000010 0.000000334 0.000000097 14 6 -0.000000130 0.000000684 0.000000157 15 6 -0.000000578 0.000000757 -0.000000090 16 6 -0.000000015 0.000000336 0.000000069 17 6 -0.000000004 0.000000250 0.000000068 18 6 -0.000000158 -0.000000161 -0.000000119 19 6 -0.000000163 -0.000001884 -0.000000751 20 6 -0.000000207 -0.000000512 -0.000000319 21 6 -0.000000148 -0.000000794 -0.000000418 22 6 -0.000000282 -0.000001028 -0.000000522 23 6 -0.000000389 -0.000001292 -0.000000818 24 6 -0.000000447 -0.000001142 -0.000000914 25 6 -0.000000391 -0.000000623 -0.000000567 26 6 0.000000003 0.000000560 0.000000242 27 6 -0.000000166 0.000000408 0.000000044 28 6 -0.000000173 0.000000601 0.000000146 29 6 -0.000000059 0.000000987 0.000000359 30 6 0.000000137 0.000001133 0.000000506 31 6 0.000000185 0.000000930 0.000000497 32 1 0.000000922 -0.000001059 0.000000226 33 1 0.000000856 0.000000220 0.000000694 34 1 -0.000000161 -0.000000107 -0.000000161 35 1 -0.000000011 0.000000907 0.000000369 36 1 0.000000006 0.000000200 0.000000059 37 1 0.000000068 -0.000000569 -0.000000179 38 1 -0.000000044 -0.000001264 -0.000000503 39 1 -0.000000565 -0.000001321 -0.000000938 40 1 -0.000000490 -0.000000615 -0.000000574 41 1 -0.000000264 0.000000132 -0.000000148 42 1 -0.000000067 0.000001132 0.000000406 43 1 0.000000240 0.000001412 0.000000731 44 1 0.000000624 0.000000480 0.000000597 45 1 0.000000481 -0.000000033 0.000000356 46 1 -0.000000724 0.000000549 -0.000000293 47 1 -0.000000711 0.000001001 -0.000000089 48 1 -0.000000605 0.000000996 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000032 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -3.27D-11 DEPred=-2.33D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.78503691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791269D-03 Skip linear search -- no minimum in search direction. 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 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 -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 0.000117 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.135614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976754 6.695601 2 9 0 -1.994332 10.815301 2.800160 3 9 0 2.387430 9.359496 -0.035676 4 8 0 1.081006 8.426309 4.480075 5 7 0 1.111724 11.204391 5.090343 6 7 0 2.122923 10.931872 5.939926 7 7 0 2.690451 12.624072 4.552351 8 7 0 -0.489789 7.380852 6.490493 9 7 0 3.765624 4.212191 11.970148 10 6 0 3.042703 11.807990 5.577975 11 6 0 1.467078 12.210268 4.272041 12 6 0 -0.110322 10.433977 5.116346 13 6 0 -0.055213 9.193692 4.184461 14 6 0 -1.352950 8.342996 4.379187 15 6 0 -1.366354 7.119122 3.456261 16 6 0 -1.476126 7.894302 5.808611 17 6 0 -2.183974 7.277375 8.050633 18 6 0 -0.864730 7.031735 7.769227 19 6 0 2.980445 4.692240 11.259921 20 6 0 0.122832 6.437036 8.679357 21 6 0 -0.115425 6.360063 10.059235 22 6 0 0.815440 5.786388 10.908631 23 6 0 2.015158 5.281929 10.387160 24 6 0 2.268670 5.359999 9.011460 25 6 0 1.328012 5.933038 8.170800 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300299 9.719485 0.666063 29 6 0 0.336646 10.505356 0.054531 30 6 0 -0.781842 10.868901 0.796896 31 6 0 -0.894627 10.438575 2.108512 32 1 0 4.000351 11.863016 6.078378 33 1 0 0.811864 12.606934 3.508981 34 1 0 0.897432 7.979331 5.329612 35 1 0 -2.211485 8.977557 4.142632 36 1 0 -2.733965 7.070052 8.957440 37 1 0 -1.029323 6.766671 10.479628 38 1 0 0.623697 5.733818 11.974870 39 1 0 3.197037 4.969376 8.608660 40 1 0 1.518851 5.987155 7.104866 41 1 0 1.958417 8.674984 2.423760 42 1 0 0.460284 10.822965 -0.974650 43 1 0 -1.568519 11.481841 0.371002 44 1 0 -0.941629 11.084355 4.839492 45 1 0 -0.251108 10.109710 6.148895 46 1 0 -0.485595 6.498869 3.638248 47 1 0 -2.260930 6.517508 3.635834 48 1 0 -1.365843 7.427489 2.407928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916608 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441517 3.878648 5.595278 2.844488 0.000000 6 N 5.931750 5.179142 6.184671 3.081332 1.348549 7 N 7.626898 5.318742 5.639085 4.496304 2.190275 8 N 2.553697 5.260955 7.401642 2.757202 4.375468 9 N 9.342771 12.683329 13.135219 9.003731 10.161977 10 C 7.212071 5.837244 6.159350 4.060715 2.081057 11 C 6.590537 4.011699 5.246940 3.809288 1.344500 12 C 4.083911 3.009920 5.825514 2.419677 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712536 3.806122 5.594980 2.957449 5.049804 16 C 1.734592 4.225110 7.157483 2.930352 4.262577 17 C 1.713029 6.334063 9.519525 4.972829 5.920000 18 C 2.540625 6.346889 8.769922 4.068077 5.337963 19 C 8.183119 11.567534 12.236236 7.969784 9.163184 20 C 3.979654 7.629977 9.466836 4.744395 6.048687 21 C 4.695207 8.722019 10.824423 6.068596 7.047220 22 C 6.069208 9.946461 11.619644 6.954570 7.955817 23 C 6.759193 10.210621 11.198243 6.756732 7.996751 24 C 6.292591 9.301277 9.892460 5.598773 7.132364 25 C 4.977817 7.982371 8.955961 4.460815 6.109269 26 C 5.260947 2.372442 3.624015 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648172 3.654683 28 C 7.588212 4.075509 1.343088 4.033247 4.670627 29 C 7.835509 3.614969 2.350925 4.945901 5.142839 30 C 6.922661 2.342237 3.607737 4.796067 4.704448 31 C 5.602349 1.352646 4.066185 3.684650 3.674674 32 H 7.999573 6.912355 6.800794 4.784152 3.123167 33 H 6.771562 3.403985 5.058939 4.300359 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241016 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244725 10.599357 6.036575 6.843721 37 H 4.419059 8.734808 11.356433 6.572863 7.302180 38 H 6.765841 10.809757 12.669235 7.976879 8.806932 39 H 7.118193 9.739806 9.728986 5.785602 7.456709 40 H 4.922037 7.360974 7.944461 3.609808 5.607460 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111791 43 H 7.364438 2.554682 4.507690 5.765478 5.434414 44 H 4.146606 2.310725 6.150207 3.359381 2.072098 45 H 3.494409 3.840666 6.765621 2.719067 2.043568 46 H 4.204346 4.648684 5.471305 2.622581 5.177059 47 H 3.462164 4.386393 6.569942 3.940152 5.954600 48 H 4.608854 3.467869 4.877592 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442875 6.431304 0.000000 9 N 9.176936 11.266741 7.627292 0.000000 10 C 1.320828 1.357194 5.736789 9.953826 0.000000 11 C 2.201424 1.321532 5.663401 11.336375 2.085638 12 C 2.431783 3.599852 3.369547 10.035347 3.470243 13 C 3.293510 4.409254 2.965304 10.001554 4.286435 14 C 4.606504 5.891238 2.475556 10.044204 5.724076 15 C 5.734171 6.925572 3.169137 10.357302 6.776942 16 C 4.711394 6.427229 1.304397 8.888105 5.982472 17 C 6.029908 8.036489 2.305430 7.756008 7.345656 18 C 5.242469 7.366263 1.377543 6.858406 6.548453 19 C 8.244435 10.391802 6.482176 1.162487 9.106168 20 C 5.631021 7.867926 2.461142 5.389729 6.855025 21 C 6.548309 8.799802 3.730695 4.829853 7.728867 22 C 7.271420 9.522178 4.875027 3.508347 8.344836 23 C 7.191061 9.402557 5.085691 2.591201 8.171510 24 C 6.364066 8.533950 4.248320 3.508870 7.346056 25 C 5.531458 7.727829 2.867752 4.830974 6.646651 26 C 4.017569 4.363368 4.421440 11.335008 4.647099 27 C 4.389684 4.473324 5.177429 11.500559 4.769591 28 C 5.473594 5.047017 6.526684 12.813682 5.614687 29 C 6.165272 5.500885 7.201883 13.904810 6.287132 30 C 5.906978 5.407484 6.683474 13.777982 6.194171 31 C 4.901907 4.858141 5.358667 12.559365 5.423564 32 H 2.100222 2.150303 6.357751 9.659357 1.081906 33 H 3.230202 2.148954 6.155944 12.279567 3.145742 34 H 3.254506 5.039114 1.905310 8.155648 4.395737 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899884 8.926154 3.349440 7.712875 8.199922 37 H 6.920581 9.125703 4.072041 5.633696 8.125422 38 H 8.104812 10.336384 5.833606 3.491000 9.146989 39 H 6.620213 8.677825 4.888204 3.492309 7.481679 40 H 5.115879 7.206708 2.520810 5.645304 6.207708 41 H 4.181392 4.545555 4.920041 10.691868 4.576077 42 H 7.112495 6.226184 8.275212 14.906220 7.111685 43 H 6.703889 6.076775 7.445128 14.691531 6.962924 44 H 3.259706 3.955398 4.079939 10.964995 4.116297 45 H 2.521040 4.186136 2.760493 9.208792 3.749573 46 H 5.635033 6.959953 2.985500 9.629242 6.663197 47 H 6.634276 7.914941 3.468627 10.540143 7.738839 48 H 6.076776 6.932283 4.175761 11.318398 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552338 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883333 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965569 2.518982 1.503247 2.479215 17 C 7.207036 4.782699 4.811567 3.912245 4.669240 18 C 6.669696 4.379745 4.263793 3.667443 4.342918 19 C 10.375042 8.959013 8.918544 8.913519 9.256432 20 C 7.386585 5.359566 5.275884 4.929713 5.473906 21 C 8.379787 6.405386 6.522734 6.142185 6.763155 22 C 9.259330 7.483829 7.588295 7.339741 7.878720 23 C 9.257264 7.670903 7.619830 7.537242 7.927626 24 C 8.368442 6.824718 6.587683 6.593357 6.867907 25 C 7.390756 5.626451 5.332549 5.231805 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582690 2.532715 3.619720 3.661285 28 C 4.385761 4.722856 3.806967 4.766733 4.653830 29 C 4.687429 5.082012 4.350900 5.121834 5.092991 30 C 4.351269 4.392920 3.848364 4.420314 4.634083 31 C 3.660247 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211508 6.628395 7.627684 33 H 1.081162 2.855835 3.585850 4.860540 5.904532 34 H 4.398156 2.662018 1.921868 2.469772 3.061720 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125487 5.740513 5.870850 4.948534 5.668839 37 H 8.625479 6.561897 6.816777 6.309113 7.040276 38 H 10.098973 8.346833 8.551147 8.270993 8.856978 39 H 8.615657 7.279887 6.927880 7.069097 7.210628 40 H 6.837741 5.136404 4.613927 4.607228 4.787283 41 H 4.019427 3.824103 2.724671 3.859930 3.813249 42 H 5.519603 6.130019 5.434766 6.172652 6.057064 43 H 4.996355 5.073721 4.697679 5.095525 5.347244 44 H 2.718740 1.091196 2.188471 2.810003 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069160 4.220270 2.783100 2.168432 1.092506 47 H 6.834495 4.706990 3.511145 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025696 2.501347 3.715870 1.402411 22 C 5.975348 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749116 10.280738 6.755625 27 C 4.868212 7.229870 6.544557 10.511699 7.359633 28 C 6.122551 8.522672 7.897233 11.845924 8.739210 29 C 6.573674 8.983932 8.545518 12.897393 9.538583 30 C 5.869204 8.214727 7.958902 12.719310 9.088072 31 C 4.527935 6.853058 6.606901 11.479758 7.760383 32 H 6.768698 7.947564 7.061817 8.905539 7.158318 33 H 5.721197 7.616157 7.214119 11.288144 8.079307 34 H 2.422900 4.170343 3.155135 7.093129 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825928 2.737527 2.728300 4.581523 2.162659 38 H 6.862921 5.066084 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779864 4.033615 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746001 6.892770 42 H 7.638022 10.050823 9.622082 13.914802 10.608963 43 H 6.515103 8.776848 8.662130 13.614710 9.866078 44 H 3.376584 5.133025 5.001299 9.872371 6.121701 45 H 2.554309 3.921058 3.532129 8.118774 4.475668 46 H 2.763849 4.791629 4.182425 8.565468 5.078069 47 H 2.689319 4.480376 4.393033 9.430287 5.579061 48 H 3.434345 5.703683 5.399192 10.233748 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029856 9.069999 9.021704 7.912347 6.702384 27 C 8.693040 9.599573 9.351458 8.128484 7.044646 28 C 10.075797 10.982465 10.709932 9.465121 8.405892 29 C 10.838908 11.845226 11.698923 10.508758 9.368176 30 C 10.323016 11.429367 11.445987 10.350492 9.120784 31 C 8.969694 10.099964 10.178106 9.135046 7.873457 32 H 7.941620 8.390495 8.112786 7.341044 6.832589 33 H 9.098852 10.063532 10.119929 9.215076 8.157197 34 H 5.100711 5.995097 5.839870 4.721992 3.527757 35 H 6.800805 8.069980 8.397399 7.540823 6.166302 36 H 2.928274 4.248908 5.272158 5.287113 4.290835 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243796 9.035675 8.656314 7.381272 6.398761 42 H 11.916189 12.911452 12.736225 11.525478 10.406901 43 H 11.054681 12.213234 12.312801 11.263148 10.000798 44 H 7.088531 8.245617 8.554961 7.776863 6.541021 45 H 5.419320 6.517954 6.812218 6.091249 4.901664 46 H 6.433146 7.420161 7.299487 6.144461 4.914607 47 H 6.774073 7.930458 8.086531 7.124216 5.812747 48 H 7.825947 8.928223 8.927639 7.816063 6.534595 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616423 5.599631 6.417022 7.180021 7.193865 33 H 3.148702 3.672827 4.081436 4.071325 3.593893 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335393 9.139824 10.509629 11.159134 10.518785 38 H 10.049424 10.624573 12.009681 12.843070 12.381103 39 H 8.133775 8.164792 9.447010 10.583101 10.566907 40 H 5.881136 6.106778 7.445552 8.456889 8.301513 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930174 4.986489 4.051486 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321366 3.651432 4.732406 5.437927 5.220941 47 H 4.003988 4.723033 5.635117 5.956179 5.402027 48 H 2.662833 3.187475 3.923729 4.232046 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461400 0.000000 33 H 3.094384 4.161931 0.000000 34 H 4.431121 5.027104 4.973603 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850982 8.752857 8.539067 5.212961 5.205184 37 H 9.142024 8.404841 9.278392 5.630772 6.814913 38 H 11.035626 9.150818 10.906255 7.019737 8.938906 39 H 9.428986 7.387146 9.488313 5.010007 8.078554 40 H 7.113618 6.460438 7.566485 2.739791 5.624299 41 H 3.368901 5.262061 4.237042 3.170741 4.520414 42 H 3.389606 7.959836 4.838295 6.929723 6.060565 43 H 2.135761 7.983217 4.096214 6.552580 4.572749 44 H 2.806687 5.154058 2.676423 3.641914 2.556706 45 H 4.104505 4.599343 3.786184 2.555168 3.024887 46 H 4.246019 7.406215 6.245684 2.639174 3.062187 47 H 4.424280 8.587440 6.821969 3.870537 2.512196 48 H 3.062406 7.870333 5.725503 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305407 0.000000 38 H 4.707897 2.456625 0.000000 39 H 6.301688 4.959123 4.305557 0.000000 40 H 4.763521 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801435 10.082442 7.315648 5.415755 42 H 11.087560 12.242260 13.914603 11.558293 9.475452 43 H 9.723634 11.167268 13.133747 11.531771 9.223251 44 H 6.023669 7.103606 9.054949 8.290244 6.096501 45 H 4.826181 5.526009 7.338643 6.660569 4.587166 46 H 5.803035 6.868175 8.444826 6.372293 4.036966 47 H 5.371085 6.958193 8.858598 7.544210 5.157732 48 H 6.700420 8.105694 9.917316 8.081539 5.697126 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490508 6.393068 6.056206 4.762104 4.404146 47 H 4.891494 6.870118 5.981903 4.903615 4.822735 48 H 3.550661 5.128920 4.541797 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563269925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000030 -0.000002 0.000007 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2267 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3289 3006. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000067 0.000000624 0.000000221 2 9 0.000000324 0.000001079 0.000000658 3 9 -0.000000353 0.000000462 -0.000000060 4 8 -0.000000147 -0.000000022 -0.000000160 5 7 0.000000610 -0.000000195 0.000000395 6 7 0.000000660 -0.000000544 0.000000306 7 7 0.000000944 -0.000000445 0.000000495 8 7 -0.000000215 0.000000021 -0.000000078 9 7 -0.000000437 -0.000002071 -0.000001129 10 6 0.000000867 -0.000000705 0.000000222 11 6 0.000000901 -0.000000030 0.000000625 12 6 0.000000460 0.000000178 0.000000364 13 6 0.000000078 0.000000292 0.000000209 14 6 -0.000000162 0.000000561 0.000000130 15 6 -0.000000575 0.000000829 -0.000000089 16 6 -0.000000037 0.000000483 0.000000090 17 6 -0.000000045 0.000000201 0.000000015 18 6 -0.000000108 -0.000000107 -0.000000169 19 6 -0.000000439 -0.000001714 -0.000001002 20 6 -0.000000214 -0.000000526 -0.000000361 21 6 -0.000000074 -0.000000711 -0.000000374 22 6 -0.000000069 -0.000001137 -0.000000548 23 6 -0.000000372 -0.000001304 -0.000000757 24 6 -0.000000475 -0.000001136 -0.000000756 25 6 -0.000000382 -0.000000773 -0.000000541 26 6 -0.000000009 0.000000566 0.000000234 27 6 -0.000000144 0.000000409 0.000000040 28 6 -0.000000181 0.000000620 0.000000115 29 6 -0.000000036 0.000000982 0.000000355 30 6 0.000000133 0.000001137 0.000000541 31 6 0.000000129 0.000000918 0.000000468 32 1 0.000000923 -0.000001063 0.000000226 33 1 0.000000853 0.000000225 0.000000711 34 1 -0.000000182 -0.000000118 -0.000000131 35 1 -0.000000014 0.000000923 0.000000335 36 1 -0.000000022 0.000000133 0.000000062 37 1 0.000000061 -0.000000545 -0.000000171 38 1 -0.000000041 -0.000001242 -0.000000540 39 1 -0.000000610 -0.000001324 -0.000000927 40 1 -0.000000499 -0.000000621 -0.000000580 41 1 -0.000000277 0.000000129 -0.000000136 42 1 -0.000000064 0.000001130 0.000000403 43 1 0.000000240 0.000001412 0.000000736 44 1 0.000000585 0.000000441 0.000000598 45 1 0.000000479 0.000000052 0.000000351 46 1 -0.000000698 0.000000540 -0.000000279 47 1 -0.000000705 0.000000998 -0.000000095 48 1 -0.000000596 0.000000992 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000022 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -2.41D-11 DEPred=-1.14D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.06943321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 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-1.07826 D48 -0.01180 -0.00000 0.00000 -0.00000 -0.00000 -0.01180 D49 -3.13816 -0.00000 0.00000 -0.00000 -0.00000 -3.13816 D50 2.06941 0.00000 0.00000 -0.00000 -0.00000 2.06941 D51 -1.05695 0.00000 0.00000 -0.00000 -0.00000 -1.05695 D52 -2.11145 -0.00000 0.00000 -0.00000 -0.00000 -2.11145 D53 1.04538 -0.00000 0.00000 -0.00000 -0.00000 1.04538 D54 1.00736 -0.00000 0.00000 -0.00000 -0.00000 1.00736 D55 3.10232 -0.00000 0.00000 -0.00000 -0.00000 3.10232 D56 -1.09027 -0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13030 0.00000 0.00000 0.00000 0.00000 -1.13030 D58 0.96465 0.00000 0.00000 0.00000 0.00000 0.96465 D59 3.05525 0.00000 0.00000 0.00000 0.00000 3.05525 D60 3.08705 -0.00000 0.00000 -0.00000 -0.00000 3.08705 D61 -1.10118 -0.00000 0.00000 -0.00000 -0.00000 -1.10118 D62 0.98942 -0.00000 0.00000 -0.00000 -0.00000 0.98942 D63 2.36326 -0.00000 0.00000 0.00000 0.00000 2.36326 D64 -0.80571 -0.00000 0.00000 0.00000 0.00000 -0.80571 D65 -1.77092 -0.00000 0.00000 0.00000 0.00000 -1.77092 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0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000017 0.000004 NO Predicted change in Energy=-5.655110D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976747 6.695596 2 9 0 -1.994332 10.815298 2.800161 3 9 0 2.387435 9.359504 -0.035674 4 8 0 1.081008 8.426307 4.480074 5 7 0 1.111720 11.204393 5.090344 6 7 0 2.122926 10.931872 5.939918 7 7 0 2.690436 12.624086 4.552354 8 7 0 -0.489788 7.380849 6.490491 9 7 0 3.765620 4.212187 11.970150 10 6 0 3.042700 11.807997 5.577968 11 6 0 1.467063 12.210279 4.272049 12 6 0 -0.110323 10.433974 5.116348 13 6 0 -0.055212 9.193690 4.184461 14 6 0 -1.352947 8.342992 4.379185 15 6 0 -1.366349 7.119119 3.456258 16 6 0 -1.476124 7.894298 5.808609 17 6 0 -2.183973 7.277370 8.050630 18 6 0 -0.864729 7.031732 7.769226 19 6 0 2.980441 4.692237 11.259923 20 6 0 0.122832 6.437034 8.679356 21 6 0 -0.115412 6.360090 10.059238 22 6 0 0.815452 5.786415 10.908635 23 6 0 2.015155 5.281927 10.387161 24 6 0 2.268656 5.359968 9.011457 25 6 0 1.328000 5.933008 8.170796 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185627 9.289127 1.978593 28 6 0 1.300303 9.719490 0.666065 29 6 0 0.336650 10.505361 0.054534 30 6 0 -0.781840 10.868903 0.796898 31 6 0 -0.894626 10.438575 2.108514 32 1 0 4.000351 11.863023 6.078365 33 1 0 0.811842 12.606949 3.508998 34 1 0 0.897434 7.979329 5.329611 35 1 0 -2.211482 8.977553 4.142629 36 1 0 -2.733965 7.070043 8.957436 37 1 0 -1.029299 6.766723 10.479632 38 1 0 0.623719 5.733868 11.974877 39 1 0 3.197012 4.969322 8.608655 40 1 0 1.518828 5.987104 7.104859 41 1 0 1.958421 8.674987 2.423761 42 1 0 0.460288 10.822971 -0.974646 43 1 0 -1.568517 11.481843 0.371005 44 1 0 -0.941632 11.084349 4.839497 45 1 0 -0.251106 10.109705 6.148897 46 1 0 -0.485589 6.498867 3.638246 47 1 0 -2.260924 6.517504 3.635830 48 1 0 -1.365836 7.427487 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916607 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441518 3.878645 5.595276 2.844491 0.000000 6 N 5.931756 5.179138 6.184659 3.081329 1.348549 7 N 7.626898 5.318735 5.639087 4.496313 2.190276 8 N 2.553697 5.260953 7.401643 2.757201 4.375469 9 N 9.342770 12.683328 13.135222 9.003732 10.161981 10 C 7.212076 5.837238 6.159340 4.060718 2.081057 11 C 6.590534 4.011693 5.246950 3.809299 1.344500 12 C 4.083910 3.009920 5.825514 2.419677 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712536 3.806122 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334061 9.519526 4.972829 5.920000 18 C 2.540625 6.346887 8.769923 4.068077 5.337964 19 C 8.183118 11.567533 12.236239 7.969785 9.163188 20 C 3.979654 7.629975 9.466837 4.744394 6.048687 21 C 4.695207 8.722008 10.824416 6.068587 7.047201 22 C 6.069209 9.946452 11.619638 6.954563 7.955801 23 C 6.759192 10.210619 11.198245 6.756732 7.996754 24 C 6.292589 9.301284 9.892470 5.598783 7.132386 25 C 4.977815 7.982378 8.955971 4.460827 6.109293 26 C 5.260947 2.372442 3.624015 2.357488 3.010148 27 C 6.418413 3.621645 2.346607 2.648172 3.654682 28 C 7.588212 4.075509 1.343088 4.033246 4.670625 29 C 7.835509 3.614970 2.350925 4.945901 5.142835 30 C 6.922660 2.342237 3.607737 4.796067 4.704444 31 C 5.602349 1.352646 4.066185 3.684650 3.674671 32 H 7.999580 6.912348 6.800777 4.784152 3.123167 33 H 6.771555 3.403979 5.058962 4.300373 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241019 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244724 10.599358 6.036575 6.843723 37 H 4.419060 8.734788 11.356418 6.572846 7.302144 38 H 6.765842 10.809742 12.669224 7.976867 8.806905 39 H 7.118191 9.739820 9.729004 5.785620 7.456746 40 H 4.922034 7.360991 7.944480 3.609833 5.607505 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111788 43 H 7.364437 2.554682 4.507690 5.765478 5.434410 44 H 4.146601 2.310726 6.150208 3.359381 2.072097 45 H 3.494410 3.840668 6.765620 2.719067 2.043568 46 H 4.204346 4.648685 5.471306 2.622579 5.177060 47 H 3.462164 4.386394 6.569943 3.940151 5.954600 48 H 4.608855 3.467870 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442878 6.431309 0.000000 9 N 9.176944 11.266755 7.627291 0.000000 10 C 1.320828 1.357194 5.736794 9.953840 0.000000 11 C 2.201424 1.321532 5.663404 11.336383 2.085638 12 C 2.431784 3.599852 3.369545 10.035346 3.470243 13 C 3.293507 4.409257 2.965303 10.001554 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724076 15 C 5.734169 6.925575 3.169137 10.357302 6.776942 16 C 4.711397 6.427231 1.304397 8.888105 5.982475 17 C 6.029915 8.036491 2.305430 7.756007 7.345662 18 C 5.242474 7.366266 1.377543 6.858406 6.548459 19 C 8.244442 10.391815 6.482176 1.162487 9.106181 20 C 5.631027 7.867932 2.461142 5.389728 6.855033 21 C 6.548293 8.799785 3.730692 4.829853 7.728851 22 C 7.271407 9.522165 4.875025 3.508347 8.344824 23 C 7.191068 9.402568 5.085691 2.591201 8.171522 24 C 6.364094 8.533985 4.248322 3.508869 7.346092 25 C 5.531488 7.727864 2.867755 4.830973 6.646687 26 C 4.017562 4.363368 4.421439 11.335008 4.647093 27 C 4.389674 4.473326 5.177429 11.500561 4.769583 28 C 5.473582 5.047018 6.526684 12.813684 5.614677 29 C 6.165261 5.500881 7.201883 13.904811 6.287121 30 C 5.906969 5.407477 6.683473 13.777983 6.194161 31 C 4.901900 4.858136 5.358666 12.559365 5.423556 32 H 2.100222 2.150303 6.357757 9.659375 1.081906 33 H 3.230202 2.148954 6.155946 12.279574 3.145742 34 H 3.254506 5.039122 1.905309 8.155648 4.395741 35 H 5.082982 6.123225 3.320565 10.940957 6.138244 36 H 6.899893 8.926156 3.349440 7.712872 8.199930 37 H 6.920548 9.125665 4.072035 5.633697 8.125388 38 H 8.104788 10.336357 5.833603 3.491000 9.146964 39 H 6.620258 8.677880 4.888208 3.492308 7.481734 40 H 5.115931 7.206767 2.520816 5.645304 6.207767 41 H 4.181381 4.545562 4.920042 10.691870 4.576071 42 H 7.112484 6.226179 8.275212 14.906221 7.111672 43 H 6.703881 6.076766 7.445128 14.691531 6.962914 44 H 3.259708 3.955396 4.079933 10.964992 4.116298 45 H 2.521043 4.186136 2.760490 9.208788 3.749575 46 H 5.635030 6.959959 2.985500 9.629242 6.663197 47 H 6.634275 7.914943 3.468628 10.540143 7.738840 48 H 6.076772 6.932284 4.175761 11.318398 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380059 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965568 2.518982 1.503247 2.479215 17 C 7.207034 4.782697 4.811567 3.912245 4.669240 18 C 6.669696 4.379741 4.263791 3.667442 4.342919 19 C 10.375049 8.959011 8.918544 8.913519 9.256431 20 C 7.386587 5.359563 5.275882 4.929713 5.473906 21 C 8.379767 6.405366 6.522723 6.142182 6.763158 22 C 9.259314 7.483812 7.588287 7.339738 7.878723 23 C 9.257270 7.670900 7.619829 7.537241 7.927626 24 C 8.368470 6.824731 6.587691 6.593359 6.867904 25 C 7.390785 5.626466 5.332559 5.231808 5.558169 26 C 3.299842 2.514513 1.523586 2.534754 2.994815 27 C 3.724551 3.582690 2.532715 3.619720 3.661286 28 C 4.385768 4.722856 3.806966 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121834 5.092992 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660246 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585857 4.860542 5.904539 34 H 4.398165 2.662017 1.921868 2.469772 3.061719 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125485 5.740512 5.870850 4.948534 5.668839 37 H 8.625440 6.561864 6.816758 6.309106 7.040281 38 H 10.098944 8.346809 8.551134 8.270989 8.856983 39 H 8.615702 7.279910 6.927895 7.069101 7.210623 40 H 6.837792 5.136435 4.613949 4.607234 4.787274 41 H 4.019439 3.824102 2.724671 3.859930 3.813249 42 H 5.519605 6.130019 5.434767 6.172652 6.057065 43 H 4.996351 5.073721 4.697679 5.095524 5.347244 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069166 4.220269 2.783100 2.168432 1.092506 47 H 6.834497 4.706990 3.511145 2.170116 1.092910 48 H 5.863052 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267217 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280739 6.755625 27 C 4.868213 7.229870 6.544556 10.511700 7.359633 28 C 6.122551 8.522672 7.897233 11.845926 8.739210 29 C 6.573673 8.983932 8.545518 12.897394 9.538583 30 C 5.869204 8.214726 7.958901 12.719310 9.088071 31 C 4.527934 6.853056 6.606900 11.479757 7.760381 32 H 6.768702 7.947573 7.061826 8.905556 7.158328 33 H 5.721196 7.616151 7.214117 11.288151 8.079307 34 H 2.422901 4.170343 3.155135 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737532 2.728299 4.581524 2.162659 38 H 6.862919 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407310 40 H 3.779867 4.033610 2.685885 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746003 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776846 8.662129 13.614710 9.866077 44 H 3.376579 5.133019 5.001293 9.872367 6.121695 45 H 2.554309 3.921057 3.532125 8.118771 4.475663 46 H 2.763849 4.791629 4.182425 8.565467 5.078069 47 H 2.689320 4.480377 4.393034 9.430287 5.579062 48 H 3.434345 5.703683 5.399192 10.233747 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029846 9.069991 9.021704 7.912356 6.702393 27 C 8.693031 9.599567 9.351459 8.128494 7.044657 28 C 10.075789 10.982459 10.709934 9.465131 8.405903 29 C 10.838899 11.845219 11.698924 10.508767 9.368185 30 C 10.323007 11.429359 11.445987 10.350501 9.120792 31 C 8.969684 10.099955 10.178106 9.135054 7.873466 32 H 7.941608 8.390486 8.112802 7.341084 6.832628 33 H 9.098830 10.063515 10.119933 9.215102 8.157223 34 H 5.100702 5.995090 5.839870 4.722001 3.527768 35 H 6.800801 8.069977 8.397398 7.540825 6.166305 36 H 2.928279 4.248910 5.272155 5.287106 4.290829 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243788 9.035669 8.656316 7.381283 6.398773 42 H 11.916180 12.911445 12.736226 11.525487 10.406910 43 H 11.054670 12.213225 12.312800 11.263155 10.000806 44 H 7.088510 8.245598 8.554956 7.776872 6.541032 45 H 5.419298 6.517935 6.812214 6.091260 4.901678 46 H 6.433151 7.420165 7.299487 6.144457 4.914601 47 H 6.774081 7.930465 8.086530 7.124209 5.812738 48 H 7.825950 8.928225 8.927638 7.816060 6.534592 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616415 5.599619 6.417007 7.180006 7.193852 33 H 3.148714 3.672846 4.081455 4.071339 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335375 9.139808 10.509613 11.159117 10.518767 38 H 10.049411 10.624561 12.009670 12.843057 12.381090 39 H 8.133791 8.164809 9.447028 10.583118 10.566923 40 H 5.881156 6.106799 7.445571 8.456907 8.301531 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321366 3.651433 4.732407 5.437928 5.220942 47 H 4.003989 4.723034 5.635118 5.956180 5.402027 48 H 2.662833 3.187475 3.923730 4.232047 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461390 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027107 4.973613 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850981 8.752869 8.539061 5.212962 5.205185 37 H 9.142005 8.404808 9.278351 5.630757 6.814905 38 H 11.035613 9.150794 10.906225 7.019727 8.938901 39 H 9.429001 7.387207 9.488356 5.010023 8.078559 40 H 7.113636 6.460501 7.566532 2.739817 5.624305 41 H 3.368901 5.262051 4.237064 3.170741 4.520414 42 H 3.389606 7.959819 4.838309 6.929723 6.060564 43 H 2.135761 7.983204 4.096215 6.552580 4.572748 44 H 2.806689 5.154059 2.676417 3.641912 2.556704 45 H 4.104506 4.599346 3.786180 2.555166 3.024890 46 H 4.246020 7.406213 6.245694 2.639173 3.062187 47 H 4.424281 8.587439 6.821974 3.870537 2.512196 48 H 3.062407 7.870329 5.725511 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305422 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301680 4.959124 4.305556 0.000000 40 H 4.763512 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801420 10.082431 7.315666 5.415777 42 H 11.087560 12.242243 13.914590 11.558310 9.475470 43 H 9.723634 11.167250 13.133734 11.531786 9.223267 44 H 6.023664 7.103570 9.054922 8.290264 6.096527 45 H 4.826181 5.525973 7.338617 6.660590 4.587196 46 H 5.803035 6.868182 8.444832 6.372285 4.036954 47 H 5.371085 6.958207 8.858609 7.544198 5.157714 48 H 6.700420 8.105697 9.917320 8.081535 5.697121 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490509 6.393069 6.056207 4.762102 4.404145 47 H 4.891494 6.870119 5.981904 4.903613 4.822736 48 H 3.550661 5.128922 4.541798 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561996557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000021 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 724. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 0.000000616 0.000000280 2 9 0.000000324 0.000001087 0.000000652 3 9 -0.000000322 0.000000457 -0.000000078 4 8 -0.000000131 -0.000000005 -0.000000027 5 7 0.000000740 -0.000000181 0.000000564 6 7 0.000000575 -0.000000476 0.000000068 7 7 0.000001144 -0.000000370 0.000000517 8 7 -0.000000172 0.000000058 -0.000000234 9 7 -0.000000441 -0.000002072 -0.000001126 10 6 0.000000855 -0.000000772 0.000000426 11 6 0.000000635 -0.000000233 0.000000503 12 6 0.000000505 0.000000260 0.000000390 13 6 0.000000014 0.000000372 0.000000104 14 6 -0.000000163 0.000000646 0.000000146 15 6 -0.000000579 0.000000816 -0.000000070 16 6 -0.000000170 0.000000347 0.000000074 17 6 -0.000000128 0.000000187 0.000000061 18 6 -0.000000212 -0.000000090 -0.000000147 19 6 -0.000000473 -0.000001672 -0.000001044 20 6 -0.000000189 -0.000000545 -0.000000326 21 6 -0.000000092 -0.000000723 -0.000000272 22 6 -0.000000146 -0.000001134 -0.000000568 23 6 -0.000000265 -0.000001371 -0.000000711 24 6 -0.000000427 -0.000001149 -0.000000699 25 6 -0.000000364 -0.000000740 -0.000000615 26 6 0.000000026 0.000000560 0.000000203 27 6 -0.000000214 0.000000423 0.000000095 28 6 -0.000000198 0.000000616 0.000000139 29 6 -0.000000039 0.000000977 0.000000340 30 6 0.000000100 0.000001136 0.000000568 31 6 0.000000206 0.000000887 0.000000492 32 1 0.000000941 -0.000001048 0.000000227 33 1 0.000000848 0.000000258 0.000000644 34 1 -0.000000114 -0.000000134 -0.000000178 35 1 -0.000000015 0.000000883 0.000000348 36 1 -0.000000010 0.000000174 0.000000035 37 1 0.000000059 -0.000000577 -0.000000188 38 1 -0.000000067 -0.000001263 -0.000000549 39 1 -0.000000595 -0.000001289 -0.000000948 40 1 -0.000000477 -0.000000581 -0.000000589 41 1 -0.000000275 0.000000134 -0.000000149 42 1 -0.000000067 0.000001137 0.000000395 43 1 0.000000241 0.000001418 0.000000723 44 1 0.000000608 0.000000430 0.000000612 45 1 0.000000483 0.000000020 0.000000313 46 1 -0.000000713 0.000000542 -0.000000283 47 1 -0.000000703 0.000000998 -0.000000098 48 1 -0.000000598 0.000000988 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000034 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= 2.27D-11 DEPred=-5.66D-12 R=-4.02D+00 Trust test=-4.02D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.07073921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 -0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 -0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 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0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.440598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976750 6.695600 2 9 0 -1.994332 10.815303 2.800161 3 9 0 2.387426 9.359492 -0.035678 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111726 11.204389 5.090343 6 7 0 2.122923 10.931869 5.939929 7 7 0 2.690458 12.624064 4.552352 8 7 0 -0.489790 7.380855 6.490493 9 7 0 3.765627 4.212197 11.970148 10 6 0 3.042707 11.807984 5.577978 11 6 0 1.467085 12.210263 4.272041 12 6 0 -0.110322 10.433979 5.116346 13 6 0 -0.055214 9.193693 4.184461 14 6 0 -1.352951 8.342998 4.379188 15 6 0 -1.366357 7.119124 3.456261 16 6 0 -1.476127 7.894303 5.808612 17 6 0 -2.183976 7.277371 8.050632 18 6 0 -0.864731 7.031735 7.769227 19 6 0 2.980447 4.692245 11.259922 20 6 0 0.122832 6.437036 8.679357 21 6 0 -0.115429 6.360054 10.059234 22 6 0 0.815437 5.786381 10.908630 23 6 0 2.015159 5.281932 10.387160 24 6 0 2.268676 5.360011 9.011461 25 6 0 1.328017 5.933048 8.170801 26 6 0 0.069224 9.646552 2.735065 27 6 0 1.185621 9.289123 1.978590 28 6 0 1.300296 9.719483 0.666062 29 6 0 0.336644 10.505355 0.054531 30 6 0 -0.781843 10.868902 0.796896 31 6 0 -0.894628 10.438576 2.108512 32 1 0 4.000354 11.863008 6.078383 33 1 0 0.811873 12.606930 3.508978 34 1 0 0.897431 7.979332 5.329612 35 1 0 -2.211485 8.977560 4.142633 36 1 0 -2.733967 7.070045 8.957438 37 1 0 -1.029331 6.766655 10.479626 38 1 0 0.623690 5.733805 11.974867 39 1 0 3.197046 4.969396 8.608663 40 1 0 1.518859 5.987172 7.104868 41 1 0 1.958414 8.674981 2.423759 42 1 0 0.460282 10.822963 -0.974651 43 1 0 -1.568520 11.481842 0.371002 44 1 0 -0.941626 11.084358 4.839491 45 1 0 -0.251109 10.109712 6.148895 46 1 0 -0.485597 6.498872 3.638247 47 1 0 -2.260933 6.517511 3.635836 48 1 0 -1.365847 7.427492 2.407928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916611 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441521 3.878650 5.595280 2.844486 0.000000 6 N 5.931752 5.179143 6.184676 3.081331 1.348549 7 N 7.626902 5.318745 5.639085 4.496300 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375465 9 N 9.342771 12.683328 13.135218 9.003729 10.161971 10 C 7.212074 5.837246 6.159354 4.060713 2.081057 11 C 6.590543 4.011702 5.246939 3.809284 1.344500 12 C 4.083916 3.009919 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712533 3.806121 5.594978 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334065 9.519525 4.972830 5.920003 18 C 2.540625 6.346890 8.769922 4.068077 5.337963 19 C 8.183119 11.567533 12.236235 7.969783 9.163178 20 C 3.979654 7.629977 9.466835 4.744394 6.048685 21 C 4.695207 8.722022 10.824425 6.068599 7.047224 22 C 6.069208 9.946463 11.619645 6.954572 7.955819 23 C 6.759194 10.210620 11.198242 6.756731 7.996746 24 C 6.292591 9.301274 9.892456 5.598769 7.132353 25 C 4.977818 7.982368 8.955957 4.460811 6.109259 26 C 5.260949 2.372442 3.624015 2.357488 3.010151 27 C 6.418414 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033246 4.670629 29 C 7.835510 3.614970 2.350925 4.945901 5.142841 30 C 6.922662 2.342237 3.607737 4.796067 4.704450 31 C 5.602351 1.352646 4.066185 3.684650 3.674676 32 H 7.999575 6.912357 6.800799 4.784150 3.123167 33 H 6.771569 3.403989 5.058934 4.300355 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241013 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036576 6.843725 37 H 4.419059 8.734813 11.356437 6.572868 7.302190 38 H 6.765841 10.809760 12.669238 7.976882 8.806938 39 H 7.118193 9.739801 9.728980 5.785596 7.456693 40 H 4.922038 7.360969 7.944454 3.609799 5.607444 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990264 6.111794 43 H 7.364440 2.554682 4.507690 5.765478 5.434416 44 H 4.146613 2.310725 6.150206 3.359381 2.072098 45 H 3.494413 3.840665 6.765622 2.719068 2.043568 46 H 4.204343 4.648683 5.471302 2.622581 5.177058 47 H 3.462159 4.386394 6.569940 3.940152 5.954600 48 H 4.608852 3.467868 4.877592 3.358349 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442870 6.431300 0.000000 9 N 9.176928 11.266729 7.627291 0.000000 10 C 1.320828 1.357194 5.736784 9.953814 0.000000 11 C 2.201424 1.321533 5.663398 11.336367 2.085638 12 C 2.431783 3.599852 3.369547 10.035345 3.470242 13 C 3.293510 4.409253 2.965304 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044204 5.724075 15 C 5.734170 6.925571 3.169138 10.357304 6.776941 16 C 4.711392 6.427228 1.304398 8.888105 5.982470 17 C 6.029909 8.036492 2.305430 7.756008 7.345657 18 C 5.242467 7.366261 1.377543 6.858406 6.548450 19 C 8.244427 10.391792 6.482176 1.162487 9.106157 20 C 5.631017 7.867922 2.461142 5.389728 6.855020 21 C 6.548312 8.799806 3.730696 4.829853 7.728869 22 C 7.271420 9.522179 4.875027 3.508347 8.344835 23 C 7.191054 9.402548 5.085691 2.591201 8.171501 24 C 6.364052 8.533934 4.248320 3.508869 7.346039 25 C 5.531444 7.727815 2.867752 4.830974 6.646635 26 C 4.017571 4.363368 4.421439 11.335006 4.647101 27 C 4.389688 4.473323 5.177428 11.500557 4.769594 28 C 5.473598 5.047019 6.526683 12.813681 5.614691 29 C 6.165276 5.500888 7.201883 13.904808 6.287137 30 C 5.906981 5.407488 6.683474 13.777981 6.194175 31 C 4.901909 4.858143 5.358667 12.559364 5.423567 32 H 2.100222 2.150303 6.357745 9.659342 1.081906 33 H 3.230202 2.148954 6.155942 12.279560 3.145742 34 H 3.254504 5.039109 1.905309 8.155647 4.395733 35 H 5.082981 6.123228 3.320565 10.940957 6.138245 36 H 6.899886 8.926158 3.349440 7.712875 8.199925 37 H 6.920590 9.125714 4.072042 5.633696 8.125432 38 H 8.104817 10.336389 5.833607 3.490999 9.146993 39 H 6.620194 8.677801 4.888203 3.492309 7.481654 40 H 5.115858 7.206686 2.520809 5.645303 6.207685 41 H 4.181395 4.545553 4.920041 10.691867 4.576079 42 H 7.112500 6.226188 8.275211 14.906218 7.111690 43 H 6.703892 6.076780 7.445128 14.691530 6.962929 44 H 3.259706 3.955399 4.079939 10.964994 4.116298 45 H 2.521039 4.186136 2.760493 9.208791 3.749572 46 H 5.635033 6.959950 2.985502 9.629245 6.663194 47 H 6.634275 7.914940 3.468628 10.540145 7.738838 48 H 6.076777 6.932282 4.175762 11.318401 6.976624 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380053 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883331 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518983 1.503247 2.479214 17 C 7.207040 4.782703 4.811569 3.912245 4.669238 18 C 6.669695 4.379746 4.263793 3.667443 4.342918 19 C 10.375034 8.959011 8.918543 8.913519 9.256433 20 C 7.386583 5.359567 5.275884 4.929714 5.473907 21 C 8.379791 6.405391 6.522737 6.142186 6.763154 22 C 9.259332 7.483833 7.588297 7.339742 7.878720 23 C 9.257259 7.670902 7.619829 7.537242 7.927628 24 C 8.368430 6.824713 6.587679 6.593356 6.867910 25 C 7.390744 5.626446 5.332546 5.231804 5.558176 26 C 3.299837 2.514513 1.523586 2.534754 2.994814 27 C 3.724540 3.582691 2.532715 3.619720 3.661284 28 C 4.385760 4.722856 3.806967 4.766732 4.653828 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351271 4.392920 3.848364 4.420313 4.634081 31 C 3.660249 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628394 7.627683 33 H 1.081162 2.855835 3.585848 4.860540 5.904531 34 H 4.398152 2.662017 1.921868 2.469773 3.061721 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125492 5.740518 5.870852 4.948534 5.668836 37 H 8.625490 6.561907 6.816783 6.309115 7.040275 38 H 10.098979 8.346840 8.551151 8.270994 8.856977 39 H 8.615638 7.279878 6.927874 7.069096 7.210632 40 H 6.837723 5.136394 4.613921 4.607227 4.787287 41 H 4.019424 3.824103 2.724671 3.859930 3.813248 42 H 5.519604 6.130019 5.434766 6.172652 6.057063 43 H 4.996358 5.073721 4.697679 5.095524 5.347242 44 H 2.718741 1.091196 2.188471 2.810005 4.220995 45 H 3.299559 1.091388 2.176342 2.732617 4.175843 46 H 6.069156 4.220270 2.783099 2.168432 1.092506 47 H 6.834494 4.706991 3.511145 2.170117 1.092910 48 H 5.863047 4.236843 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534328 1.468769 4.227242 0.000000 21 C 4.719450 3.025696 2.501347 3.715869 1.402411 22 C 5.975348 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203256 4.267217 1.428714 2.798528 24 C 5.541158 4.942223 3.762452 2.451143 2.423824 25 C 4.158087 3.762411 2.485260 3.716555 1.401822 26 C 3.860722 6.240608 5.749116 10.280737 6.755625 27 C 4.868212 7.229870 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983933 8.545518 12.897392 9.538583 30 C 5.869205 8.214728 7.958902 12.719309 9.088072 31 C 4.527935 6.853059 6.606902 11.479756 7.760383 32 H 6.768695 7.947563 7.061813 8.905526 7.158311 33 H 5.721198 7.616162 7.214120 11.288138 8.079306 34 H 2.422901 4.170344 3.155135 7.093128 3.768219 35 H 2.118887 4.261908 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603779 2.939274 37 H 4.825929 2.737526 2.728300 4.581523 2.162659 38 H 6.862922 5.066084 4.646227 2.674004 3.406726 39 H 6.183358 5.881627 4.632054 2.674491 3.407310 40 H 3.779864 4.033617 2.685886 4.591028 2.151809 41 H 4.884953 7.125617 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608963 43 H 6.515103 8.776849 8.662131 13.614709 9.866078 44 H 3.376587 5.133031 5.001302 9.872370 6.121702 45 H 2.554309 3.921063 3.532131 8.118774 4.475669 46 H 2.763849 4.791627 4.182425 8.565470 5.078070 47 H 2.689319 4.480372 4.393032 9.430289 5.579060 48 H 3.434345 5.703681 5.399192 10.233750 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029858 9.070001 9.021703 7.912343 6.702380 27 C 8.693042 9.599575 9.351457 8.128481 7.044642 28 C 10.075799 10.982467 10.709931 9.465118 8.405889 29 C 10.838910 11.845228 11.698922 10.508754 9.368173 30 C 10.323019 11.429369 11.445987 10.350489 9.120780 31 C 8.969697 10.099966 10.178106 9.135043 7.873454 32 H 7.941621 8.390493 8.112775 7.341024 6.832571 33 H 9.098857 10.063535 10.119924 9.215065 8.157187 34 H 5.100713 5.995098 5.839869 4.721988 3.527753 35 H 6.800806 8.069981 8.397398 7.540822 6.166301 36 H 2.928273 4.248907 5.272159 5.287114 4.290836 37 H 1.085021 2.132639 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243798 9.035677 8.656313 7.381268 6.398757 42 H 11.916191 12.911454 12.736224 11.525475 10.406898 43 H 11.054683 12.213236 12.312800 11.263145 10.000795 44 H 7.088538 8.245622 8.554961 7.776859 6.541017 45 H 5.419326 6.517959 6.812218 6.091244 4.901659 46 H 6.433146 7.420162 7.299489 6.144466 4.914611 47 H 6.774070 7.930456 8.086532 7.124220 5.812751 48 H 7.825947 8.928224 8.927641 7.816066 6.534598 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616425 5.599634 6.417027 7.180027 7.193870 33 H 3.148700 3.672822 4.081432 4.071323 3.593893 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294806 8.306130 9.593837 10.024558 9.210675 37 H 8.335398 9.139828 10.509634 11.159139 10.518790 38 H 10.049427 10.624576 12.009684 12.843073 12.381106 39 H 8.133770 8.164786 9.447004 10.583096 10.566902 40 H 5.881130 6.106771 7.445545 8.456883 8.301508 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991592 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732403 5.437924 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402026 48 H 2.662833 3.187474 3.923728 4.232044 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461403 0.000000 33 H 3.094384 4.161931 0.000000 34 H 4.431121 5.027099 4.973599 0.000000 35 H 2.829545 7.117576 4.765978 3.474297 0.000000 36 H 7.850983 8.752858 8.539074 5.212962 5.205184 37 H 9.142029 8.404849 9.278404 5.630776 6.814915 38 H 11.035630 9.150821 10.906262 7.019740 8.938907 39 H 9.428981 7.387118 9.488296 5.010002 8.078552 40 H 7.113613 6.460413 7.566469 2.739783 5.624298 41 H 3.368901 5.262063 4.237036 3.170741 4.520414 42 H 3.389606 7.959842 4.838294 6.929723 6.060565 43 H 2.135762 7.983222 4.096216 6.552580 4.572749 44 H 2.806686 5.154058 2.676425 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024885 46 H 4.246017 7.406212 6.245680 2.639175 3.062187 47 H 4.424280 8.587438 6.821969 3.870538 2.512197 48 H 3.062405 7.870334 5.725501 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305404 0.000000 38 H 4.707896 2.456625 0.000000 39 H 6.301689 4.959123 4.305556 0.000000 40 H 4.763524 4.299983 4.958065 2.472565 0.000000 41 H 8.202635 8.801439 10.082445 7.315641 5.415747 42 H 11.087560 12.242264 13.914606 11.558288 9.475446 43 H 9.723636 11.167273 13.133751 11.531766 9.223246 44 H 6.023676 7.103617 9.054956 8.290237 6.096493 45 H 4.826186 5.526020 7.338651 6.660561 4.587156 46 H 5.803033 6.868174 8.444826 6.372298 4.036972 47 H 5.371080 6.958188 8.858595 7.544216 5.157739 48 H 6.700418 8.105693 9.917316 8.081543 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986478 4.529722 0.000000 45 H 4.562574 7.194422 6.082956 1.772368 0.000000 46 H 3.490505 6.393065 6.056204 4.762104 4.404146 47 H 4.891493 6.870117 5.981903 4.903616 4.822734 48 H 3.550661 5.128919 4.541795 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564031177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000024 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 0.000000652 0.000000189 2 9 0.000000298 0.000001087 0.000000660 3 9 -0.000000378 0.000000475 -0.000000040 4 8 -0.000000141 -0.000000012 -0.000000170 5 7 0.000000644 -0.000000068 0.000000232 6 7 0.000000747 -0.000000619 0.000000457 7 7 0.000000761 -0.000000522 0.000000463 8 7 -0.000000244 0.000000012 -0.000000024 9 7 -0.000000434 -0.000002069 -0.000001126 10 6 0.000000876 -0.000000700 0.000000221 11 6 0.000000989 0.000000100 0.000000590 12 6 0.000000410 0.000000087 0.000000397 13 6 0.000000088 0.000000275 0.000000209 14 6 -0.000000159 0.000000626 0.000000142 15 6 -0.000000551 0.000000782 -0.000000089 16 6 -0.000000023 0.000000439 0.000000063 17 6 0.000000017 0.000000187 0.000000007 18 6 -0.000000086 -0.000000145 -0.000000133 19 6 -0.000000393 -0.000001754 -0.000000958 20 6 -0.000000229 -0.000000509 -0.000000370 21 6 -0.000000087 -0.000000708 -0.000000410 22 6 -0.000000093 -0.000001112 -0.000000546 23 6 -0.000000370 -0.000001299 -0.000000769 24 6 -0.000000492 -0.000001139 -0.000000800 25 6 -0.000000390 -0.000000770 -0.000000530 26 6 -0.000000001 0.000000567 0.000000270 27 6 -0.000000109 0.000000402 0.000000002 28 6 -0.000000166 0.000000611 0.000000110 29 6 -0.000000053 0.000000986 0.000000375 30 6 0.000000155 0.000001132 0.000000495 31 6 0.000000117 0.000000954 0.000000456 32 1 0.000000915 -0.000001070 0.000000227 33 1 0.000000873 0.000000194 0.000000747 34 1 -0.000000197 -0.000000104 -0.000000137 35 1 -0.000000025 0.000000910 0.000000341 36 1 -0.000000013 0.000000145 0.000000079 37 1 0.000000055 -0.000000528 -0.000000172 38 1 -0.000000043 -0.000001240 -0.000000530 39 1 -0.000000607 -0.000001326 -0.000000931 40 1 -0.000000507 -0.000000621 -0.000000581 41 1 -0.000000266 0.000000127 -0.000000136 42 1 -0.000000065 0.000001127 0.000000415 43 1 0.000000243 0.000001409 0.000000742 44 1 0.000000596 0.000000454 0.000000570 45 1 0.000000473 0.000000032 0.000000393 46 1 -0.000000715 0.000000544 -0.000000284 47 1 -0.000000713 0.000001002 -0.000000094 48 1 -0.000000598 0.000001000 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000037 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 1.73D-11 DEPred=-9.44D-12 R=-1.83D+00 Trust test=-1.83D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.48013885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791266D-03 Skip linear search -- no minimum in search direction. 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 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.083857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976749 6.695597 2 9 0 -1.994332 10.815297 2.800161 3 9 0 2.387437 9.359505 -0.035673 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111719 11.204394 5.090343 6 7 0 2.122926 10.931873 5.939917 7 7 0 2.690433 12.624090 4.552353 8 7 0 -0.489788 7.380849 6.490491 9 7 0 3.765618 4.212183 11.970149 10 6 0 3.042698 11.808000 5.577966 11 6 0 1.467060 12.210281 4.272049 12 6 0 -0.110323 10.433974 5.116348 13 6 0 -0.055211 9.193690 4.184461 14 6 0 -1.352947 8.342991 4.379185 15 6 0 -1.366348 7.119118 3.456259 16 6 0 -1.476124 7.894298 5.808609 17 6 0 -2.183973 7.277372 8.050631 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980440 4.692234 11.259923 20 6 0 0.122832 6.437034 8.679357 21 6 0 -0.115411 6.360092 10.059239 22 6 0 0.815453 5.786416 10.908636 23 6 0 2.015155 5.281924 10.387160 24 6 0 2.268655 5.359964 9.011457 25 6 0 1.327998 5.933005 8.170796 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978593 28 6 0 1.300304 9.719491 0.666066 29 6 0 0.336651 10.505361 0.054534 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000350 11.863027 6.078362 33 1 0 0.811837 12.606952 3.508998 34 1 0 0.897434 7.979329 5.329612 35 1 0 -2.211482 8.977552 4.142629 36 1 0 -2.733964 7.070047 8.957437 37 1 0 -1.029296 6.766727 10.479633 38 1 0 0.623720 5.733870 11.974877 39 1 0 3.197009 4.969316 8.608654 40 1 0 1.518826 5.987099 7.104859 41 1 0 1.958422 8.674988 2.423762 42 1 0 0.460289 10.822971 -0.974646 43 1 0 -1.568517 11.481842 0.371004 44 1 0 -0.941633 11.084348 4.839497 45 1 0 -0.251106 10.109705 6.148898 46 1 0 -0.485587 6.498867 3.638247 47 1 0 -2.260923 6.517503 3.635830 48 1 0 -1.365835 7.427486 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441516 3.878644 5.595276 2.844492 0.000000 6 N 5.931755 5.179138 6.184657 3.081329 1.348549 7 N 7.626896 5.318733 5.639087 4.496314 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375470 9 N 9.342770 12.683329 13.135223 9.003732 10.161985 10 C 7.212074 5.837237 6.159338 4.060719 2.081057 11 C 6.590532 4.011692 5.246950 3.809300 1.344500 12 C 4.083908 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842908 15 C 3.712538 3.806122 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334060 9.519526 4.972829 5.919999 18 C 2.540625 6.346887 8.769923 4.068077 5.337964 19 C 8.183118 11.567533 12.236239 7.969786 9.163191 20 C 3.979654 7.629975 9.466837 4.744395 6.048689 21 C 4.695207 8.722007 10.824415 6.068587 7.047201 22 C 6.069209 9.946452 11.619638 6.954563 7.955802 23 C 6.759192 10.210620 11.198246 6.756733 7.996757 24 C 6.292589 9.301285 9.892471 5.598785 7.132391 25 C 4.977815 7.982379 8.955972 4.460828 6.109297 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033246 4.670624 29 C 7.835509 3.614969 2.350925 4.945901 5.142835 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602348 1.352646 4.066185 3.684650 3.674671 32 H 7.999579 6.912347 6.800774 4.784153 3.123167 33 H 6.771552 3.403977 5.058964 4.300375 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241020 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244723 10.599358 6.036575 6.843721 37 H 4.419060 8.734787 11.356417 6.572845 7.302142 38 H 6.765843 10.809742 12.669224 7.976866 8.806905 39 H 7.118191 9.739821 9.729006 5.785622 7.456752 40 H 4.922034 7.360992 7.944482 3.609836 5.607511 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111787 43 H 7.364436 2.554682 4.507690 5.765478 5.434409 44 H 4.146598 2.310726 6.150209 3.359381 2.072097 45 H 3.494408 3.840669 6.765620 2.719067 2.043569 46 H 4.204347 4.648685 5.471307 2.622579 5.177060 47 H 3.462166 4.386394 6.569943 3.940151 5.954600 48 H 4.608856 3.467870 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431311 0.000000 9 N 9.176948 11.266761 7.627291 0.000000 10 C 1.320828 1.357194 5.736796 9.953846 0.000000 11 C 2.201424 1.321532 5.663405 11.336388 2.085638 12 C 2.431784 3.599852 3.369545 10.035347 3.470243 13 C 3.293507 4.409257 2.965304 10.001554 4.286434 14 C 4.606505 5.891240 2.475556 10.044203 5.724077 15 C 5.734169 6.925576 3.169137 10.357300 6.776942 16 C 4.711398 6.427231 1.304397 8.888105 5.982475 17 C 6.029915 8.036490 2.305430 7.756006 7.345662 18 C 5.242476 7.366268 1.377543 6.858405 6.548460 19 C 8.244446 10.391821 6.482176 1.162487 9.106187 20 C 5.631029 7.867934 2.461142 5.389728 6.855036 21 C 6.548294 8.799785 3.730692 4.829853 7.728853 22 C 7.271409 9.522167 4.875025 3.508347 8.344827 23 C 7.191072 9.402572 5.085690 2.591201 8.171527 24 C 6.364100 8.533992 4.248322 3.508869 7.346099 25 C 5.531494 7.727870 2.867755 4.830973 6.646693 26 C 4.017560 4.363367 4.421440 11.335009 4.647092 27 C 4.389672 4.473326 5.177429 11.500561 4.769582 28 C 5.473580 5.047017 6.526684 12.813685 5.614675 29 C 6.165259 5.500879 7.201883 13.904812 6.287119 30 C 5.906968 5.407476 6.683474 13.777983 6.194159 31 C 4.901899 4.858135 5.358667 12.559366 5.423555 32 H 2.100222 2.150303 6.357760 9.659383 1.081906 33 H 3.230202 2.148954 6.155947 12.279578 3.145742 34 H 3.254507 5.039124 1.905310 8.155649 4.395743 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899892 8.926155 3.349440 7.712871 8.199930 37 H 6.920547 9.125663 4.072035 5.633697 8.125387 38 H 8.104789 10.336358 5.833603 3.491000 9.146965 39 H 6.620265 8.677889 4.888208 3.492308 7.481743 40 H 5.115938 7.206774 2.520816 5.645303 6.207775 41 H 4.181380 4.545563 4.920042 10.691871 4.576071 42 H 7.112482 6.226178 8.275212 14.906222 7.111670 43 H 6.703880 6.076764 7.445128 14.691532 6.962912 44 H 3.259708 3.955396 4.079934 10.964993 4.116297 45 H 2.521044 4.186136 2.760491 9.208789 3.749575 46 H 5.635031 6.959960 2.985499 9.629240 6.663198 47 H 6.634276 7.914944 3.468627 10.540141 7.738840 48 H 6.076771 6.932285 4.175761 11.318397 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207032 4.782695 4.811566 3.912245 4.669241 18 C 6.669696 4.379741 4.263791 3.667442 4.342919 19 C 10.375053 8.959012 8.918545 8.913519 9.256430 20 C 7.386589 5.359563 5.275883 4.929713 5.473906 21 C 8.379767 6.405366 6.522723 6.142182 6.763158 22 C 9.259315 7.483812 7.588287 7.339738 7.878722 23 C 9.257274 7.670902 7.619830 7.537241 7.927625 24 C 8.368476 6.824733 6.587692 6.593359 6.867903 25 C 7.390789 5.626468 5.332561 5.231808 5.558167 26 C 3.299842 2.514513 1.523586 2.534754 2.994815 27 C 3.724551 3.582690 2.532715 3.619721 3.661286 28 C 4.385768 4.722856 3.806966 4.766733 4.653831 29 C 4.687431 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585858 4.860542 5.904539 34 H 4.398166 2.662017 1.921868 2.469772 3.061719 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125483 5.740510 5.870850 4.948534 5.668840 37 H 8.625438 6.561862 6.816757 6.309106 7.040282 38 H 10.098944 8.346808 8.551133 8.270989 8.856982 39 H 8.615710 7.279913 6.927897 7.069101 7.210621 40 H 6.837799 5.136438 4.613951 4.607234 4.787272 41 H 4.019440 3.824102 2.724671 3.859931 3.813250 42 H 5.519604 6.130019 5.434767 6.172652 6.057066 43 H 4.996349 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810000 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069167 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715869 1.402410 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280739 6.755625 27 C 4.868213 7.229870 6.544557 10.511701 7.359633 28 C 6.122551 8.522672 7.897233 11.845927 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869204 8.214725 7.958901 12.719311 9.088072 31 C 4.527934 6.853056 6.606900 11.479758 7.760382 32 H 6.768703 7.947573 7.061828 8.905564 7.158332 33 H 5.721196 7.616149 7.214117 11.288154 8.079308 34 H 2.422901 4.170343 3.155135 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737532 2.728299 4.581524 2.162659 38 H 6.862919 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407309 40 H 3.779867 4.033610 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264540 9.746004 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776846 8.662129 13.614710 9.866077 44 H 3.376578 5.133017 5.001292 9.872368 6.121694 45 H 2.554309 3.921055 3.532125 8.118772 4.475664 46 H 2.763849 4.791630 4.182425 8.565466 5.078069 47 H 2.689320 4.480378 4.393034 9.430285 5.579061 48 H 3.434345 5.703684 5.399192 10.233746 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029845 9.069991 9.021704 7.912357 6.702395 27 C 8.693031 9.599566 9.351460 8.128496 7.044658 28 C 10.075788 10.982459 10.709934 9.465132 8.405904 29 C 10.838899 11.845219 11.698924 10.508768 9.368186 30 C 10.323006 11.429359 11.445988 10.350502 9.120793 31 C 8.969684 10.099955 10.178106 9.135056 7.873467 32 H 7.941610 8.390490 8.112808 7.341093 6.832635 33 H 9.098829 10.063516 10.119936 9.215107 8.157227 34 H 5.100702 5.995090 5.839871 4.722002 3.527770 35 H 6.800800 8.069977 8.397398 7.540826 6.166305 36 H 2.928279 4.248910 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243788 9.035669 8.656317 7.381284 6.398774 42 H 11.916180 12.911445 12.736226 11.525488 10.406911 43 H 11.054670 12.213225 12.312801 11.263156 10.000807 44 H 7.088508 8.245598 8.554957 7.776874 6.541034 45 H 5.419297 6.517935 6.812215 6.091262 4.901680 46 H 6.433150 7.420164 7.299486 6.144455 4.914600 47 H 6.774081 7.930465 8.086529 7.124207 5.812736 48 H 7.825949 8.928225 8.927638 7.816059 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616414 5.599618 6.417004 7.180003 7.193850 33 H 3.148715 3.672848 4.081457 4.071340 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335374 9.139807 10.509612 11.159116 10.518766 38 H 10.049410 10.624561 12.009669 12.843057 12.381089 39 H 8.133793 8.164811 9.447030 10.583120 10.566925 40 H 5.881158 6.106801 7.445573 8.456909 8.301532 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651434 4.732408 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923730 4.232047 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461389 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027108 4.973615 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850981 8.752869 8.539058 5.212961 5.205185 37 H 9.142004 8.404808 9.278348 5.630756 6.814905 38 H 11.035612 9.150797 10.906225 7.019726 8.938901 39 H 9.429002 7.387218 9.488362 5.010025 8.078559 40 H 7.113638 6.460510 7.566538 2.739820 5.624306 41 H 3.368901 5.262049 4.237066 3.170741 4.520414 42 H 3.389606 7.959816 4.838310 6.929723 6.060564 43 H 2.135761 7.983202 4.096214 6.552579 4.572748 44 H 2.806689 5.154059 2.676416 3.641912 2.556704 45 H 4.104507 4.599346 3.786180 2.555166 3.024890 46 H 4.246020 7.406214 6.245696 2.639172 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062407 7.870328 5.725512 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305422 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301679 4.959124 4.305556 0.000000 40 H 4.763512 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801419 10.082431 7.315669 5.415779 42 H 11.087560 12.242242 13.914590 11.558312 9.475472 43 H 9.723633 11.167249 13.133733 11.531787 9.223269 44 H 6.023662 7.103568 9.054921 8.290267 6.096530 45 H 4.826179 5.525970 7.338616 6.660593 4.587199 46 H 5.803036 6.868182 8.444832 6.372283 4.036951 47 H 5.371087 6.958207 8.858609 7.544195 5.157712 48 H 6.700421 8.105697 9.917319 8.081533 5.697119 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490510 6.393070 6.056208 4.762102 4.404145 47 H 4.891495 6.870120 5.981904 4.903612 4.822736 48 H 3.550662 5.128922 4.541798 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561598789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000023 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1522. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2813 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2430 610. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000059 0.000000611 0.000000287 2 9 0.000000335 0.000001081 0.000000655 3 9 -0.000000330 0.000000455 -0.000000069 4 8 -0.000000089 -0.000000025 -0.000000030 5 7 0.000000567 -0.000000224 0.000000558 6 7 0.000000652 -0.000000523 0.000000112 7 7 0.000001150 -0.000000449 0.000000616 8 7 -0.000000134 0.000000028 -0.000000197 9 7 -0.000000452 -0.000002065 -0.000001137 10 6 0.000000868 -0.000000626 0.000000303 11 6 0.000000787 -0.000000184 0.000000497 12 6 0.000000470 0.000000251 0.000000379 13 6 -0.000000007 0.000000368 0.000000134 14 6 -0.000000166 0.000000633 0.000000141 15 6 -0.000000589 0.000000829 -0.000000067 16 6 -0.000000218 0.000000380 0.000000085 17 6 -0.000000121 0.000000173 0.000000055 18 6 -0.000000187 -0.000000066 -0.000000162 19 6 -0.000000393 -0.000001717 -0.000000969 20 6 -0.000000196 -0.000000544 -0.000000359 21 6 -0.000000102 -0.000000715 -0.000000294 22 6 -0.000000200 -0.000001109 -0.000000535 23 6 -0.000000283 -0.000001361 -0.000000745 24 6 -0.000000420 -0.000001145 -0.000000754 25 6 -0.000000402 -0.000000721 -0.000000616 26 6 0.000000009 0.000000561 0.000000206 27 6 -0.000000172 0.000000407 0.000000072 28 6 -0.000000207 0.000000639 0.000000106 29 6 -0.000000033 0.000000964 0.000000359 30 6 0.000000122 0.000001128 0.000000568 31 6 0.000000152 0.000000923 0.000000466 32 1 0.000000913 -0.000001064 0.000000224 33 1 0.000000822 0.000000259 0.000000635 34 1 -0.000000117 -0.000000146 -0.000000164 35 1 -0.000000011 0.000000892 0.000000343 36 1 -0.000000021 0.000000174 0.000000026 37 1 0.000000074 -0.000000578 -0.000000181 38 1 -0.000000061 -0.000001260 -0.000000532 39 1 -0.000000584 -0.000001302 -0.000000948 40 1 -0.000000471 -0.000000594 -0.000000577 41 1 -0.000000278 0.000000129 -0.000000136 42 1 -0.000000069 0.000001136 0.000000399 43 1 0.000000242 0.000001416 0.000000726 44 1 0.000000596 0.000000438 0.000000616 45 1 0.000000491 0.000000017 0.000000316 46 1 -0.000000702 0.000000539 -0.000000279 47 1 -0.000000696 0.000001004 -0.000000098 48 1 -0.000000596 0.000000987 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000604 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 0.000000030 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= -3.59D-11 DEPred=-1.08D-11 R= 3.31D+00 Trust test= 3.31D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.45228882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.14150 D30 0.92799 -0.00000 0.00000 -0.00001 -0.00001 0.92798 D31 3.04409 -0.00000 0.00000 -0.00001 -0.00001 3.04409 D32 -1.12550 -0.00000 0.00000 -0.00001 -0.00001 -1.12551 D33 3.05624 -0.00000 0.00000 -0.00000 -0.00000 3.05624 D34 -1.11084 -0.00000 0.00000 -0.00000 -0.00000 -1.11084 D35 1.00276 -0.00000 0.00000 -0.00000 -0.00000 1.00275 D36 -1.13863 -0.00000 0.00000 -0.00000 -0.00000 -1.13863 D37 0.97748 0.00000 0.00000 -0.00000 -0.00000 0.97747 D38 3.09107 -0.00000 0.00000 -0.00000 -0.00000 3.09107 D39 -1.05447 0.00000 0.00000 -0.00000 -0.00000 -1.05447 D40 1.07383 -0.00000 0.00000 -0.00000 -0.00000 1.07383 D41 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D42 3.11843 0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03645 -0.00000 0.00000 -0.00000 -0.00000 -1.03646 D44 1.02793 0.00000 0.00000 -0.00000 -0.00000 1.02793 D45 1.01223 -0.00000 0.00000 -0.00000 -0.00000 1.01223 D46 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D47 -1.07826 0.00000 0.00000 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0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 -0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000018 0.000004 NO Predicted change in Energy=-5.788645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976747 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387429 9.359496 -0.035677 4 8 0 1.081005 8.426308 4.480074 5 7 0 1.111724 11.204390 5.090344 6 7 0 2.122924 10.931869 5.939927 7 7 0 2.690453 12.624069 4.552354 8 7 0 -0.489790 7.380853 6.490492 9 7 0 3.765626 4.212197 11.970148 10 6 0 3.042705 11.807986 5.577977 11 6 0 1.467080 12.210267 4.272044 12 6 0 -0.110322 10.433977 5.116346 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342996 4.379187 15 6 0 -1.366356 7.119123 3.456260 16 6 0 -1.476127 7.894301 5.808611 17 6 0 -2.183975 7.277369 8.050631 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980446 4.692245 11.259922 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115424 6.360066 10.059235 22 6 0 0.815442 5.786393 10.908631 23 6 0 2.015159 5.281932 10.387160 24 6 0 2.268670 5.359999 9.011460 25 6 0 1.328012 5.933036 8.170799 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300298 9.719485 0.666063 29 6 0 0.336646 10.505357 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894627 10.438576 2.108513 32 1 0 4.000353 11.863011 6.078380 33 1 0 0.811866 12.606935 3.508984 34 1 0 0.897431 7.979331 5.329612 35 1 0 -2.211485 8.977558 4.142632 36 1 0 -2.733967 7.070043 8.957437 37 1 0 -1.029321 6.766676 10.479628 38 1 0 0.623700 5.733825 11.974870 39 1 0 3.197036 4.969375 8.608660 40 1 0 1.518849 5.987151 7.104865 41 1 0 1.958416 8.674983 2.423760 42 1 0 0.460284 10.822966 -0.974649 43 1 0 -1.568519 11.481843 0.371003 44 1 0 -0.941628 11.084356 4.839493 45 1 0 -0.251109 10.109709 6.148896 46 1 0 -0.485595 6.498871 3.638246 47 1 0 -2.260931 6.517509 3.635833 48 1 0 -1.365845 7.427491 2.407927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441521 3.878648 5.595279 2.844487 0.000000 6 N 5.931753 5.179142 6.184672 3.081331 1.348549 7 N 7.626902 5.318743 5.639085 4.496303 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375465 9 N 9.342771 12.683327 13.135218 9.003729 10.161971 10 C 7.212074 5.837244 6.159350 4.060714 2.081057 11 C 6.590541 4.011700 5.246941 3.809287 1.344500 12 C 4.083915 3.009920 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712534 3.806121 5.594979 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972830 5.920002 18 C 2.540625 6.346889 8.769922 4.068077 5.337962 19 C 8.183119 11.567532 12.236235 7.969783 9.163179 20 C 3.979654 7.629976 9.466835 4.744394 6.048684 21 C 4.695207 8.722017 10.824421 6.068594 7.047215 22 C 6.069208 9.946459 11.619642 6.954569 7.955812 23 C 6.759193 10.210620 11.198242 6.756730 7.996747 24 C 6.292591 9.301277 9.892459 5.598773 7.132361 25 C 4.977817 7.982371 8.955961 4.460815 6.109268 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142839 30 C 6.922662 2.342237 3.607737 4.796067 4.704448 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999576 6.912355 6.800794 4.784150 3.123167 33 H 6.771566 3.403986 5.058940 4.300359 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241014 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036575 6.843725 37 H 4.419059 8.734806 11.356431 6.572861 7.302175 38 H 6.765842 10.809754 12.669233 7.976877 8.806926 39 H 7.118193 9.739806 9.728987 5.785603 7.456707 40 H 4.922037 7.360976 7.944462 3.609809 5.607461 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111792 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146611 2.310725 6.150206 3.359381 2.072098 45 H 3.494413 3.840666 6.765622 2.719068 2.043568 46 H 4.204344 4.648683 5.471303 2.622581 5.177058 47 H 3.462160 4.386394 6.569941 3.940152 5.954600 48 H 4.608852 3.467868 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442872 6.431302 0.000000 9 N 9.176929 11.266733 7.627291 0.000000 10 C 1.320828 1.357194 5.736786 9.953818 0.000000 11 C 2.201424 1.321532 5.663399 11.336368 2.085638 12 C 2.431783 3.599852 3.369546 10.035344 3.470243 13 C 3.293510 4.409254 2.965303 10.001552 4.286434 14 C 4.606504 5.891238 2.475556 10.044204 5.724075 15 C 5.734170 6.925572 3.169138 10.357304 6.776941 16 C 4.711393 6.427229 1.304397 8.888105 5.982471 17 C 6.029910 8.036491 2.305430 7.756008 7.345658 18 C 5.242468 7.366262 1.377543 6.858406 6.548451 19 C 8.244428 10.391795 6.482176 1.162487 9.106160 20 C 5.631018 7.867923 2.461142 5.389728 6.855022 21 C 6.548304 8.799797 3.730694 4.829853 7.728861 22 C 7.271413 9.522171 4.875027 3.508347 8.344828 23 C 7.191055 9.402551 5.085691 2.591201 8.171504 24 C 6.364062 8.533947 4.248321 3.508869 7.346052 25 C 5.531456 7.727827 2.867753 4.830974 6.646648 26 C 4.017569 4.363368 4.421439 11.335006 4.647099 27 C 4.389684 4.473324 5.177428 11.500557 4.769591 28 C 5.473594 5.047018 6.526683 12.813681 5.614687 29 C 6.165272 5.500886 7.201883 13.904808 6.287133 30 C 5.906978 5.407485 6.683473 13.777981 6.194172 31 C 4.901907 4.858142 5.358667 12.559363 5.423564 32 H 2.100222 2.150303 6.357748 9.659347 1.081906 33 H 3.230202 2.148954 6.155943 12.279561 3.145742 34 H 3.254504 5.039112 1.905309 8.155646 4.395735 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899888 8.926158 3.349440 7.712874 8.199926 37 H 6.920575 9.125697 4.072040 5.633696 8.125416 38 H 8.104805 10.336376 5.833606 3.491000 9.146981 39 H 6.620211 8.677822 4.888205 3.492308 7.481675 40 H 5.115879 7.206709 2.520811 5.645303 6.207708 41 H 4.181391 4.545555 4.920041 10.691867 4.576077 42 H 7.112496 6.226185 8.275211 14.906218 7.111685 43 H 6.703890 6.076776 7.445128 14.691529 6.962925 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208789 3.749573 46 H 5.635032 6.959952 2.985502 9.629245 6.663195 47 H 6.634275 7.914941 3.468629 10.540145 7.738839 48 H 6.076776 6.932283 4.175762 11.318401 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207038 4.782702 4.811568 3.912245 4.669239 18 C 6.669695 4.379745 4.263792 3.667443 4.342919 19 C 10.375036 8.959010 8.918543 8.913519 9.256434 20 C 7.386583 5.359565 5.275883 4.929714 5.473907 21 C 8.379782 6.405383 6.522732 6.142185 6.763156 22 C 9.259324 7.483825 7.588294 7.339741 7.878721 23 C 9.257260 7.670900 7.619828 7.537242 7.927628 24 C 8.368440 6.824717 6.587682 6.593357 6.867909 25 C 7.390755 5.626451 5.332549 5.231806 5.558174 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582690 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351270 4.392920 3.848364 4.420314 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855834 3.585850 4.860541 5.904532 34 H 4.398155 2.662017 1.921868 2.469773 3.061721 35 H 4.898876 2.735719 2.167480 1.093485 2.153864 36 H 8.125491 5.740517 5.870852 4.948534 5.668837 37 H 8.625474 6.561893 6.816775 6.309112 7.040277 38 H 10.098966 8.346829 8.551145 8.270993 8.856980 39 H 8.615655 7.279887 6.927880 7.069098 7.210630 40 H 6.837742 5.136406 4.613929 4.607229 4.787284 41 H 4.019427 3.824103 2.724671 3.859930 3.813248 42 H 5.519604 6.130019 5.434766 6.172652 6.057063 43 H 4.996356 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299558 1.091388 2.176342 2.732618 4.175843 46 H 6.069159 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511145 2.170116 1.092910 48 H 5.863049 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280737 6.755625 27 C 4.868212 7.229870 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214728 7.958902 12.719308 9.088072 31 C 4.527935 6.853059 6.606901 11.479756 7.760382 32 H 6.768697 7.947565 7.061815 8.905530 7.158314 33 H 5.721198 7.616160 7.214119 11.288139 8.079305 34 H 2.422901 4.170343 3.155135 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779865 4.033615 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776849 8.662130 13.614708 9.866077 44 H 3.376585 5.133028 5.001300 9.872368 6.121700 45 H 2.554309 3.921061 3.532129 8.118772 4.475667 46 H 2.763849 4.791628 4.182426 8.565470 5.078071 47 H 2.689319 4.480374 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233750 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029854 9.069998 9.021703 7.912347 6.702384 27 C 8.693038 9.599572 9.351457 8.128484 7.044646 28 C 10.075795 10.982464 10.709931 9.465121 8.405893 29 C 10.838907 11.845225 11.698922 10.508758 9.368176 30 C 10.323015 11.429366 11.445986 10.350492 9.120784 31 C 8.969693 10.099962 10.178105 9.135046 7.873457 32 H 7.941614 8.390487 8.112779 7.341038 6.832585 33 H 9.098848 10.063527 10.119925 9.215074 8.157196 34 H 5.100709 5.995095 5.839869 4.721991 3.527757 35 H 6.800804 8.069980 8.397398 7.540823 6.166302 36 H 2.928275 4.248908 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243794 9.035673 8.656313 7.381272 6.398761 42 H 11.916187 12.911451 12.736224 11.525478 10.406901 43 H 11.054679 12.213232 12.312800 11.263147 10.000798 44 H 7.088529 8.245614 8.554959 7.776862 6.541021 45 H 5.419317 6.517951 6.812216 6.091248 4.901664 46 H 6.433148 7.420164 7.299490 6.144464 4.914609 47 H 6.774074 7.930460 8.086532 7.124218 5.812748 48 H 7.825949 8.928225 8.927641 7.816065 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616423 5.599630 6.417022 7.180021 7.193865 33 H 3.148703 3.672828 4.081437 4.071326 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294806 8.306130 9.593837 10.024558 9.210675 37 H 8.335391 9.139822 10.509627 11.159132 10.518783 38 H 10.049421 10.624570 12.009679 12.843067 12.381101 39 H 8.133776 8.164792 9.447011 10.583102 10.566908 40 H 5.881137 6.106779 7.445553 8.456890 8.301514 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991592 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321364 3.651430 4.732404 5.437925 5.220939 47 H 4.003988 4.723032 5.635117 5.956178 5.402027 48 H 2.662833 3.187475 3.923729 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461400 0.000000 33 H 3.094385 4.161930 0.000000 34 H 4.431121 5.027101 4.973603 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850983 8.752861 8.539071 5.212962 5.205184 37 H 9.142021 8.404834 9.278387 5.630770 6.814912 38 H 11.035624 9.150809 10.906249 7.019735 8.938905 39 H 9.428986 7.387141 9.488312 5.010008 8.078554 40 H 7.113620 6.460438 7.566487 2.739793 5.624300 41 H 3.368901 5.262060 4.237043 3.170741 4.520414 42 H 3.389606 7.959836 4.838297 6.929723 6.060565 43 H 2.135761 7.983218 4.096216 6.552580 4.572749 44 H 2.806687 5.154058 2.676423 3.641914 2.556706 45 H 4.104505 4.599344 3.786183 2.555168 3.024886 46 H 4.246018 7.406212 6.245683 2.639175 3.062187 47 H 4.424280 8.587438 6.821970 3.870538 2.512196 48 H 3.062405 7.870333 5.725503 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305410 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301686 4.959123 4.305556 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801433 10.082440 7.315648 5.415756 42 H 11.087560 12.242257 13.914600 11.558294 9.475453 43 H 9.723636 11.167266 13.133745 11.531771 9.223252 44 H 6.023674 7.103603 9.054945 8.290245 6.096503 45 H 4.826185 5.526004 7.338639 6.660569 4.587168 46 H 5.803034 6.868177 8.444829 6.372295 4.036967 47 H 5.371082 6.958194 8.858600 7.544212 5.157732 48 H 6.700418 8.105694 9.917318 8.081541 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762104 4.404146 47 H 4.891493 6.870118 5.981903 4.903616 4.822735 48 H 3.550661 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563845973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000015 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3425 1979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2750. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3128 1504. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 0.000000644 0.000000216 2 9 0.000000303 0.000001085 0.000000657 3 9 -0.000000362 0.000000471 -0.000000052 4 8 -0.000000147 -0.000000006 -0.000000138 5 7 0.000000696 -0.000000091 0.000000310 6 7 0.000000701 -0.000000596 0.000000364 7 7 0.000000855 -0.000000484 0.000000488 8 7 -0.000000216 0.000000022 -0.000000058 9 7 -0.000000482 -0.000002043 -0.000001167 10 6 0.000000862 -0.000000725 0.000000260 11 6 0.000000867 0.000000033 0.000000563 12 6 0.000000449 0.000000129 0.000000395 13 6 0.000000079 0.000000295 0.000000182 14 6 -0.000000155 0.000000622 0.000000139 15 6 -0.000000559 0.000000787 -0.000000090 16 6 -0.000000073 0.000000431 0.000000056 17 6 -0.000000002 0.000000192 0.000000022 18 6 -0.000000125 -0.000000147 -0.000000128 19 6 -0.000000188 -0.000001871 -0.000000777 20 6 -0.000000209 -0.000000522 -0.000000335 21 6 -0.000000090 -0.000000692 -0.000000444 22 6 -0.000000247 -0.000001043 -0.000000506 23 6 -0.000000425 -0.000001270 -0.000000822 24 6 -0.000000461 -0.000001136 -0.000000938 25 6 -0.000000445 -0.000000743 -0.000000550 26 6 0.000000012 0.000000566 0.000000242 27 6 -0.000000149 0.000000414 0.000000034 28 6 -0.000000171 0.000000609 0.000000121 29 6 -0.000000049 0.000000986 0.000000364 30 6 0.000000135 0.000001135 0.000000516 31 6 0.000000154 0.000000926 0.000000475 32 1 0.000000927 -0.000001069 0.000000232 33 1 0.000000865 0.000000214 0.000000728 34 1 -0.000000190 -0.000000101 -0.000000155 35 1 -0.000000021 0.000000901 0.000000346 36 1 -0.000000008 0.000000155 0.000000060 37 1 0.000000078 -0.000000535 -0.000000172 38 1 -0.000000025 -0.000001245 -0.000000505 39 1 -0.000000583 -0.000001348 -0.000000925 40 1 -0.000000498 -0.000000631 -0.000000570 41 1 -0.000000271 0.000000131 -0.000000139 42 1 -0.000000065 0.000001131 0.000000406 43 1 0.000000240 0.000001412 0.000000735 44 1 0.000000604 0.000000442 0.000000581 45 1 0.000000475 0.000000033 0.000000375 46 1 -0.000000715 0.000000543 -0.000000285 47 1 -0.000000712 0.000001000 -0.000000096 48 1 -0.000000598 0.000000994 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000042 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= -1.64D-11 DEPred=-5.79D-12 R= 2.83D+00 Trust test= 2.83D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.71173771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07520 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00242 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.619749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976749 6.695596 2 9 0 -1.994332 10.815294 2.800160 3 9 0 2.387442 9.359513 -0.035670 4 8 0 1.081010 8.426307 4.480075 5 7 0 1.111714 11.204395 5.090345 6 7 0 2.122925 10.931873 5.939914 7 7 0 2.690422 12.624098 4.552358 8 7 0 -0.489787 7.380845 6.490489 9 7 0 3.765616 4.212179 11.970149 10 6 0 3.042693 11.808004 5.577966 11 6 0 1.467051 12.210288 4.272055 12 6 0 -0.110326 10.433971 5.116349 13 6 0 -0.055211 9.193688 4.184461 14 6 0 -1.352945 8.342988 4.379183 15 6 0 -1.366343 7.119115 3.456256 16 6 0 -1.476123 7.894294 5.808607 17 6 0 -2.183971 7.277374 8.050631 18 6 0 -0.864728 7.031732 7.769225 19 6 0 2.980439 4.692231 11.259922 20 6 0 0.122833 6.437033 8.679356 21 6 0 -0.115401 6.360113 10.059241 22 6 0 0.815462 5.786436 10.908638 23 6 0 2.015154 5.281922 10.387160 24 6 0 2.268644 5.359941 9.011453 25 6 0 1.327989 5.932983 8.170792 26 6 0 0.069230 9.646552 2.735067 27 6 0 1.185631 9.289131 1.978595 28 6 0 1.300308 9.719496 0.666068 29 6 0 0.336654 10.505365 0.054536 30 6 0 -0.781838 10.868903 0.796899 31 6 0 -0.894625 10.438573 2.108514 32 1 0 4.000346 11.863031 6.078360 33 1 0 0.811824 12.606960 3.509008 34 1 0 0.897435 7.979327 5.329611 35 1 0 -2.211481 8.977547 4.142625 36 1 0 -2.733961 7.070050 8.957438 37 1 0 -1.029277 6.766766 10.479636 38 1 0 0.623738 5.733908 11.974882 39 1 0 3.196991 4.969275 8.608649 40 1 0 1.518809 5.987061 7.104853 41 1 0 1.958426 8.674993 2.423763 42 1 0 0.460293 10.822976 -0.974644 43 1 0 -1.568516 11.481841 0.371004 44 1 0 -0.941637 11.084344 4.839498 45 1 0 -0.251107 10.109701 6.148898 46 1 0 -0.485582 6.498864 3.638246 47 1 0 -2.260918 6.517498 3.635826 48 1 0 -1.365829 7.427482 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916603 0.000000 3 F 8.710066 5.418595 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441511 3.878643 5.595274 2.844493 0.000000 6 N 5.931753 5.179137 6.184649 3.081327 1.348549 7 N 7.626890 5.318731 5.639088 4.496319 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375471 9 N 9.342770 12.683329 13.135223 9.003733 10.161987 10 C 7.212071 5.837235 6.159332 4.060720 2.081057 11 C 6.590525 4.011690 5.246955 3.809306 1.344500 12 C 4.083903 3.009921 5.825513 2.419678 1.444856 13 C 4.031215 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712541 3.806123 5.594983 2.957447 5.049805 16 C 1.734592 4.225107 7.157484 2.930352 4.262578 17 C 1.713029 6.334058 9.519526 4.972828 5.919994 18 C 2.540625 6.346885 8.769923 4.068076 5.337962 19 C 8.183118 11.567533 12.236240 7.969786 9.163193 20 C 3.979654 7.629974 9.466837 4.744394 6.048688 21 C 4.695208 8.722000 10.824409 6.068579 7.047184 22 C 6.069209 9.946445 11.619633 6.954557 7.955789 23 C 6.759192 10.210619 11.198246 6.756733 7.996758 24 C 6.292588 9.301291 9.892478 5.598792 7.132406 25 C 4.977814 7.982385 8.955979 4.460836 6.109314 26 C 5.260945 2.372442 3.624015 2.357488 3.010146 27 C 6.418413 3.621645 2.346607 2.648171 3.654680 28 C 7.588211 4.075509 1.343088 4.033246 4.670623 29 C 7.835508 3.614969 2.350925 4.945901 5.142833 30 C 6.922658 2.342237 3.607737 4.796067 4.704442 31 C 5.602346 1.352646 4.066184 3.684650 3.674669 32 H 7.999577 6.912345 6.800766 4.784152 3.123166 33 H 6.771544 3.403976 5.058975 4.300382 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241022 35 H 2.843640 2.286194 6.225283 3.355329 4.111040 36 H 2.447689 7.244720 10.599358 6.036573 6.843715 37 H 4.419061 8.734773 11.356406 6.572832 7.302113 38 H 6.765843 10.809732 12.669215 7.976857 8.806884 39 H 7.118189 9.739831 9.729018 5.785635 7.456779 40 H 4.922032 7.361004 7.944496 3.609855 5.607543 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869205 4.502709 2.595631 5.990264 6.111785 43 H 7.364435 2.554682 4.507690 5.765478 5.434407 44 H 4.146591 2.310726 6.150209 3.359381 2.072097 45 H 3.494403 3.840670 6.765619 2.719066 2.043569 46 H 4.204350 4.648686 5.471310 2.622579 5.177061 47 H 3.462171 4.386394 6.569945 3.940150 5.954601 48 H 4.608859 3.467871 4.877595 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442882 6.431314 0.000000 9 N 9.176952 11.266767 7.627291 0.000000 10 C 1.320828 1.357194 5.736799 9.953852 0.000000 11 C 2.201424 1.321532 5.663407 11.336392 2.085638 12 C 2.431784 3.599852 3.369545 10.035347 3.470243 13 C 3.293505 4.409259 2.965304 10.001554 4.286434 14 C 4.606504 5.891241 2.475556 10.044203 5.724077 15 C 5.734167 6.925578 3.169136 10.357299 6.776942 16 C 4.711398 6.427232 1.304397 8.888105 5.982476 17 C 6.029912 8.036484 2.305430 7.756006 7.345659 18 C 5.242475 7.366266 1.377543 6.858406 6.548460 19 C 8.244450 10.391826 6.482176 1.162487 9.106192 20 C 5.631029 7.867935 2.461142 5.389728 6.855037 21 C 6.548278 8.799768 3.730690 4.829853 7.728836 22 C 7.271395 9.522152 4.875023 3.508347 8.344813 23 C 7.191074 9.402576 5.085690 2.591201 8.171531 24 C 6.364119 8.534015 4.248324 3.508870 7.346122 25 C 5.531514 7.727892 2.867757 4.830974 6.646716 26 C 4.017557 4.363368 4.421440 11.335009 4.647089 27 C 4.389667 4.473328 5.177429 11.500562 4.769578 28 C 5.473574 5.047018 6.526685 12.813685 5.614670 29 C 6.165254 5.500879 7.201883 13.904812 6.287114 30 C 5.906964 5.407474 6.683474 13.777984 6.194155 31 C 4.901896 4.858133 5.358666 12.559366 5.423552 32 H 2.100222 2.150303 6.357763 9.659390 1.081906 33 H 3.230202 2.148954 6.155948 12.279582 3.145742 34 H 3.254508 5.039129 1.905310 8.155649 4.395745 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899889 8.926148 3.349440 7.712870 8.199925 37 H 6.920518 9.125630 4.072031 5.633698 8.125355 38 H 8.104766 10.336332 5.833601 3.491000 9.146940 39 H 6.620297 8.677927 4.888210 3.492308 7.481782 40 H 5.115975 7.206814 2.520820 5.645304 6.207817 41 H 4.181373 4.545566 4.920043 10.691872 4.576067 42 H 7.112476 6.226177 8.275212 14.906222 7.111665 43 H 6.703876 6.076761 7.445128 14.691532 6.962908 44 H 3.259709 3.955394 4.079932 10.964993 4.116297 45 H 2.521045 4.186136 2.760491 9.208789 3.749576 46 H 5.635029 6.959964 2.985498 9.629238 6.663198 47 H 6.634275 7.914946 3.468627 10.540140 7.738840 48 H 6.076769 6.932287 4.175760 11.318395 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380063 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883340 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965566 2.518981 1.503247 2.479215 17 C 7.207026 4.782690 4.811564 3.912246 4.669244 18 C 6.669694 4.379738 4.263790 3.667442 4.342920 19 C 10.375057 8.959012 8.918545 8.913519 9.256429 20 C 7.386588 5.359561 5.275882 4.929713 5.473906 21 C 8.379750 6.405351 6.522715 6.142179 6.763161 22 C 9.259301 7.483801 7.588280 7.339736 7.878724 23 C 9.257276 7.670900 7.619829 7.537241 7.927624 24 C 8.368494 6.824743 6.587699 6.593361 6.867899 25 C 7.390808 5.626479 5.332568 5.231809 5.558163 26 C 3.299845 2.514513 1.523586 2.534755 2.994816 27 C 3.724556 3.582690 2.532715 3.619721 3.661288 28 C 4.385772 4.722856 3.806966 4.766734 4.653833 29 C 4.687433 5.082012 4.350900 5.121835 5.092994 30 C 4.351267 4.392920 3.848365 4.420314 4.634085 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211505 6.628396 7.627681 33 H 1.081162 2.855833 3.585862 4.860544 5.904544 34 H 4.398171 2.662018 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125475 5.740505 5.870848 4.948534 5.668843 37 H 8.625406 6.561838 6.816743 6.309102 7.040286 38 H 10.098921 8.346791 8.551123 8.270986 8.856986 39 H 8.615741 7.279931 6.927909 7.069104 7.210615 40 H 6.837834 5.136461 4.613966 4.607237 4.787264 41 H 4.019446 3.824102 2.724671 3.859931 3.813251 42 H 5.519606 6.130019 5.434766 6.172653 6.057068 43 H 4.996349 5.073721 4.697679 5.095524 5.347246 44 H 2.718734 1.091196 2.188470 2.810000 4.220992 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069172 4.220269 2.783100 2.168432 1.092506 47 H 6.834500 4.706990 3.511145 2.170116 1.092910 48 H 5.863056 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025700 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942217 3.762451 2.451143 2.423824 25 C 4.158089 3.762405 2.485259 3.716555 1.401822 26 C 3.860722 6.240604 5.749114 10.280740 6.755624 27 C 4.868213 7.229869 6.544556 10.511701 7.359633 28 C 6.122551 8.522671 7.897233 11.845927 8.739210 29 C 6.573673 8.983931 8.545517 12.897395 9.538583 30 C 5.869204 8.214724 7.958900 12.719311 9.088071 31 C 4.527934 6.853054 6.606899 11.479758 7.760381 32 H 6.768704 7.947571 7.061828 8.905570 7.158334 33 H 5.721195 7.616142 7.214114 11.288157 8.079307 34 H 2.422901 4.170342 3.155134 7.093131 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825920 2.737536 2.728299 4.581525 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183362 5.881620 4.632053 2.674491 3.407310 40 H 3.779869 4.033606 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264540 9.746005 6.892771 42 H 7.638022 10.050822 9.622082 13.914805 10.608963 43 H 6.515102 8.776844 8.662128 13.614710 9.866076 44 H 3.376576 5.133010 5.001288 9.872367 6.121691 45 H 2.554308 3.921049 3.532121 8.118771 4.475660 46 H 2.763849 4.791632 4.182426 8.565464 5.078068 47 H 2.689321 4.480383 4.393036 9.430284 5.579062 48 H 3.434345 5.703686 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029838 9.069985 9.021704 7.912363 6.702401 27 C 8.693024 9.599561 9.351459 8.128502 7.044665 28 C 10.075782 10.982453 10.709934 9.465138 8.405910 29 C 10.838892 11.845213 11.698924 10.508774 9.368193 30 C 10.322999 11.429353 11.445987 10.350508 9.120799 31 C 8.969676 10.099948 10.178106 9.135061 7.873473 32 H 7.941593 8.390475 8.112813 7.341118 6.832660 33 H 9.098813 10.063502 10.119938 9.215124 8.157244 34 H 5.100695 5.995084 5.839871 4.722008 3.527777 35 H 6.800798 8.069975 8.397398 7.540827 6.166307 36 H 2.928283 4.248912 5.272153 5.287103 4.290824 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243782 9.035663 8.656317 7.381291 6.398781 42 H 11.916173 12.911439 12.736226 11.525494 10.406917 43 H 11.054663 12.213219 12.312800 11.263162 10.000813 44 H 7.088494 8.245585 8.554955 7.776882 6.541043 45 H 5.419281 6.517922 6.812213 6.091271 4.901691 46 H 6.433153 7.420166 7.299484 6.144450 4.914594 47 H 6.774088 7.930470 8.086528 7.124201 5.812729 48 H 7.825951 8.928226 8.927636 7.816056 6.534588 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616410 5.599612 6.416997 7.179997 7.193845 33 H 3.148721 3.672858 4.081467 4.071347 3.593903 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335361 9.139795 10.509600 11.159104 10.518753 38 H 10.049400 10.624551 12.009660 12.843047 12.381079 39 H 8.133804 8.164823 9.447041 10.583131 10.566935 40 H 5.881172 6.106815 7.445587 8.456922 8.301545 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051489 45 H 3.459966 4.486533 5.711442 6.135411 5.431571 46 H 3.321368 3.651436 4.732411 5.437931 5.220945 47 H 4.003990 4.723036 5.635120 5.956182 5.402029 48 H 2.662834 3.187477 3.923732 4.232049 3.844454 31 32 33 34 35 31 C 0.000000 32 H 6.461385 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027110 4.973621 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850979 8.752866 8.539049 5.212960 5.205185 37 H 9.141990 8.404776 9.278317 5.630745 6.814900 38 H 11.035602 9.150771 10.906202 7.019718 8.938898 39 H 9.429013 7.387260 9.488392 5.010036 8.078563 40 H 7.113650 6.460553 7.566570 2.739838 5.624310 41 H 3.368901 5.262044 4.237077 3.170741 4.520415 42 H 3.389606 7.959809 4.838317 6.929723 6.060564 43 H 2.135761 7.983197 4.096216 6.552580 4.572748 44 H 2.806689 5.154059 2.676413 3.641912 2.556703 45 H 4.104507 4.599347 3.786178 2.555166 3.024892 46 H 4.246022 7.406213 6.245702 2.639171 3.062187 47 H 4.424282 8.587440 6.821977 3.870536 2.512196 48 H 3.062409 7.870326 5.725518 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305432 0.000000 38 H 4.707907 2.456627 0.000000 39 H 6.301674 4.959124 4.305557 0.000000 40 H 4.763506 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801408 10.082422 7.315681 5.415795 42 H 11.087559 12.242230 13.914580 11.558323 9.475484 43 H 9.723631 11.167235 13.133723 11.531798 9.223280 44 H 6.023654 7.103543 9.054903 8.290283 6.096549 45 H 4.826172 5.525943 7.338597 6.660610 4.587222 46 H 5.803039 6.868187 8.444835 6.372275 4.036940 47 H 5.371092 6.958219 8.858617 7.544185 5.157697 48 H 6.700424 8.105699 9.917321 8.081528 5.697113 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986482 4.529726 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490512 6.393073 6.056209 4.762102 4.404145 47 H 4.891497 6.870121 5.981905 4.903612 4.822736 48 H 3.550662 5.128924 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561535340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000028 0.000008 -0.000013 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2449 1405. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000070 0.000000617 0.000000270 2 9 0.000000360 0.000001072 0.000000649 3 9 -0.000000330 0.000000450 -0.000000067 4 8 -0.000000091 -0.000000031 -0.000000015 5 7 0.000000635 -0.000000142 0.000000557 6 7 0.000000607 -0.000000543 0.000000085 7 7 0.000001095 -0.000000393 0.000000518 8 7 -0.000000085 -0.000000017 -0.000000116 9 7 -0.000000413 -0.000002091 -0.000001102 10 6 0.000000870 -0.000000680 0.000000385 11 6 0.000000752 -0.000000253 0.000000489 12 6 0.000000489 0.000000271 0.000000375 13 6 0.000000005 0.000000359 0.000000155 14 6 -0.000000162 0.000000610 0.000000129 15 6 -0.000000597 0.000000844 -0.000000067 16 6 -0.000000331 0.000000430 0.000000080 17 6 -0.000000080 0.000000174 0.000000027 18 6 -0.000000153 -0.000000065 -0.000000169 19 6 -0.000000538 -0.000001623 -0.000001099 20 6 -0.000000208 -0.000000527 -0.000000422 21 6 -0.000000071 -0.000000738 -0.000000264 22 6 -0.000000111 -0.000001152 -0.000000547 23 6 -0.000000265 -0.000001368 -0.000000759 24 6 -0.000000430 -0.000001150 -0.000000645 25 6 -0.000000381 -0.000000734 -0.000000577 26 6 0.000000009 0.000000554 0.000000206 27 6 -0.000000160 0.000000397 0.000000069 28 6 -0.000000205 0.000000646 0.000000087 29 6 -0.000000027 0.000000960 0.000000357 30 6 0.000000111 0.000001129 0.000000592 31 6 0.000000106 0.000000945 0.000000457 32 1 0.000000943 -0.000001056 0.000000235 33 1 0.000000864 0.000000249 0.000000665 34 1 -0.000000115 -0.000000141 -0.000000176 35 1 -0.000000009 0.000000899 0.000000341 36 1 -0.000000046 0.000000168 0.000000038 37 1 0.000000049 -0.000000582 -0.000000174 38 1 -0.000000069 -0.000001264 -0.000000557 39 1 -0.000000605 -0.000001282 -0.000000945 40 1 -0.000000462 -0.000000588 -0.000000583 41 1 -0.000000282 0.000000127 -0.000000133 42 1 -0.000000070 0.000001136 0.000000398 43 1 0.000000247 0.000001414 0.000000725 44 1 0.000000585 0.000000433 0.000000628 45 1 0.000000482 0.000000013 0.000000309 46 1 -0.000000695 0.000000538 -0.000000277 47 1 -0.000000693 0.000001004 -0.000000099 48 1 -0.000000596 0.000000984 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000041 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= 2.82D-11 DEPred=-1.62D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.51735508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.503522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976747 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387429 9.359496 -0.035676 4 8 0 1.081005 8.426308 4.480074 5 7 0 1.111724 11.204389 5.090345 6 7 0 2.122923 10.931869 5.939928 7 7 0 2.690453 12.624069 4.552355 8 7 0 -0.489790 7.380852 6.490492 9 7 0 3.765627 4.212198 11.970148 10 6 0 3.042704 11.807986 5.577978 11 6 0 1.467080 12.210266 4.272044 12 6 0 -0.110323 10.433977 5.116347 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342995 4.379186 15 6 0 -1.366355 7.119123 3.456260 16 6 0 -1.476127 7.894301 5.808610 17 6 0 -2.183975 7.277369 8.050631 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980446 4.692245 11.259922 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115423 6.360068 10.059235 22 6 0 0.815443 5.786396 10.908632 23 6 0 2.015159 5.281932 10.387160 24 6 0 2.268669 5.359996 9.011459 25 6 0 1.328011 5.933034 8.170799 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300298 9.719486 0.666063 29 6 0 0.336646 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000352 11.863011 6.078382 33 1 0 0.811866 12.606934 3.508984 34 1 0 0.897431 7.979331 5.329611 35 1 0 -2.211485 8.977557 4.142631 36 1 0 -2.733967 7.070043 8.957436 37 1 0 -1.029319 6.766681 10.479628 38 1 0 0.623702 5.733830 11.974871 39 1 0 3.197034 4.969370 8.608659 40 1 0 1.518847 5.987147 7.104864 41 1 0 1.958416 8.674983 2.423759 42 1 0 0.460284 10.822967 -0.974649 43 1 0 -1.568519 11.481844 0.371003 44 1 0 -0.941629 11.084355 4.839493 45 1 0 -0.251109 10.109709 6.148896 46 1 0 -0.485595 6.498870 3.638246 47 1 0 -2.260930 6.517508 3.635833 48 1 0 -1.365844 7.427490 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441520 3.878649 5.595279 2.844487 0.000000 6 N 5.931752 5.179142 6.184672 3.081331 1.348549 7 N 7.626901 5.318743 5.639086 4.496302 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375465 9 N 9.342771 12.683327 13.135218 9.003729 10.161970 10 C 7.212073 5.837245 6.159351 4.060714 2.081057 11 C 6.590540 4.011700 5.246941 3.809287 1.344500 12 C 4.083915 3.009919 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712534 3.806122 5.594979 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972830 5.920001 18 C 2.540625 6.346889 8.769922 4.068077 5.337962 19 C 8.183119 11.567532 12.236235 7.969783 9.163178 20 C 3.979654 7.629976 9.466835 4.744394 6.048684 21 C 4.695207 8.722016 10.824420 6.068593 7.047213 22 C 6.069208 9.946458 11.619641 6.954568 7.955809 23 C 6.759193 10.210619 11.198242 6.756730 7.996746 24 C 6.292590 9.301277 9.892460 5.598773 7.132362 25 C 4.977817 7.982371 8.955962 4.460816 6.109269 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654683 28 C 7.588212 4.075509 1.343088 4.033247 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142839 30 C 6.922662 2.342237 3.607737 4.796067 4.704448 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999575 6.912356 6.800795 4.784150 3.123167 33 H 6.771566 3.403987 5.058939 4.300358 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241014 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244726 10.599357 6.036575 6.843724 37 H 4.419059 8.734804 11.356429 6.572859 7.302171 38 H 6.765842 10.809752 12.669231 7.976875 8.806922 39 H 7.118192 9.739807 9.728988 5.785604 7.456710 40 H 4.922037 7.360977 7.944463 3.609811 5.607465 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990265 6.111792 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146610 2.310725 6.150206 3.359381 2.072098 45 H 3.494412 3.840665 6.765622 2.719068 2.043568 46 H 4.204344 4.648683 5.471303 2.622580 5.177058 47 H 3.462161 4.386394 6.569941 3.940152 5.954600 48 H 4.608853 3.467869 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442871 6.431301 0.000000 9 N 9.176928 11.266731 7.627291 0.000000 10 C 1.320828 1.357194 5.736785 9.953816 0.000000 11 C 2.201424 1.321532 5.663399 11.336367 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293510 4.409254 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724075 15 C 5.734170 6.925572 3.169138 10.357304 6.776941 16 C 4.711393 6.427229 1.304398 8.888105 5.982471 17 C 6.029909 8.036490 2.305430 7.756008 7.345657 18 C 5.242467 7.366261 1.377543 6.858406 6.548450 19 C 8.244427 10.391793 6.482176 1.162487 9.106158 20 C 5.631017 7.867922 2.461142 5.389728 6.855020 21 C 6.548300 8.799794 3.730694 4.829853 7.728857 22 C 7.271410 9.522168 4.875026 3.508347 8.344825 23 C 7.191054 9.402549 5.085691 2.591201 8.171502 24 C 6.364063 8.533947 4.248321 3.508870 7.346053 25 C 5.531457 7.727828 2.867753 4.830974 6.646650 26 C 4.017569 4.363368 4.421439 11.335006 4.647099 27 C 4.389685 4.473324 5.177428 11.500557 4.769591 28 C 5.473595 5.047018 6.526683 12.813681 5.614688 29 C 6.165273 5.500886 7.201883 13.904808 6.287133 30 C 5.906979 5.407486 6.683473 13.777980 6.194172 31 C 4.901907 4.858142 5.358666 12.559363 5.423565 32 H 2.100222 2.150303 6.357747 9.659345 1.081906 33 H 3.230202 2.148954 6.155943 12.279560 3.145742 34 H 3.254504 5.039112 1.905309 8.155646 4.395735 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899886 8.926157 3.349440 7.712874 8.199925 37 H 6.920570 9.125692 4.072039 5.633696 8.125410 38 H 8.104801 10.336372 5.833605 3.491000 9.146976 39 H 6.620214 8.677825 4.888205 3.492308 7.481678 40 H 5.115883 7.206712 2.520812 5.645303 6.207712 41 H 4.181392 4.545555 4.920041 10.691866 4.576077 42 H 7.112496 6.226186 8.275211 14.906218 7.111686 43 H 6.703890 6.076777 7.445128 14.691529 6.962926 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208789 3.749573 46 H 5.635032 6.959952 2.985501 9.629245 6.663195 47 H 6.634275 7.914941 3.468628 10.540145 7.738838 48 H 6.076776 6.932283 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479215 17 C 7.207038 4.782701 4.811568 3.912245 4.669239 18 C 6.669694 4.379744 4.263792 3.667443 4.342919 19 C 10.375035 8.959009 8.918543 8.913519 9.256433 20 C 7.386582 5.359565 5.275883 4.929713 5.473907 21 C 8.379780 6.405381 6.522731 6.142184 6.763156 22 C 9.259321 7.483824 7.588293 7.339740 7.878722 23 C 9.257259 7.670900 7.619828 7.537241 7.927628 24 C 8.368440 6.824718 6.587683 6.593357 6.867909 25 C 7.390756 5.626453 5.332550 5.231806 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582690 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351270 4.392920 3.848364 4.420314 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855834 3.585850 4.860541 5.904532 34 H 4.398154 2.662018 1.921868 2.469773 3.061721 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125490 5.740516 5.870851 4.948534 5.668837 37 H 8.625469 6.561890 6.816773 6.309112 7.040278 38 H 10.098962 8.346827 8.551143 8.270992 8.856980 39 H 8.615657 7.279889 6.927881 7.069098 7.210629 40 H 6.837746 5.136409 4.613931 4.607230 4.787283 41 H 4.019427 3.824103 2.724671 3.859930 3.813248 42 H 5.519604 6.130019 5.434766 6.172652 6.057064 43 H 4.996356 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299558 1.091388 2.176342 2.732618 4.175843 46 H 6.069158 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280737 6.755625 27 C 4.868212 7.229870 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214727 7.958902 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479756 7.760382 32 H 6.768696 7.947564 7.061814 8.905528 7.158312 33 H 5.721198 7.616159 7.214118 11.288138 8.079305 34 H 2.422901 4.170343 3.155134 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776848 8.662130 13.614708 9.866077 44 H 3.376585 5.133028 5.001299 9.872368 6.121700 45 H 2.554309 3.921060 3.532129 8.118771 4.475666 46 H 2.763849 4.791628 4.182426 8.565470 5.078070 47 H 2.689319 4.480374 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233749 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029853 9.069997 9.021702 7.912347 6.702385 27 C 8.693037 9.599571 9.351457 8.128485 7.044647 28 C 10.075794 10.982463 10.709931 9.465121 8.405893 29 C 10.838906 11.845224 11.698922 10.508758 9.368177 30 C 10.323014 11.429365 11.445986 10.350493 9.120784 31 C 8.969692 10.099961 10.178105 9.135047 7.873458 32 H 7.941610 8.390483 8.112777 7.341039 6.832587 33 H 9.098845 10.063525 10.119924 9.215075 8.157197 34 H 5.100708 5.995094 5.839869 4.721992 3.527758 35 H 6.800804 8.069979 8.397398 7.540823 6.166302 36 H 2.928276 4.248909 5.272158 5.287111 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243793 9.035673 8.656313 7.381272 6.398762 42 H 11.916186 12.911450 12.736223 11.525478 10.406902 43 H 11.054678 12.213231 12.312799 11.263148 10.000799 44 H 7.088527 8.245612 8.554958 7.776863 6.541023 45 H 5.419314 6.517949 6.812215 6.091249 4.901666 46 H 6.433148 7.420164 7.299489 6.144463 4.914608 47 H 6.774075 7.930460 8.086532 7.124217 5.812747 48 H 7.825949 8.928225 8.927640 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616423 5.599631 6.417023 7.180022 7.193866 33 H 3.148702 3.672827 4.081436 4.071326 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024558 9.210675 37 H 8.335389 9.139820 10.509625 11.159130 10.518781 38 H 10.049420 10.624569 12.009678 12.843066 12.381099 39 H 8.133777 8.164793 9.447012 10.583103 10.566909 40 H 5.881139 6.106781 7.445554 8.456892 8.301516 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651430 4.732404 5.437925 5.220940 47 H 4.003988 4.723032 5.635117 5.956179 5.402027 48 H 2.662833 3.187474 3.923729 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461400 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027101 4.973602 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850983 8.752859 8.539071 5.212962 5.205184 37 H 9.142019 8.404828 9.278383 5.630768 6.814911 38 H 11.035622 9.150803 10.906246 7.019734 8.938905 39 H 9.428987 7.387144 9.488313 5.010009 8.078555 40 H 7.113621 6.460442 7.566489 2.739795 5.624301 41 H 3.368901 5.262061 4.237042 3.170741 4.520414 42 H 3.389606 7.959837 4.838296 6.929723 6.060565 43 H 2.135761 7.983218 4.096216 6.552580 4.572749 44 H 2.806687 5.154058 2.676424 3.641914 2.556707 45 H 4.104505 4.599343 3.786183 2.555168 3.024886 46 H 4.246018 7.406212 6.245683 2.639174 3.062187 47 H 4.424280 8.587438 6.821970 3.870537 2.512197 48 H 3.062406 7.870333 5.725503 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305411 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305556 0.000000 40 H 4.763519 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801431 10.082438 7.315649 5.415757 42 H 11.087560 12.242256 13.914599 11.558295 9.475455 43 H 9.723635 11.167264 13.133744 11.531772 9.223254 44 H 6.023673 7.103600 9.054943 8.290246 6.096506 45 H 4.826184 5.526001 7.338637 6.660571 4.587171 46 H 5.803034 6.868178 8.444829 6.372294 4.036966 47 H 5.371082 6.958196 8.858601 7.544210 5.157730 48 H 6.700419 8.105695 9.917318 8.081540 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762104 4.404146 47 H 4.891493 6.870118 5.981904 4.903616 4.822735 48 H 3.550661 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564225116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000026 -0.000007 0.000012 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 0.000000627 0.000000207 2 9 0.000000278 0.000001093 0.000000666 3 9 -0.000000384 0.000000481 -0.000000037 4 8 -0.000000145 0.000000004 -0.000000175 5 7 0.000000542 -0.000000037 0.000000130 6 7 0.000000909 -0.000000669 0.000000617 7 7 0.000000651 -0.000000625 0.000000507 8 7 -0.000000181 0.000000036 -0.000000122 9 7 -0.000000402 -0.000002092 -0.000001094 10 6 0.000000863 -0.000000652 0.000000144 11 6 0.000001130 0.000000260 0.000000547 12 6 0.000000358 -0.000000008 0.000000381 13 6 0.000000099 0.000000274 0.000000192 14 6 -0.000000144 0.000000626 0.000000172 15 6 -0.000000548 0.000000773 -0.000000088 16 6 -0.000000150 0.000000467 -0.000000023 17 6 -0.000000025 0.000000207 0.000000009 18 6 -0.000000190 -0.000000183 0.000000005 19 6 -0.000000519 -0.000001676 -0.000001076 20 6 -0.000000206 -0.000000516 -0.000000322 21 6 -0.000000069 -0.000000707 -0.000000393 22 6 -0.000000064 -0.000001115 -0.000000577 23 6 -0.000000319 -0.000001334 -0.000000697 24 6 -0.000000485 -0.000001160 -0.000000750 25 6 -0.000000375 -0.000000784 -0.000000534 26 6 0.000000022 0.000000568 0.000000263 27 6 -0.000000125 0.000000414 0.000000003 28 6 -0.000000169 0.000000604 0.000000119 29 6 -0.000000048 0.000000982 0.000000378 30 6 0.000000156 0.000001133 0.000000479 31 6 0.000000148 0.000000942 0.000000465 32 1 0.000000887 -0.000001086 0.000000226 33 1 0.000000856 0.000000181 0.000000760 34 1 -0.000000199 -0.000000101 -0.000000137 35 1 -0.000000019 0.000000900 0.000000349 36 1 0.000000009 0.000000154 0.000000064 37 1 0.000000067 -0.000000517 -0.000000181 38 1 -0.000000040 -0.000001226 -0.000000545 39 1 -0.000000622 -0.000001333 -0.000000939 40 1 -0.000000512 -0.000000627 -0.000000602 41 1 -0.000000269 0.000000131 -0.000000134 42 1 -0.000000066 0.000001129 0.000000414 43 1 0.000000238 0.000001411 0.000000739 44 1 0.000000607 0.000000467 0.000000565 45 1 0.000000483 0.000000037 0.000000419 46 1 -0.000000721 0.000000544 -0.000000288 47 1 -0.000000714 0.000001001 -0.000000095 48 1 -0.000000598 0.000001000 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000059 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 1.68D-11 DEPred=-1.50D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-6.52052997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. 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 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 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D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.720367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964496 7.976753 6.695597 2 9 0 -1.994332 10.815291 2.800159 3 9 0 2.387447 9.359518 -0.035667 4 8 0 1.081011 8.426307 4.480075 5 7 0 1.111710 11.204397 5.090344 6 7 0 2.122926 10.931876 5.939909 7 7 0 2.690410 12.624110 4.552357 8 7 0 -0.489787 7.380841 6.490488 9 7 0 3.765612 4.212171 11.970148 10 6 0 3.042689 11.808013 5.577960 11 6 0 1.467039 12.210296 4.272058 12 6 0 -0.110326 10.433969 5.116350 13 6 0 -0.055209 9.193687 4.184461 14 6 0 -1.352943 8.342985 4.379182 15 6 0 -1.366338 7.119111 3.456256 16 6 0 -1.476122 7.894292 5.808606 17 6 0 -2.183969 7.277378 8.050632 18 6 0 -0.864727 7.031732 7.769225 19 6 0 2.980435 4.692224 11.259921 20 6 0 0.122833 6.437032 8.679356 21 6 0 -0.115394 6.360127 10.059243 22 6 0 0.815469 5.786449 10.908640 23 6 0 2.015152 5.281918 10.387159 24 6 0 2.268635 5.359920 9.011450 25 6 0 1.327981 5.932964 8.170789 26 6 0 0.069232 9.646552 2.735067 27 6 0 1.185634 9.289133 1.978596 28 6 0 1.300312 9.719499 0.666070 29 6 0 0.336657 10.505367 0.054538 30 6 0 -0.781836 10.868903 0.796899 31 6 0 -0.894623 10.438572 2.108514 32 1 0 4.000343 11.863043 6.078350 33 1 0 0.811808 12.606968 3.509015 34 1 0 0.897437 7.979326 5.329611 35 1 0 -2.211480 8.977543 4.142623 36 1 0 -2.733959 7.070056 8.957440 37 1 0 -1.029263 6.766795 10.479640 38 1 0 0.623750 5.733933 11.974885 39 1 0 3.196975 4.969241 8.608644 40 1 0 1.518795 5.987031 7.104849 41 1 0 1.958429 8.674995 2.423765 42 1 0 0.460297 10.822979 -0.974642 43 1 0 -1.568515 11.481840 0.371005 44 1 0 -0.941640 11.084339 4.839500 45 1 0 -0.251105 10.109698 6.148899 46 1 0 -0.485577 6.498862 3.638247 47 1 0 -2.260913 6.517494 3.635825 48 1 0 -1.365823 7.427479 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916599 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634303 4.241120 4.792660 0.000000 5 N 5.441506 3.878640 5.595272 2.844496 0.000000 6 N 5.931752 5.179134 6.184641 3.081327 1.348549 7 N 7.626885 5.318725 5.639088 4.496325 2.190275 8 N 2.553697 5.260953 7.401644 2.757202 4.375475 9 N 9.342769 12.683329 13.135224 9.003733 10.161995 10 C 7.212069 5.837230 6.159325 4.060723 2.081057 11 C 6.590519 4.011685 5.246958 3.809312 1.344501 12 C 4.083897 3.009921 5.825513 2.419678 1.444857 13 C 4.031213 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874926 2.437469 3.842909 15 C 3.712544 3.806124 5.594985 2.957446 5.049805 16 C 1.734592 4.225106 7.157484 2.930352 4.262578 17 C 1.713029 6.334055 9.519527 4.972827 5.919991 18 C 2.540625 6.346884 8.769924 4.068076 5.337963 19 C 8.183117 11.567534 12.236241 7.969787 9.163200 20 C 3.979654 7.629973 9.466838 4.744394 6.048691 21 C 4.695208 8.721994 10.824406 6.068574 7.047176 22 C 6.069209 9.946441 11.619629 6.954553 7.955784 23 C 6.759191 10.210619 11.198247 6.756733 7.996764 24 C 6.292587 9.301295 9.892483 5.598797 7.132423 25 C 4.977813 7.982390 8.955985 4.460843 6.109331 26 C 5.260943 2.372442 3.624015 2.357488 3.010145 27 C 6.418412 3.621645 2.346607 2.648171 3.654678 28 C 7.588211 4.075509 1.343088 4.033246 4.670620 29 C 7.835507 3.614969 2.350925 4.945901 5.142829 30 C 6.922656 2.342237 3.607737 4.796067 4.704438 31 C 5.602344 1.352646 4.066184 3.684650 3.674666 32 H 7.999577 6.912341 6.800756 4.784155 3.123166 33 H 6.771534 3.403970 5.058986 4.300390 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241026 35 H 2.843640 2.286193 6.225283 3.355329 4.111040 36 H 2.447689 7.244718 10.599359 6.036573 6.843711 37 H 4.419062 8.734763 11.356399 6.572824 7.302095 38 H 6.765844 10.809725 12.669209 7.976850 8.806872 39 H 7.118188 9.739839 9.729028 5.785645 7.456805 40 H 4.922030 7.361012 7.944507 3.609869 5.607572 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869204 4.502709 2.595631 5.990264 6.111781 43 H 7.364432 2.554682 4.507690 5.765478 5.434403 44 H 4.146581 2.310727 6.150210 3.359381 2.072097 45 H 3.494399 3.840672 6.765618 2.719065 2.043569 46 H 4.204353 4.648687 5.471313 2.622578 5.177062 47 H 3.462177 4.386394 6.569947 3.940150 5.954601 48 H 4.608862 3.467873 4.877596 3.358344 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442888 6.431320 0.000000 9 N 9.176963 11.266783 7.627290 0.000000 10 C 1.320828 1.357194 5.736806 9.953869 0.000000 11 C 2.201424 1.321532 5.663412 11.336403 2.085638 12 C 2.431784 3.599852 3.369545 10.035348 3.470243 13 C 3.293504 4.409260 2.965304 10.001555 4.286434 14 C 4.606505 5.891242 2.475555 10.044202 5.724078 15 C 5.734167 6.925580 3.169134 10.357296 6.776942 16 C 4.711401 6.427233 1.304397 8.888104 5.982479 17 C 6.029914 8.036482 2.305430 7.756005 7.345660 18 C 5.242479 7.366270 1.377543 6.858405 6.548465 19 C 8.244460 10.391841 6.482175 1.162487 9.106208 20 C 5.631036 7.867942 2.461142 5.389727 6.855046 21 C 6.548273 8.799762 3.730688 4.829853 7.728832 22 C 7.271393 9.522150 4.875022 3.508347 8.344812 23 C 7.191084 9.402589 5.085690 2.591201 8.171545 24 C 6.364141 8.534041 4.248324 3.508869 7.346150 25 C 5.531536 7.727917 2.867758 4.830973 6.646743 26 C 4.017552 4.363367 4.421440 11.335010 4.647085 27 C 4.389660 4.473329 5.177430 11.500562 4.769573 28 C 5.473566 5.047016 6.526685 12.813686 5.614663 29 C 6.165246 5.500873 7.201884 13.904813 6.287105 30 C 5.906958 5.407468 6.683474 13.777984 6.194147 31 C 4.901891 4.858129 5.358667 12.559367 5.423546 32 H 2.100222 2.150303 6.357771 9.659411 1.081906 33 H 3.230202 2.148954 6.155951 12.279591 3.145742 34 H 3.254511 5.039137 1.905311 8.155649 4.395751 35 H 5.082984 6.123223 3.320565 10.940957 6.138244 36 H 6.899890 8.926144 3.349440 7.712869 8.199926 37 H 6.920502 9.125611 4.072029 5.633698 8.125339 38 H 8.104757 10.336322 5.833599 3.491000 9.146932 39 H 6.620329 8.677966 4.888211 3.492307 7.481822 40 H 5.116010 7.206852 2.520822 5.645304 6.207856 41 H 4.181367 4.545570 4.920044 10.691872 4.576064 42 H 7.112468 6.226171 8.275213 14.906223 7.111655 43 H 6.703871 6.076753 7.445128 14.691532 6.962900 44 H 3.259710 3.955393 4.079930 10.964992 4.116297 45 H 2.521047 4.186135 2.760491 9.208788 3.749577 46 H 5.635029 6.959968 2.985496 9.629233 6.663200 47 H 6.634276 7.914947 3.468625 10.540136 7.738842 48 H 6.076767 6.932287 4.175758 11.318391 6.976618 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380065 1.552338 0.000000 14 C 4.787470 2.541600 1.563881 0.000000 15 C 5.883342 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965564 2.518981 1.503247 2.479215 17 C 7.207022 4.782685 4.811563 3.912246 4.669246 18 C 6.669695 4.379735 4.263789 3.667442 4.342920 19 C 10.375067 8.959013 8.918545 8.913518 9.256426 20 C 7.386592 5.359560 5.275881 4.929713 5.473905 21 C 8.379742 6.405342 6.522710 6.142177 6.763162 22 C 9.259296 7.483793 7.588276 7.339735 7.878724 23 C 9.257285 7.670901 7.619829 7.537240 7.927621 24 C 8.368515 6.824751 6.587704 6.593361 6.867894 25 C 7.390828 5.626488 5.332574 5.231810 5.558159 26 C 3.299846 2.514513 1.523586 2.534755 2.994817 27 C 3.724560 3.582689 2.532715 3.619722 3.661289 28 C 4.385774 4.722855 3.806966 4.766734 4.653834 29 C 4.687432 5.082011 4.350900 5.121835 5.092996 30 C 4.351264 4.392920 3.848365 4.420314 4.634087 31 C 3.660243 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457051 5.211505 6.628398 7.627682 33 H 1.081162 2.855833 3.585866 4.860544 5.904547 34 H 4.398178 2.662018 1.921868 2.469772 3.061716 35 H 4.898872 2.735721 2.167480 1.093485 2.153864 36 H 8.125470 5.740499 5.870846 4.948535 5.668846 37 H 8.625387 6.561820 6.816733 6.309099 7.040289 38 H 10.098909 8.346779 8.551116 8.270984 8.856987 39 H 8.615772 7.279946 6.927917 7.069105 7.210608 40 H 6.837866 5.136479 4.613978 4.607239 4.787257 41 H 4.019452 3.824101 2.724671 3.859932 3.813252 42 H 5.519605 6.130018 5.434766 6.172653 6.057069 43 H 4.996343 5.073721 4.697679 5.095524 5.347247 44 H 2.718732 1.091196 2.188470 2.809998 4.220991 45 H 3.299556 1.091388 2.176343 2.732622 4.175845 46 H 6.069176 4.220269 2.783100 2.168432 1.092506 47 H 6.834501 4.706990 3.511145 2.170116 1.092910 48 H 5.863057 4.236843 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695922 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025702 2.501347 3.715870 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423367 23 C 6.322708 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942216 3.762450 2.451143 2.423824 25 C 4.158090 3.762403 2.485259 3.716555 1.401822 26 C 3.860722 6.240603 5.749113 10.280740 6.755624 27 C 4.868213 7.229869 6.544556 10.511702 7.359633 28 C 6.122552 8.522671 7.897233 11.845927 8.739210 29 C 6.573673 8.983930 8.545517 12.897396 9.538583 30 C 5.869203 8.214723 7.958899 12.719311 9.088070 31 C 4.527933 6.853052 6.606898 11.479758 7.760380 32 H 6.768708 7.947574 7.061836 8.905590 7.158345 33 H 5.721194 7.616134 7.214112 11.288165 8.079308 34 H 2.422901 4.170342 3.155134 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215254 6.603772 2.939271 37 H 4.825918 2.737539 2.728298 4.581524 2.162658 38 H 6.862916 5.066091 4.646227 2.674004 3.406726 39 H 6.183362 5.881618 4.632053 2.674490 3.407309 40 H 3.779870 4.033604 2.685884 4.591029 2.151809 41 H 4.884955 7.125618 6.264540 9.746005 6.892772 42 H 7.638022 10.050821 9.622081 13.914805 10.608963 43 H 6.515101 8.776842 8.662127 13.614710 9.866075 44 H 3.376572 5.133001 5.001282 9.872366 6.121687 45 H 2.554307 3.921044 3.532118 8.118770 4.475658 46 H 2.763849 4.791635 4.182425 8.565460 5.078067 47 H 2.689321 4.480387 4.393037 9.430281 5.579061 48 H 3.434345 5.703688 5.399192 10.233741 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029833 9.069981 9.021704 7.912368 6.702407 27 C 8.693020 9.599557 9.351460 8.128508 7.044671 28 C 10.075778 10.982449 10.709935 9.465144 8.405916 29 C 10.838888 11.845209 11.698925 10.508779 9.368198 30 C 10.322994 11.429349 11.445988 10.350512 9.120804 31 C 8.969671 10.099944 10.178106 9.135066 7.873478 32 H 7.941591 8.390477 8.112831 7.341150 6.832690 33 H 9.098803 10.063495 10.119944 9.215142 8.157261 34 H 5.100691 5.995080 5.839871 4.722013 3.527784 35 H 6.800796 8.069974 8.397398 7.540829 6.166309 36 H 2.928285 4.248913 5.272152 5.287100 4.290822 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243778 9.035660 8.656318 7.381297 6.398788 42 H 11.916169 12.911436 12.736227 11.525499 10.406923 43 H 11.054658 12.213214 12.312801 11.263166 10.000818 44 H 7.088482 8.245576 8.554954 7.776889 6.541050 45 H 5.419270 6.517913 6.812212 6.091279 4.901699 46 H 6.433154 7.420166 7.299480 6.144443 4.914588 47 H 6.774092 7.930472 8.086526 7.124193 5.812722 48 H 7.825951 8.928225 8.927633 7.816051 6.534584 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616405 5.599605 6.416988 7.179986 7.193836 33 H 3.148726 3.672868 4.081476 4.071352 3.593903 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294801 8.306128 9.593837 10.024555 9.210670 37 H 8.335352 9.139786 10.509592 11.159095 10.518744 38 H 10.049394 10.624545 12.009653 12.843041 12.381073 39 H 8.133813 8.164833 9.447051 10.583140 10.566944 40 H 5.881183 6.106827 7.445598 8.456932 8.301554 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991596 4.930178 4.986494 4.051490 45 H 3.459967 4.486533 5.711442 6.135411 5.431572 46 H 3.321370 3.651438 4.732413 5.437934 5.220947 47 H 4.003990 4.723036 5.635122 5.956183 5.402030 48 H 2.662835 3.187477 3.923733 4.232051 3.844456 31 32 33 34 35 31 C 0.000000 32 H 6.461379 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027116 4.973628 0.000000 35 H 2.829544 7.117576 4.765969 3.474297 0.000000 36 H 7.850977 8.752868 8.539040 5.212960 5.205185 37 H 9.141981 8.404762 9.278296 5.630737 6.814897 38 H 11.035595 9.150764 10.906188 7.019713 8.938896 39 H 9.429021 7.387306 9.488420 5.010044 8.078565 40 H 7.113660 6.460596 7.566599 2.739853 5.624312 41 H 3.368901 5.262038 4.237088 3.170741 4.520415 42 H 3.389606 7.959797 4.838322 6.929723 6.060563 43 H 2.135761 7.983188 4.096212 6.552580 4.572747 44 H 2.806691 5.154059 2.676410 3.641912 2.556701 45 H 4.104508 4.599349 3.786177 2.555165 3.024894 46 H 4.246023 7.406215 6.245708 2.639169 3.062188 47 H 4.424282 8.587441 6.821978 3.870534 2.512196 48 H 3.062410 7.870324 5.725521 3.736729 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305439 0.000000 38 H 4.707910 2.456627 0.000000 39 H 6.301671 4.959124 4.305556 0.000000 40 H 4.763502 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801400 10.082416 7.315691 5.415808 42 H 11.087558 12.242221 13.914574 11.558332 9.475494 43 H 9.723629 11.167226 13.133716 11.531806 9.223289 44 H 6.023645 7.103523 9.054889 8.290296 6.096564 45 H 4.826167 5.525924 7.338583 6.660623 4.587240 46 H 5.803042 6.868190 8.444836 6.372266 4.036930 47 H 5.371097 6.958226 8.858622 7.544174 5.157684 48 H 6.700427 8.105701 9.917322 8.081522 5.697106 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986484 4.529727 0.000000 45 H 4.562569 7.194422 6.082960 1.772368 0.000000 46 H 3.490514 6.393075 6.056212 4.762101 4.404144 47 H 4.891497 6.870123 5.981906 4.903610 4.822737 48 H 3.550662 5.128926 4.541802 4.411930 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303223 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560933484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000033 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2840 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3110 1481. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000051 0.000000618 0.000000290 2 9 0.000000379 0.000001066 0.000000641 3 9 -0.000000313 0.000000442 -0.000000078 4 8 -0.000000082 -0.000000037 0.000000012 5 7 0.000000632 -0.000000235 0.000000686 6 7 0.000000500 -0.000000463 -0.000000086 7 7 0.000001291 -0.000000321 0.000000553 8 7 -0.000000074 -0.000000013 -0.000000139 9 7 -0.000000446 -0.000002071 -0.000001132 10 6 0.000000860 -0.000000696 0.000000423 11 6 0.000000631 -0.000000409 0.000000522 12 6 0.000000557 0.000000355 0.000000382 13 6 -0.000000016 0.000000402 0.000000155 14 6 -0.000000168 0.000000607 0.000000122 15 6 -0.000000608 0.000000850 -0.000000068 16 6 -0.000000306 0.000000387 0.000000174 17 6 -0.000000113 0.000000172 0.000000028 18 6 -0.000000148 -0.000000023 -0.000000270 19 6 -0.000000445 -0.000001675 -0.000001014 20 6 -0.000000203 -0.000000531 -0.000000440 21 6 -0.000000112 -0.000000731 -0.000000218 22 6 -0.000000161 -0.000001138 -0.000000529 23 6 -0.000000242 -0.000001382 -0.000000754 24 6 -0.000000425 -0.000001139 -0.000000684 25 6 -0.000000364 -0.000000724 -0.000000633 26 6 -0.000000004 0.000000551 0.000000185 27 6 -0.000000176 0.000000395 0.000000093 28 6 -0.000000210 0.000000653 0.000000082 29 6 -0.000000031 0.000000959 0.000000351 30 6 0.000000103 0.000001125 0.000000617 31 6 0.000000112 0.000000938 0.000000460 32 1 0.000000958 -0.000001048 0.000000236 33 1 0.000000836 0.000000284 0.000000610 34 1 -0.000000106 -0.000000150 -0.000000181 35 1 -0.000000006 0.000000898 0.000000336 36 1 -0.000000054 0.000000171 0.000000036 37 1 0.000000048 -0.000000595 -0.000000180 38 1 -0.000000082 -0.000001271 -0.000000543 39 1 -0.000000590 -0.000001275 -0.000000954 40 1 -0.000000462 -0.000000579 -0.000000565 41 1 -0.000000284 0.000000126 -0.000000133 42 1 -0.000000070 0.000001137 0.000000393 43 1 0.000000248 0.000001415 0.000000722 44 1 0.000000588 0.000000422 0.000000641 45 1 0.000000485 0.000000011 0.000000268 46 1 -0.000000692 0.000000537 -0.000000274 47 1 -0.000000690 0.000001002 -0.000000101 48 1 -0.000000596 0.000000979 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000607 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 0.000000063 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -4.18D-11 DEPred=-2.72D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-7.73920538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791272D-03 Quartic linear search produced a step of -0.17904. Iteration 1 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 -0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 -0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 -0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 -0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 -0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 -0.00000 0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 -0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 -0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 -0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 -0.00000 0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 -0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 -0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 -0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 -0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 -0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 -0.00000 -0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 -0.00000 0.00000 0.00000 2.11194 A5 2.25675 0.00000 0.00000 -0.00000 0.00000 2.25675 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 -0.00000 -0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 -0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 -0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 -0.00000 -0.00000 -0.00000 1.96622 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 -0.00000 0.00000 0.00000 1.85934 A18 1.92938 0.00000 0.00000 -0.00000 0.00000 1.92938 A19 1.91255 0.00000 -0.00000 0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 -0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 -0.00000 0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 -0.00000 0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 -0.00000 -0.00000 -0.00000 1.94613 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 -0.00000 0.00000 0.00000 1.88485 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 -0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 -0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 -0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 -0.00000 0.00000 0.00000 1.98256 A40 2.14404 0.00000 -0.00000 0.00000 0.00000 2.14404 A41 2.15630 -0.00000 0.00000 -0.00000 -0.00000 2.15629 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24920 A45 1.98996 0.00000 -0.00000 0.00000 0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 -0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07520 -0.00000 -0.00000 0.00000 -0.00000 2.07520 A51 2.10846 -0.00000 0.00000 -0.00000 0.00000 2.10846 A52 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 -0.00000 -0.00000 0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 -0.00000 -0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 -0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 -0.00000 0.00000 0.00000 2.09374 A58 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0.00000 0.00000 2.10108 A77 2.11981 -0.00000 -0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 -0.00000 -0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 -0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 0.00000 -0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 -0.00000 -0.00000 -0.00000 0.00085 D2 3.11756 -0.00000 -0.00000 -0.00000 -0.00001 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 -0.00000 0.00000 0.00000 -3.11308 D5 1.28033 0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 -0.00000 -0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00242 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 0.00000 -0.00000 0.00000 -0.00000 3.11124 D10 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.157711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976737 6.695592 2 9 0 -1.994329 10.815297 2.800163 3 9 0 2.387442 9.359510 -0.035669 4 8 0 1.081009 8.426306 4.480076 5 7 0 1.111716 11.204396 5.090344 6 7 0 2.122931 10.931871 5.939907 7 7 0 2.690420 12.624103 4.552355 8 7 0 -0.489788 7.380847 6.490490 9 7 0 3.765617 4.212185 11.970150 10 6 0 3.042697 11.808005 5.577958 11 6 0 1.467047 12.210292 4.272057 12 6 0 -0.110323 10.433971 5.116351 13 6 0 -0.055210 9.193689 4.184463 14 6 0 -1.352946 8.342989 4.379184 15 6 0 -1.366343 7.119117 3.456256 16 6 0 -1.476125 7.894294 5.808607 17 6 0 -2.183976 7.277360 8.050626 18 6 0 -0.864730 7.031728 7.769224 19 6 0 2.980439 4.692235 11.259923 20 6 0 0.122832 6.437031 8.679355 21 6 0 -0.115399 6.360118 10.059241 22 6 0 0.815464 5.786444 10.908639 23 6 0 2.015154 5.281925 10.387160 24 6 0 2.268641 5.359937 9.011453 25 6 0 1.327985 5.932976 8.170791 26 6 0 0.069231 9.646553 2.735069 27 6 0 1.185631 9.289130 1.978596 28 6 0 1.300308 9.719495 0.666069 29 6 0 0.336655 10.505365 0.054538 30 6 0 -0.781836 10.868905 0.796901 31 6 0 -0.894623 10.438575 2.108516 32 1 0 4.000352 11.863031 6.078347 33 1 0 0.811817 12.606967 3.509014 34 1 0 0.897435 7.979327 5.329613 35 1 0 -2.211481 8.977549 4.142626 36 1 0 -2.733968 7.070028 8.957430 37 1 0 -1.029274 6.766777 10.479636 38 1 0 0.623742 5.733920 11.974883 39 1 0 3.196986 4.969268 8.608648 40 1 0 1.518803 5.987049 7.104851 41 1 0 1.958425 8.674990 2.423765 42 1 0 0.460294 10.822976 -0.974642 43 1 0 -1.568513 11.481845 0.371007 44 1 0 -0.941636 11.084343 4.839502 45 1 0 -0.251102 10.109701 6.148901 46 1 0 -0.485583 6.498866 3.638246 47 1 0 -2.260919 6.517501 3.635824 48 1 0 -1.365828 7.427485 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916608 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441522 3.878639 5.595273 2.844495 0.000000 6 N 5.931768 5.179133 6.184642 3.081325 1.348549 7 N 7.626902 5.318725 5.639089 4.496324 2.190276 8 N 2.553697 5.260952 7.401642 2.757200 4.375471 9 N 9.342769 12.683325 13.135220 9.003729 10.161985 10 C 7.212085 5.837229 6.159326 4.060721 2.081057 11 C 6.590535 4.011684 5.246959 3.809311 1.344501 12 C 4.083913 3.009920 5.825514 2.419678 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874924 2.437470 3.842909 15 C 3.712536 3.806123 5.594980 2.957446 5.049804 16 C 1.734592 4.225108 7.157483 2.930353 4.262581 17 C 1.713029 6.334061 9.519526 4.972829 5.920005 18 C 2.540625 6.346886 8.769922 4.068075 5.337967 19 C 8.183117 11.567530 12.236237 7.969783 9.163191 20 C 3.979654 7.629973 9.466836 4.744392 6.048691 21 C 4.695208 8.721996 10.824406 6.068575 7.047182 22 C 6.069209 9.946441 11.619629 6.954553 7.955786 23 C 6.759191 10.210617 11.198244 6.756730 7.996757 24 C 6.292587 9.301290 9.892477 5.598791 7.132410 25 C 4.977813 7.982386 8.955979 4.460837 6.109320 26 C 5.260948 2.372442 3.624015 2.357488 3.010144 27 C 6.418414 3.621645 2.346607 2.648172 3.654679 28 C 7.588212 4.075509 1.343088 4.033247 4.670621 29 C 7.835509 3.614970 2.350925 4.945901 5.142830 30 C 6.922661 2.342237 3.607737 4.796067 4.704438 31 C 5.602349 1.352646 4.066185 3.684650 3.674666 32 H 7.999592 6.912340 6.800757 4.784152 3.123167 33 H 6.771551 3.403969 5.058987 4.300390 2.134888 34 H 4.096397 4.775264 5.736835 0.977345 3.241024 35 H 2.843643 2.286194 6.225282 3.355329 4.111040 36 H 2.447689 7.244726 10.599358 6.036575 6.843730 37 H 4.419062 8.734767 11.356401 6.572827 7.302107 38 H 6.765844 10.809726 12.669210 7.976852 8.806878 39 H 7.118188 9.739832 9.729019 5.785636 7.456785 40 H 4.922031 7.361007 7.944498 3.609859 5.607554 41 H 6.555249 4.510749 2.588713 2.249471 3.771664 42 H 8.869206 4.502709 2.595631 5.990265 6.111782 43 H 7.364437 2.554682 4.507690 5.765478 5.434403 44 H 4.146599 2.310726 6.150211 3.359381 2.072097 45 H 3.494417 3.840671 6.765619 2.719065 2.043569 46 H 4.204344 4.648686 5.471308 2.622578 5.177061 47 H 3.462164 4.386394 6.569941 3.940150 5.954601 48 H 4.608855 3.467872 4.877591 3.358344 5.253442 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442884 6.431316 0.000000 9 N 9.176951 11.266769 7.627291 0.000000 10 C 1.320828 1.357194 5.736801 9.953854 0.000000 11 C 2.201424 1.321532 5.663408 11.336392 2.085638 12 C 2.431784 3.599852 3.369543 10.035342 3.470243 13 C 3.293503 4.409260 2.965302 10.001551 4.286433 14 C 4.606505 5.891242 2.475555 10.044202 5.724078 15 C 5.734165 6.925578 3.169137 10.357300 6.776941 16 C 4.711403 6.427236 1.304398 8.888104 5.982482 17 C 6.029928 8.036498 2.305430 7.756005 7.345675 18 C 5.242484 7.366274 1.377543 6.858405 6.548470 19 C 8.244450 10.391829 6.482175 1.162487 9.106195 20 C 5.631035 7.867941 2.461142 5.389727 6.855045 21 C 6.548279 8.799768 3.730688 4.829853 7.728838 22 C 7.271395 9.522152 4.875022 3.508347 8.344814 23 C 7.191076 9.402580 5.085690 2.591201 8.171536 24 C 6.364125 8.534024 4.248325 3.508869 7.346131 25 C 5.531522 7.727903 2.867759 4.830973 6.646728 26 C 4.017551 4.363367 4.421438 11.335006 4.647085 27 C 4.389660 4.473328 5.177428 11.500558 4.769573 28 C 5.473566 5.047017 6.526683 12.813682 5.614663 29 C 6.165246 5.500874 7.201882 13.904809 6.287106 30 C 5.906957 5.407468 6.683472 13.777980 6.194147 31 C 4.901890 4.858129 5.358665 12.559363 5.423546 32 H 2.100222 2.150303 6.357766 9.659394 1.081906 33 H 3.230202 2.148954 6.155948 12.279581 3.145742 34 H 3.254508 5.039134 1.905308 8.155646 4.395748 35 H 5.082984 6.123224 3.320565 10.940957 6.138244 36 H 6.899909 8.926165 3.349440 7.712869 8.199946 37 H 6.920517 9.125626 4.072028 5.633698 8.125354 38 H 8.104764 10.336329 5.833599 3.491000 9.146939 39 H 6.620304 8.677939 4.888211 3.492307 7.481793 40 H 5.115988 7.206830 2.520823 5.645303 6.207832 41 H 4.181367 4.545570 4.920041 10.691868 4.576064 42 H 7.112469 6.226172 8.275210 14.906219 7.111656 43 H 6.703870 6.076754 7.445126 14.691529 6.962900 44 H 3.259710 3.955394 4.079928 10.964986 4.116298 45 H 2.521047 4.186136 2.760488 9.208782 3.749577 46 H 5.635027 6.959965 2.985499 9.629239 6.663197 47 H 6.634275 7.914946 3.468629 10.540143 7.738841 48 H 6.076765 6.932284 4.175760 11.318395 6.976615 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380065 1.552338 0.000000 14 C 4.787470 2.541600 1.563881 0.000000 15 C 5.883341 3.914302 2.559922 1.532918 0.000000 16 C 5.445282 2.965568 2.518982 1.503247 2.479215 17 C 7.207037 4.782698 4.811567 3.912246 4.669240 18 C 6.669699 4.379740 4.263790 3.667442 4.342918 19 C 10.375057 8.959008 8.918542 8.913518 9.256430 20 C 7.386592 5.359560 5.275880 4.929713 5.473906 21 C 8.379748 6.405346 6.522711 6.142178 6.763161 22 C 9.259299 7.483795 7.588276 7.339735 7.878725 23 C 9.257278 7.670897 7.619827 7.537240 7.927625 24 C 8.368501 6.824743 6.587698 6.593361 6.867899 25 C 7.390816 5.626481 5.332569 5.231810 5.558163 26 C 3.299846 2.514513 1.523586 2.534754 2.994815 27 C 3.724559 3.582690 2.532715 3.619720 3.661285 28 C 4.385774 4.722856 3.806967 4.766733 4.653830 29 C 4.687433 5.082012 4.350900 5.121834 5.092992 30 C 4.351264 4.392920 3.848365 4.420313 4.634083 31 C 3.660242 3.108411 2.562013 3.123695 3.613547 32 H 3.130640 4.457050 5.211504 6.628397 7.627680 33 H 1.081162 2.855834 3.585866 4.860545 5.904546 34 H 4.398176 2.662018 1.921868 2.469773 3.061718 35 H 4.898872 2.735721 2.167480 1.093485 2.153864 36 H 8.125489 5.740515 5.870851 4.948535 5.668838 37 H 8.625400 6.561830 6.816737 6.309099 7.040286 38 H 10.098915 8.346783 8.551118 8.270984 8.856987 39 H 8.615750 7.279933 6.927910 7.069105 7.210616 40 H 6.837847 5.136468 4.613970 4.607240 4.787264 41 H 4.019452 3.824102 2.724671 3.859930 3.813249 42 H 5.519606 6.130019 5.434767 6.172651 6.057065 43 H 4.996344 5.073721 4.697679 5.095524 5.347244 44 H 2.718733 1.091196 2.188470 2.809998 4.220991 45 H 3.299555 1.091388 2.176343 2.732622 4.175846 46 H 6.069174 4.220269 2.783099 2.168432 1.092506 47 H 6.834500 4.706990 3.511144 2.170116 1.092910 48 H 5.863055 4.236842 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695922 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025702 2.501347 3.715869 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541161 4.942216 3.762451 2.451143 2.423824 25 C 4.158090 3.762403 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749114 10.280736 6.755623 27 C 4.868213 7.229870 6.544556 10.511698 7.359631 28 C 6.122551 8.522672 7.897232 11.845924 8.739208 29 C 6.573673 8.983932 8.545517 12.897392 9.538581 30 C 5.869203 8.214726 7.958899 12.719308 9.088069 31 C 4.527934 6.853057 6.606899 11.479755 7.760379 32 H 6.768710 7.947589 7.061839 8.905575 7.158343 33 H 5.721197 7.616149 7.214117 11.288157 8.079309 34 H 2.422901 4.170343 3.155134 7.093127 3.768217 35 H 2.118887 4.261909 4.330377 9.796727 5.699575 36 H 3.489509 1.080635 2.215255 6.603773 2.939271 37 H 4.825918 2.737539 2.728298 4.581524 2.162659 38 H 6.862916 5.066091 4.646227 2.674004 3.406726 39 H 6.183363 5.881618 4.632053 2.674490 3.407309 40 H 3.779871 4.033604 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264538 9.746001 6.892769 42 H 7.638021 10.050822 9.622081 13.914802 10.608961 43 H 6.515101 8.776846 8.662127 13.614707 9.866075 44 H 3.376575 5.133015 5.001287 9.872361 6.121688 45 H 2.554312 3.921060 3.532124 8.118765 4.475659 46 H 2.763848 4.791627 4.182423 8.565464 5.078067 47 H 2.689320 4.480378 4.393036 9.430287 5.579063 48 H 3.434345 5.703683 5.399191 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029834 9.069981 9.021702 7.912363 6.702402 27 C 8.693021 9.599557 9.351457 8.128502 7.044665 28 C 10.075778 10.982449 10.709932 9.465138 8.405911 29 C 10.838889 11.845209 11.698922 10.508774 9.368193 30 C 10.322995 11.429349 11.445985 10.350507 9.120800 31 C 8.969672 10.099945 10.178103 9.135061 7.873474 32 H 7.941598 8.390479 8.112820 7.341129 6.832673 33 H 9.098808 10.063498 10.119938 9.215130 8.157251 34 H 5.100691 5.995080 5.839868 4.722008 3.527778 35 H 6.800797 8.069974 8.397398 7.540828 6.166308 36 H 2.928286 4.248914 5.272153 5.287101 4.290822 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243778 9.035660 8.656314 7.381290 6.398781 42 H 11.916170 12.911436 12.736224 11.525494 10.406918 43 H 11.054659 12.213215 12.312798 11.263162 10.000814 44 H 7.088486 8.245578 8.554950 7.776881 6.541044 45 H 5.419275 6.517915 6.812208 6.091270 4.901692 46 H 6.433153 7.420167 7.299484 6.144450 4.914593 47 H 6.774091 7.930473 8.086531 7.124202 5.812730 48 H 7.825951 8.928226 8.927636 7.816056 6.534587 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616405 5.599605 6.416988 7.179987 7.193836 33 H 3.148726 3.672868 4.081477 4.071353 3.593904 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039861 4.996958 5.053680 4.100608 36 H 7.294805 8.306130 9.593838 10.024558 9.210674 37 H 8.335355 9.139789 10.509595 11.159099 10.518747 38 H 10.049395 10.624546 12.009655 12.843042 12.381074 39 H 8.133805 8.164824 9.447042 10.583132 10.566936 40 H 5.881176 6.106818 7.445589 8.456924 8.301547 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741849 3.991596 4.930179 4.986495 4.051490 45 H 3.459967 4.486533 5.711442 6.135411 5.431571 46 H 3.321367 3.651434 4.732409 5.437929 5.220943 47 H 4.003988 4.723033 5.635117 5.956178 5.402026 48 H 2.662833 3.187473 3.923728 4.232046 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461378 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027112 4.973627 0.000000 35 H 2.829543 7.117576 4.765970 3.474298 0.000000 36 H 7.850982 8.752889 8.539058 5.212962 5.205187 37 H 9.141985 8.404778 9.278308 5.630739 6.814897 38 H 11.035597 9.150772 10.906194 7.019713 8.938896 39 H 9.429014 7.387273 9.488401 5.010037 8.078564 40 H 7.113654 6.460570 7.566583 2.739843 5.624312 41 H 3.368901 5.262038 4.237088 3.170741 4.520414 42 H 3.389606 7.959798 4.838323 6.929723 6.060562 43 H 2.135761 7.983188 4.096213 6.552580 4.572746 44 H 2.806691 5.154060 2.676411 3.641911 2.556702 45 H 4.104508 4.599349 3.786177 2.555164 3.024895 46 H 4.246021 7.406212 6.245706 2.639171 3.062187 47 H 4.424280 8.587440 6.821977 3.870536 2.512196 48 H 3.062407 7.870322 5.725519 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305440 0.000000 38 H 4.707910 2.456627 0.000000 39 H 6.301671 4.959124 4.305556 0.000000 40 H 4.763502 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801402 10.082417 7.315682 5.415797 42 H 11.087560 12.242224 13.914575 11.558324 9.475486 43 H 9.723634 11.167230 13.133718 11.531798 9.223283 44 H 6.023663 7.103532 9.054893 8.290284 6.096554 45 H 4.826186 5.525935 7.338588 6.660610 4.587228 46 H 5.803032 6.868187 8.444836 6.372275 4.036938 47 H 5.371085 6.958222 8.858621 7.544186 5.157696 48 H 6.700420 8.105699 9.917322 8.081528 5.697112 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477848 5.986484 4.529727 0.000000 45 H 4.562570 7.194422 6.082960 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762101 4.404145 47 H 4.891494 6.870118 5.981903 4.903611 4.822739 48 H 3.550658 5.128921 4.541799 4.411930 4.736223 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303220 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560754273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000003 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 0.000000618 0.000000192 2 9 0.000000311 0.000001082 0.000000645 3 9 -0.000000355 0.000000472 -0.000000057 4 8 -0.000000102 0.000000005 -0.000000090 5 7 0.000000742 0.000000043 0.000000360 6 7 0.000000679 -0.000000563 0.000000329 7 7 0.000000849 -0.000000418 0.000000417 8 7 -0.000000264 -0.000000027 -0.000000098 9 7 -0.000000451 -0.000002061 -0.000001134 10 6 0.000000852 -0.000000805 0.000000415 11 6 0.000000830 -0.000000126 0.000000476 12 6 0.000000427 0.000000115 0.000000380 13 6 0.000000010 0.000000354 0.000000106 14 6 -0.000000132 0.000000662 0.000000164 15 6 -0.000000577 0.000000763 -0.000000093 16 6 -0.000000111 0.000000382 0.000000038 17 6 0.000000044 0.000000238 0.000000080 18 6 -0.000000116 -0.000000173 -0.000000123 19 6 -0.000000304 -0.000001790 -0.000000880 20 6 -0.000000222 -0.000000498 -0.000000354 21 6 -0.000000110 -0.000000800 -0.000000419 22 6 -0.000000221 -0.000001049 -0.000000532 23 6 -0.000000359 -0.000001308 -0.000000805 24 6 -0.000000463 -0.000001149 -0.000000846 25 6 -0.000000398 -0.000000637 -0.000000526 26 6 0.000000019 0.000000547 0.000000232 27 6 -0.000000183 0.000000411 0.000000057 28 6 -0.000000165 0.000000597 0.000000136 29 6 -0.000000052 0.000000983 0.000000353 30 6 0.000000120 0.000001136 0.000000523 31 6 0.000000170 0.000000931 0.000000504 32 1 0.000000945 -0.000001052 0.000000231 33 1 0.000000889 0.000000216 0.000000725 34 1 -0.000000153 -0.000000106 -0.000000173 35 1 -0.000000006 0.000000907 0.000000369 36 1 -0.000000016 0.000000192 0.000000070 37 1 0.000000059 -0.000000563 -0.000000173 38 1 -0.000000046 -0.000001258 -0.000000520 39 1 -0.000000583 -0.000001316 -0.000000937 40 1 -0.000000485 -0.000000620 -0.000000578 41 1 -0.000000269 0.000000132 -0.000000147 42 1 -0.000000067 0.000001133 0.000000402 43 1 0.000000242 0.000001413 0.000000727 44 1 0.000000629 0.000000473 0.000000609 45 1 0.000000474 -0.000000030 0.000000347 46 1 -0.000000724 0.000000550 -0.000000294 47 1 -0.000000711 0.000000998 -0.000000090 48 1 -0.000000605 0.000000993 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000026 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 1.46D-11 DEPred=-7.16D-12 R=-2.03D+00 Trust test=-2.03D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.25867433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.825374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976753 6.695598 2 9 0 -1.994332 10.815297 2.800160 3 9 0 2.387437 9.359505 -0.035673 4 8 0 1.081008 8.426308 4.480075 5 7 0 1.111718 11.204393 5.090344 6 7 0 2.122923 10.931873 5.939921 7 7 0 2.690434 12.624087 4.552357 8 7 0 -0.489789 7.380847 6.490490 9 7 0 3.765620 4.212185 11.970148 10 6 0 3.042696 11.807999 5.577973 11 6 0 1.467063 12.210278 4.272050 12 6 0 -0.110325 10.433973 5.116348 13 6 0 -0.055212 9.193690 4.184461 14 6 0 -1.352947 8.342991 4.379184 15 6 0 -1.366347 7.119117 3.456258 16 6 0 -1.476125 7.894297 5.808608 17 6 0 -2.183972 7.277376 8.050632 18 6 0 -0.864729 7.031733 7.769226 19 6 0 2.980442 4.692235 11.259921 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115410 6.360093 10.059238 22 6 0 0.815454 5.786418 10.908635 23 6 0 2.015156 5.281925 10.387159 24 6 0 2.268655 5.359964 9.011455 25 6 0 1.327998 5.933004 8.170794 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978593 28 6 0 1.300304 9.719491 0.666066 29 6 0 0.336651 10.505361 0.054534 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894626 10.438574 2.108513 32 1 0 4.000346 11.863026 6.078371 33 1 0 0.811843 12.606947 3.508996 34 1 0 0.897434 7.979328 5.329611 35 1 0 -2.211483 8.977550 4.142627 36 1 0 -2.733962 7.070054 8.957439 37 1 0 -1.029295 6.766729 10.479633 38 1 0 0.623722 5.733873 11.974876 39 1 0 3.197009 4.969315 8.608652 40 1 0 1.518825 5.987098 7.104857 41 1 0 1.958421 8.674988 2.423762 42 1 0 0.460289 10.822971 -0.974646 43 1 0 -1.568517 11.481842 0.371004 44 1 0 -0.941634 11.084348 4.839496 45 1 0 -0.251108 10.109704 6.148897 46 1 0 -0.485587 6.498866 3.638247 47 1 0 -2.260923 6.517502 3.635829 48 1 0 -1.365834 7.427484 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441512 3.878645 5.595276 2.844491 0.000000 6 N 5.931749 5.179139 6.184661 3.081330 1.348549 7 N 7.626891 5.318736 5.639088 4.496312 2.190275 8 N 2.553697 5.260954 7.401643 2.757202 4.375470 9 N 9.342770 12.683328 13.135220 9.003731 10.161981 10 C 7.212069 5.837239 6.159342 4.060718 2.081057 11 C 6.590529 4.011694 5.246948 3.809297 1.344500 12 C 4.083905 3.009920 5.825514 2.419677 1.444857 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002831 5.874925 2.437470 3.842909 15 C 3.712540 3.806123 5.594981 2.957448 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519525 4.972828 5.919995 18 C 2.540625 6.346887 8.769922 4.068076 5.337961 19 C 8.183118 11.567533 12.236237 7.969784 9.163187 20 C 3.979654 7.629975 9.466836 4.744394 6.048686 21 C 4.695207 8.722007 10.824414 6.068585 7.047197 22 C 6.069208 9.946451 11.619636 6.954561 7.955799 23 C 6.759192 10.210619 11.198244 6.756731 7.996754 24 C 6.292589 9.301285 9.892470 5.598784 7.132388 25 C 4.977815 7.982379 8.955971 4.460827 6.109295 26 C 5.260946 2.372442 3.624015 2.357488 3.010148 27 C 6.418413 3.621645 2.346607 2.648172 3.654682 28 C 7.588211 4.075509 1.343088 4.033246 4.670625 29 C 7.835508 3.614969 2.350925 4.945901 5.142836 30 C 6.922659 2.342237 3.607737 4.796067 4.704444 31 C 5.602347 1.352646 4.066185 3.684650 3.674671 32 H 7.999573 6.912350 6.800781 4.784153 3.123167 33 H 6.771551 3.403980 5.058958 4.300371 2.134888 34 H 4.096395 4.775264 5.736834 0.977344 3.241020 35 H 2.843640 2.286194 6.225283 3.355329 4.111041 36 H 2.447688 7.244721 10.599358 6.036573 6.843715 37 H 4.419060 8.734787 11.356416 6.572844 7.302139 38 H 6.765842 10.809741 12.669222 7.976865 8.806901 39 H 7.118191 9.739820 9.729004 5.785621 7.456750 40 H 4.922034 7.360992 7.944481 3.609835 5.607509 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111788 43 H 7.364436 2.554682 4.507690 5.765478 5.434410 44 H 4.146595 2.310726 6.150208 3.359381 2.072098 45 H 3.494404 3.840668 6.765620 2.719066 2.043568 46 H 4.204349 4.648686 5.471308 2.622580 5.177060 47 H 3.462170 4.386394 6.569943 3.940151 5.954600 48 H 4.608858 3.467871 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442879 6.431310 0.000000 9 N 9.176943 11.266753 7.627291 0.000000 10 C 1.320828 1.357194 5.736795 9.953839 0.000000 11 C 2.201424 1.321532 5.663405 11.336383 2.085638 12 C 2.431784 3.599852 3.369546 10.035346 3.470243 13 C 3.293508 4.409257 2.965304 10.001553 4.286435 14 C 4.606505 5.891240 2.475556 10.044203 5.724077 15 C 5.734169 6.925576 3.169136 10.357300 6.776942 16 C 4.711396 6.427230 1.304398 8.888105 5.982474 17 C 6.029908 8.036484 2.305430 7.756007 7.345655 18 C 5.242471 7.366264 1.377543 6.858406 6.548455 19 C 8.244441 10.391813 6.482176 1.162487 9.106179 20 C 5.631024 7.867929 2.461142 5.389728 6.855030 21 C 6.548288 8.799780 3.730692 4.829853 7.728846 22 C 7.271403 9.522160 4.875025 3.508347 8.344819 23 C 7.191067 9.402566 5.085690 2.591201 8.171520 24 C 6.364096 8.533987 4.248322 3.508869 7.346094 25 C 5.531490 7.727865 2.867755 4.830974 6.646689 26 C 4.017563 4.363368 4.421440 11.335008 4.647094 27 C 4.389676 4.473327 5.177429 11.500560 4.769586 28 C 5.473584 5.047019 6.526684 12.813683 5.614679 29 C 6.165262 5.500882 7.201883 13.904810 6.287123 30 C 5.906970 5.407479 6.683474 13.777982 6.194163 31 C 4.901901 4.858137 5.358667 12.559365 5.423558 32 H 2.100222 2.150303 6.357758 9.659373 1.081906 33 H 3.230202 2.148954 6.155947 12.279574 3.145742 34 H 3.254508 5.039122 1.905310 8.155648 4.395743 35 H 5.082983 6.123226 3.320565 10.940957 6.138245 36 H 6.899884 8.926148 3.349440 7.712872 8.199921 37 H 6.920541 9.125658 4.072035 5.633697 8.125379 38 H 8.104782 10.336350 5.833603 3.491000 9.146957 39 H 6.620262 8.677884 4.888207 3.492308 7.481739 40 H 5.115936 7.206770 2.520816 5.645304 6.207772 41 H 4.181383 4.545562 4.920042 10.691869 4.576074 42 H 7.112486 6.226181 8.275212 14.906220 7.111675 43 H 6.703882 6.076768 7.445128 14.691531 6.962916 44 H 3.259707 3.955396 4.079935 10.964993 4.116297 45 H 2.521042 4.186136 2.760492 9.208789 3.749574 46 H 5.635031 6.959959 2.985498 9.629239 6.663198 47 H 6.634276 7.914944 3.468626 10.540141 7.738840 48 H 6.076772 6.932285 4.175760 11.318396 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380059 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207029 4.782692 4.811565 3.912246 4.669243 18 C 6.669694 4.379740 4.263791 3.667442 4.342919 19 C 10.375049 8.959011 8.918544 8.913518 9.256429 20 C 7.386586 5.359562 5.275882 4.929713 5.473906 21 C 8.379764 6.405364 6.522722 6.142181 6.763158 22 C 9.259311 7.483811 7.588286 7.339738 7.878722 23 C 9.257270 7.670901 7.619829 7.537241 7.927624 24 C 8.368472 6.824732 6.587692 6.593359 6.867902 25 C 7.390786 5.626468 5.332560 5.231807 5.558167 26 C 3.299842 2.514513 1.523586 2.534754 2.994815 27 C 3.724549 3.582690 2.532715 3.619721 3.661286 28 C 4.385767 4.722856 3.806966 4.766733 4.653831 29 C 4.687431 5.082012 4.350900 5.121835 5.092993 30 C 4.351268 4.392920 3.848364 4.420314 4.634084 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211507 6.628396 7.627683 33 H 1.081162 2.855834 3.585856 4.860542 5.904538 34 H 4.398165 2.662018 1.921868 2.469772 3.061718 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125478 5.740506 5.870848 4.948534 5.668842 37 H 8.625435 6.561861 6.816756 6.309106 7.040282 38 H 10.098940 8.346807 8.551132 8.270989 8.856982 39 H 8.615705 7.279913 6.927896 7.069101 7.210619 40 H 6.837795 5.136438 4.613950 4.607233 4.787271 41 H 4.019437 3.824102 2.724671 3.859930 3.813249 42 H 5.519604 6.130019 5.434766 6.172652 6.057066 43 H 4.996351 5.073721 4.697679 5.095525 5.347245 44 H 2.718737 1.091196 2.188471 2.810002 4.220994 45 H 3.299557 1.091388 2.176342 2.732619 4.175844 46 H 6.069166 4.220269 2.783100 2.168432 1.092506 47 H 6.834497 4.706990 3.511145 2.170116 1.092910 48 H 5.863052 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267217 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511699 7.359632 28 C 6.122551 8.522671 7.897233 11.845925 8.739209 29 C 6.573673 8.983931 8.545517 12.897393 9.538582 30 C 5.869204 8.214725 7.958900 12.719310 9.088071 31 C 4.527934 6.853055 6.606900 11.479757 7.760381 32 H 6.768701 7.947565 7.061822 8.905554 7.158325 33 H 5.721196 7.616147 7.214115 11.288150 8.079306 34 H 2.422901 4.170342 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603776 2.939272 37 H 4.825923 2.737532 2.728299 4.581524 2.162659 38 H 6.862919 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407309 40 H 3.779867 4.033610 2.685885 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050822 9.622082 13.914803 10.608962 43 H 6.515102 8.776845 8.662129 13.614709 9.866076 44 H 3.376579 5.133015 5.001292 9.872368 6.121694 45 H 2.554308 3.921051 3.532124 8.118771 4.475662 46 H 2.763849 4.791631 4.182425 8.565465 5.078068 47 H 2.689320 4.480382 4.393036 9.430285 5.579062 48 H 3.434345 5.703686 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029845 9.069990 9.021703 7.912356 6.702394 27 C 8.693030 9.599565 9.351458 8.128494 7.044657 28 C 10.075787 10.982457 10.709933 9.465131 8.405903 29 C 10.838898 11.845218 11.698923 10.508767 9.368185 30 C 10.323006 11.429358 11.445987 10.350501 9.120793 31 C 8.969683 10.099954 10.178105 9.135055 7.873466 32 H 7.941601 8.390480 8.112799 7.341086 6.832630 33 H 9.098828 10.063513 10.119933 9.215103 8.157224 34 H 5.100701 5.995088 5.839870 4.722001 3.527769 35 H 6.800801 8.069977 8.397398 7.540825 6.166305 36 H 2.928279 4.248911 5.272156 5.287107 4.290829 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243787 9.035667 8.656315 7.381282 6.398773 42 H 11.916179 12.911444 12.736225 11.525487 10.406910 43 H 11.054670 12.213224 12.312800 11.263156 10.000807 44 H 7.088508 8.245597 8.554957 7.776874 6.541034 45 H 5.419296 6.517934 6.812214 6.091262 4.901679 46 H 6.433150 7.420163 7.299484 6.144453 4.914598 47 H 6.774082 7.930465 8.086529 7.124207 5.812736 48 H 7.825949 8.928224 8.927637 7.816058 6.534590 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616417 5.599623 6.417010 7.180009 7.193855 33 H 3.148712 3.672843 4.081452 4.071336 3.593897 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294803 8.306128 9.593836 10.024556 9.210672 37 H 8.335373 9.139806 10.509611 11.159116 10.518765 38 H 10.049409 10.624559 12.009667 12.843055 12.381088 39 H 8.133792 8.164809 9.447028 10.583118 10.566923 40 H 5.881157 6.106800 7.445572 8.456908 8.301532 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651434 4.732409 5.437930 5.220944 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187475 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461392 0.000000 33 H 3.094387 4.161931 0.000000 34 H 4.431121 5.027108 4.973613 0.000000 35 H 2.829545 7.117577 4.765974 3.474297 0.000000 36 H 7.850979 8.752858 8.539055 5.212960 5.205184 37 H 9.142003 8.404799 9.278347 5.630755 6.814906 38 H 11.035611 9.150786 10.906222 7.019725 8.938901 39 H 9.429001 7.387213 9.488358 5.010023 8.078559 40 H 7.113637 6.460506 7.566535 2.739819 5.624305 41 H 3.368901 5.262054 4.237060 3.170741 4.520414 42 H 3.389606 7.959823 4.838306 6.929723 6.060564 43 H 2.135761 7.983207 4.096214 6.552580 4.572748 44 H 2.806689 5.154058 2.676419 3.641913 2.556705 45 H 4.104506 4.599345 3.786181 2.555167 3.024890 46 H 4.246021 7.406215 6.245694 2.639171 3.062187 47 H 4.424281 8.587440 6.821973 3.870536 2.512196 48 H 3.062408 7.870330 5.725510 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305422 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301680 4.959124 4.305557 0.000000 40 H 4.763513 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801418 10.082429 7.315667 5.415778 42 H 11.087559 12.242241 13.914588 11.558310 9.475471 43 H 9.723632 11.167248 13.133732 11.531786 9.223268 44 H 6.023659 7.103567 9.054920 8.290267 6.096530 45 H 4.826173 5.525969 7.338614 6.660593 4.587199 46 H 5.803038 6.868182 8.444831 6.372281 4.036950 47 H 5.371091 6.958209 8.858610 7.544194 5.157711 48 H 6.700424 8.105697 9.917319 8.081531 5.697117 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762103 4.404145 47 H 4.891494 6.870120 5.981904 4.903613 4.822736 48 H 3.550660 5.128922 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563035611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000024 -0.000001 0.000005 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3406. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3406. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3502 3355. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 0.000000602 0.000000294 2 9 0.000000317 0.000001082 0.000000667 3 9 -0.000000369 0.000000462 -0.000000042 4 8 -0.000000124 -0.000000018 -0.000000155 5 7 0.000000601 -0.000000233 0.000000440 6 7 0.000000650 -0.000000519 0.000000270 7 7 0.000000976 -0.000000443 0.000000498 8 7 -0.000000117 -0.000000016 -0.000000051 9 7 -0.000000497 -0.000002033 -0.000001183 10 6 0.000000850 -0.000000714 0.000000234 11 6 0.000000916 -0.000000052 0.000000624 12 6 0.000000502 0.000000200 0.000000360 13 6 0.000000102 0.000000286 0.000000257 14 6 -0.000000154 0.000000546 0.000000078 15 6 -0.000000579 0.000000832 -0.000000086 16 6 -0.000000095 0.000000476 0.000000134 17 6 -0.000000074 0.000000206 0.000000011 18 6 -0.000000207 -0.000000047 -0.000000251 19 6 -0.000000246 -0.000001829 -0.000000830 20 6 -0.000000209 -0.000000529 -0.000000369 21 6 -0.000000091 -0.000000713 -0.000000316 22 6 -0.000000151 -0.000001108 -0.000000522 23 6 -0.000000429 -0.000001270 -0.000000811 24 6 -0.000000454 -0.000001128 -0.000000826 25 6 -0.000000357 -0.000000773 -0.000000582 26 6 -0.000000032 0.000000563 0.000000257 27 6 -0.000000080 0.000000386 -0.000000006 28 6 -0.000000202 0.000000649 0.000000066 29 6 -0.000000043 0.000000969 0.000000392 30 6 0.000000171 0.000001120 0.000000527 31 6 0.000000077 0.000000971 0.000000406 32 1 0.000000917 -0.000001062 0.000000220 33 1 0.000000837 0.000000239 0.000000683 34 1 -0.000000198 -0.000000120 -0.000000131 35 1 -0.000000028 0.000000938 0.000000331 36 1 -0.000000008 0.000000144 0.000000026 37 1 0.000000062 -0.000000554 -0.000000178 38 1 -0.000000039 -0.000001252 -0.000000530 39 1 -0.000000592 -0.000001322 -0.000000925 40 1 -0.000000498 -0.000000611 -0.000000576 41 1 -0.000000274 0.000000123 -0.000000121 42 1 -0.000000066 0.000001125 0.000000418 43 1 0.000000247 0.000001407 0.000000743 44 1 0.000000564 0.000000448 0.000000593 45 1 0.000000473 0.000000036 0.000000356 46 1 -0.000000691 0.000000540 -0.000000273 47 1 -0.000000707 0.000001001 -0.000000090 48 1 -0.000000597 0.000000997 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000022 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= -9.09D-13 DEPred=-7.83D-12 R= 1.16D-01 Trust test= 1.16D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.74357747D-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= 1.87791269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 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2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 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0.00000 0.01503 D103 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.308432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976745 6.695595 2 9 0 -1.994332 10.815297 2.800161 3 9 0 2.387438 9.359508 -0.035672 4 8 0 1.081008 8.426307 4.480074 5 7 0 1.111717 11.204393 5.090345 6 7 0 2.122925 10.931870 5.939918 7 7 0 2.690431 12.624090 4.552358 8 7 0 -0.489788 7.380847 6.490490 9 7 0 3.765620 4.212188 11.970149 10 6 0 3.042697 11.807998 5.577970 11 6 0 1.467058 12.210282 4.272053 12 6 0 -0.110325 10.433972 5.116349 13 6 0 -0.055212 9.193689 4.184461 14 6 0 -1.352947 8.342990 4.379184 15 6 0 -1.366347 7.119117 3.456256 16 6 0 -1.476125 7.894296 5.808607 17 6 0 -2.183973 7.277369 8.050629 18 6 0 -0.864729 7.031731 7.769224 19 6 0 2.980442 4.692237 11.259922 20 6 0 0.122832 6.437034 8.679355 21 6 0 -0.115406 6.360104 10.059239 22 6 0 0.815459 5.786429 10.908636 23 6 0 2.015156 5.281927 10.387160 24 6 0 2.268650 5.359954 9.011454 25 6 0 1.327994 5.932994 8.170793 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185629 9.289129 1.978594 28 6 0 1.300305 9.719493 0.666067 29 6 0 0.336652 10.505364 0.054535 30 6 0 -0.781838 10.868904 0.796899 31 6 0 -0.894625 10.438575 2.108514 32 1 0 4.000348 11.863024 6.078366 33 1 0 0.811836 12.606953 3.509003 34 1 0 0.897434 7.979328 5.329611 35 1 0 -2.211482 8.977550 4.142627 36 1 0 -2.733964 7.070043 8.957435 37 1 0 -1.029287 6.766748 10.479634 38 1 0 0.623731 5.733893 11.974879 39 1 0 3.197001 4.969297 8.608651 40 1 0 1.518817 5.987079 7.104855 41 1 0 1.958422 8.674989 2.423762 42 1 0 0.460291 10.822975 -0.974645 43 1 0 -1.568516 11.481844 0.371005 44 1 0 -0.941634 11.084346 4.839498 45 1 0 -0.251107 10.109702 6.148898 46 1 0 -0.485586 6.498866 3.638245 47 1 0 -2.260921 6.517501 3.635827 48 1 0 -1.365833 7.427485 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916606 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441515 3.878644 5.595276 2.844492 0.000000 6 N 5.931755 5.179138 6.184656 3.081328 1.348549 7 N 7.626895 5.318733 5.639088 4.496315 2.190276 8 N 2.553697 5.260953 7.401643 2.757201 4.375469 9 N 9.342770 12.683327 13.135221 9.003730 10.161980 10 C 7.212074 5.837237 6.159338 4.060718 2.081057 11 C 6.590531 4.011692 5.246952 3.809301 1.344500 12 C 4.083908 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002831 5.874924 2.437470 3.842908 15 C 3.712538 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334060 9.519526 4.972829 5.919997 18 C 2.540625 6.346886 8.769922 4.068076 5.337962 19 C 8.183118 11.567532 12.236238 7.969784 9.163186 20 C 3.979654 7.629974 9.466836 4.744393 6.048686 21 C 4.695208 8.722003 10.824411 6.068581 7.047189 22 C 6.069209 9.946447 11.619634 6.954558 7.955791 23 C 6.759192 10.210618 11.198244 6.756731 7.996752 24 C 6.292588 9.301287 9.892473 5.598787 7.132394 25 C 4.977815 7.982382 8.955975 4.460831 6.109303 26 C 5.260947 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033247 4.670624 29 C 7.835509 3.614970 2.350925 4.945901 5.142835 30 C 6.922660 2.342237 3.607737 4.796067 4.704443 31 C 5.602348 1.352646 4.066185 3.684650 3.674671 32 H 7.999579 6.912347 6.800774 4.784152 3.123167 33 H 6.771552 3.403978 5.058967 4.300376 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241020 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244723 10.599358 6.036574 6.843720 37 H 4.419061 8.734779 11.356411 6.572837 7.302124 38 H 6.765843 10.809735 12.669218 7.976860 8.806889 39 H 7.118190 9.739825 9.729011 5.785627 7.456762 40 H 4.922033 7.360998 7.944489 3.609845 5.607525 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111787 43 H 7.364437 2.554682 4.507690 5.765478 5.434409 44 H 4.146598 2.310726 6.150209 3.359381 2.072097 45 H 3.494408 3.840669 6.765620 2.719066 2.043569 46 H 4.204347 4.648685 5.471307 2.622579 5.177060 47 H 3.462167 4.386395 6.569943 3.940151 5.954600 48 H 4.608856 3.467871 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442878 6.431309 0.000000 9 N 9.176942 11.266754 7.627291 0.000000 10 C 1.320828 1.357194 5.736794 9.953839 0.000000 11 C 2.201424 1.321532 5.663404 11.336383 2.085638 12 C 2.431784 3.599852 3.369544 10.035344 3.470243 13 C 3.293506 4.409257 2.965303 10.001552 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169137 10.357301 6.776941 16 C 4.711397 6.427231 1.304398 8.888105 5.982475 17 C 6.029913 8.036488 2.305430 7.756006 7.345660 18 C 5.242473 7.366265 1.377543 6.858406 6.548458 19 C 8.244441 10.391814 6.482176 1.162487 9.106180 20 C 5.631025 7.867930 2.461142 5.389728 6.855032 21 C 6.548281 8.799771 3.730690 4.829853 7.728838 22 C 7.271395 9.522153 4.875024 3.508347 8.344812 23 C 7.191066 9.402567 5.085690 2.591201 8.171521 24 C 6.364104 8.533997 4.248323 3.508869 7.346103 25 C 5.531499 7.727876 2.867756 4.830974 6.646700 26 C 4.017560 4.363368 4.421439 11.335007 4.647092 27 C 4.389671 4.473327 5.177429 11.500560 4.769582 28 C 5.473579 5.047018 6.526684 12.813683 5.614675 29 C 6.165258 5.500880 7.201883 13.904810 6.287119 30 C 5.906967 5.407476 6.683473 13.777982 6.194159 31 C 4.901898 4.858135 5.358666 12.559364 5.423555 32 H 2.100222 2.150303 6.357758 9.659374 1.081906 33 H 3.230202 2.148954 6.155946 12.279573 3.145742 34 H 3.254506 5.039124 1.905309 8.155647 4.395743 35 H 5.082982 6.123225 3.320565 10.940957 6.138244 36 H 6.899891 8.926153 3.349440 7.712871 8.199928 37 H 6.920527 9.125642 4.072032 5.633697 8.125365 38 H 8.104770 10.336337 5.833602 3.491000 9.146944 39 H 6.620276 8.677901 4.888209 3.492308 7.481755 40 H 5.115954 7.206790 2.520819 5.645304 6.207792 41 H 4.181379 4.545564 4.920042 10.691869 4.576071 42 H 7.112481 6.226179 8.275212 14.906220 7.111670 43 H 6.703879 6.076764 7.445127 14.691530 6.962912 44 H 3.259708 3.955396 4.079932 10.964990 4.116298 45 H 2.521044 4.186136 2.760489 9.208786 3.749575 46 H 5.635029 6.959960 2.985499 9.629241 6.663197 47 H 6.634275 7.914944 3.468628 10.540143 7.738840 48 H 6.076770 6.932285 4.175761 11.318397 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207031 4.782694 4.811566 3.912246 4.669242 18 C 6.669694 4.379739 4.263790 3.667442 4.342919 19 C 10.375048 8.959009 8.918543 8.913519 9.256431 20 C 7.386585 5.359561 5.275881 4.929713 5.473906 21 C 8.379755 6.405356 6.522718 6.142180 6.763160 22 C 9.259303 7.483804 7.588282 7.339737 7.878724 23 C 9.257269 7.670898 7.619828 7.537241 7.927625 24 C 8.368480 6.824736 6.587694 6.593360 6.867902 25 C 7.390795 5.626472 5.332563 5.231809 5.558166 26 C 3.299843 2.514513 1.523586 2.534754 2.994815 27 C 3.724553 3.582690 2.532715 3.619721 3.661286 28 C 4.385769 4.722856 3.806967 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627681 33 H 1.081162 2.855834 3.585859 4.860543 5.904541 34 H 4.398167 2.662017 1.921868 2.469772 3.061719 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125481 5.740509 5.870849 4.948534 5.668841 37 H 8.625419 6.561848 6.816749 6.309103 7.040284 38 H 10.098927 8.346796 8.551126 8.270987 8.856985 39 H 8.615720 7.279920 6.927902 7.069103 7.210619 40 H 6.837813 5.136449 4.613958 4.607236 4.787269 41 H 4.019442 3.824102 2.724671 3.859930 3.813249 42 H 5.519605 6.130019 5.434767 6.172652 6.057066 43 H 4.996350 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176342 2.732620 4.175844 46 H 6.069168 4.220269 2.783099 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227242 0.000000 21 C 4.719446 3.025700 2.501347 3.715870 1.402411 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428715 2.798527 24 C 5.541160 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511699 7.359632 28 C 6.122551 8.522672 7.897233 11.845925 8.739209 29 C 6.573673 8.983931 8.545517 12.897393 9.538582 30 C 5.869204 8.214725 7.958900 12.719309 9.088070 31 C 4.527934 6.853056 6.606899 11.479756 7.760380 32 H 6.768702 7.947571 7.061825 8.905556 7.158327 33 H 5.721196 7.616147 7.214115 11.288150 8.079305 34 H 2.422901 4.170342 3.155134 7.093129 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603775 2.939272 37 H 4.825921 2.737535 2.728299 4.581524 2.162659 38 H 6.862918 5.066089 4.646227 2.674004 3.406726 39 H 6.183361 5.881621 4.632053 2.674491 3.407309 40 H 3.779869 4.033608 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050822 9.622081 13.914803 10.608962 43 H 6.515102 8.776846 8.662128 13.614709 9.866076 44 H 3.376578 5.133015 5.001290 9.872365 6.121692 45 H 2.554308 3.921053 3.532123 8.118768 4.475660 46 H 2.763849 4.791630 4.182426 8.565467 5.078069 47 H 2.689320 4.480380 4.393035 9.430287 5.579062 48 H 3.434345 5.703685 5.399192 10.233747 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029841 9.069986 9.021703 7.912359 6.702397 27 C 8.693026 9.599562 9.351458 8.128498 7.044660 28 C 10.075784 10.982454 10.709933 9.465134 8.405906 29 C 10.838894 11.845214 11.698923 10.508770 9.368189 30 C 10.323002 11.429354 11.445986 10.350504 9.120796 31 C 8.969679 10.099950 10.178105 9.135058 7.873469 32 H 7.941594 8.390473 8.112801 7.341097 6.832642 33 H 9.098818 10.063505 10.119932 9.215111 8.157232 34 H 5.100697 5.995085 5.839869 4.722004 3.527772 35 H 6.800799 8.069976 8.397398 7.540827 6.166306 36 H 2.928282 4.248912 5.272154 5.287104 4.290826 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243783 9.035664 8.656315 7.381286 6.398776 42 H 11.916175 12.911441 12.736225 11.525490 10.406914 43 H 11.054665 12.213220 12.312799 11.263158 10.000810 44 H 7.088499 8.245589 8.554954 7.776877 6.541038 45 H 5.419287 6.517926 6.812211 6.091265 4.901684 46 H 6.433153 7.420167 7.299486 6.144454 4.914598 47 H 6.774086 7.930469 8.086530 7.124205 5.812734 48 H 7.825951 8.928226 8.927638 7.816058 6.534590 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616413 5.599617 6.417004 7.180003 7.193850 33 H 3.148717 3.672851 4.081460 4.071342 3.593900 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335366 9.139800 10.509605 11.159109 10.518758 38 H 10.049404 10.624554 12.009663 12.843050 12.381082 39 H 8.133798 8.164816 9.447034 10.583124 10.566929 40 H 5.881165 6.106808 7.445580 8.456915 8.301538 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651433 4.732408 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187475 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461389 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027108 4.973616 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850981 8.752867 8.539056 5.212961 5.205185 37 H 9.141996 8.404785 9.278330 5.630749 6.814902 38 H 11.035606 9.150774 10.906209 7.019720 8.938899 39 H 9.429007 7.387231 9.488372 5.010029 8.078561 40 H 7.113644 6.460527 7.566551 2.739829 5.624308 41 H 3.368901 5.262049 4.237068 3.170741 4.520414 42 H 3.389606 7.959816 4.838312 6.929723 6.060564 43 H 2.135761 7.983202 4.096215 6.552580 4.572748 44 H 2.806689 5.154059 2.676416 3.641912 2.556704 45 H 4.104507 4.599346 3.786180 2.555165 3.024890 46 H 4.246021 7.406212 6.245697 2.639172 3.062187 47 H 4.424281 8.587439 6.821975 3.870536 2.512196 48 H 3.062408 7.870328 5.725514 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305429 0.000000 38 H 4.707906 2.456626 0.000000 39 H 6.301677 4.959124 4.305557 0.000000 40 H 4.763508 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801412 10.082424 7.315673 5.415786 42 H 11.087559 12.242235 13.914583 11.558316 9.475478 43 H 9.723633 11.167241 13.133726 11.531792 9.223275 44 H 6.023661 7.103553 9.054909 8.290274 6.096540 45 H 4.826177 5.525954 7.338603 6.660600 4.587211 46 H 5.803036 6.868185 8.444835 6.372280 4.036947 47 H 5.371088 6.958214 8.858615 7.544192 5.157705 48 H 6.700422 8.105698 9.917321 8.081532 5.697117 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477847 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490509 6.393070 6.056208 4.762102 4.404145 47 H 4.891494 6.870120 5.981905 4.903613 4.822736 48 H 3.550661 5.128922 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562450925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000011 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2840 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2449 1405. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000031 0.000000648 0.000000193 2 9 0.000000329 0.000001086 0.000000644 3 9 -0.000000324 0.000000460 -0.000000085 4 8 -0.000000161 0.000000002 -0.000000049 5 7 0.000000692 -0.000000113 0.000000441 6 7 0.000000657 -0.000000511 0.000000204 7 7 0.000001015 -0.000000424 0.000000489 8 7 -0.000000278 0.000000075 -0.000000195 9 7 -0.000000415 -0.000002086 -0.000001103 10 6 0.000000877 -0.000000765 0.000000396 11 6 0.000000728 -0.000000129 0.000000504 12 6 0.000000453 0.000000189 0.000000395 13 6 0.000000019 0.000000365 0.000000073 14 6 -0.000000178 0.000000657 0.000000188 15 6 -0.000000568 0.000000805 -0.000000071 16 6 -0.000000130 0.000000365 0.000000006 17 6 -0.000000065 0.000000175 0.000000072 18 6 -0.000000075 -0.000000162 -0.000000080 19 6 -0.000000483 -0.000001673 -0.000001049 20 6 -0.000000198 -0.000000538 -0.000000308 21 6 -0.000000077 -0.000000712 -0.000000405 22 6 -0.000000169 -0.000001117 -0.000000555 23 6 -0.000000280 -0.000001359 -0.000000723 24 6 -0.000000438 -0.000001141 -0.000000757 25 6 -0.000000444 -0.000000717 -0.000000556 26 6 0.000000047 0.000000563 0.000000187 27 6 -0.000000262 0.000000441 0.000000124 28 6 -0.000000164 0.000000581 0.000000172 29 6 -0.000000037 0.000000989 0.000000315 30 6 0.000000075 0.000001149 0.000000568 31 6 0.000000238 0.000000848 0.000000547 32 1 0.000000933 -0.000001053 0.000000228 33 1 0.000000864 0.000000230 0.000000684 34 1 -0.000000106 -0.000000134 -0.000000176 35 1 -0.000000002 0.000000870 0.000000354 36 1 -0.000000026 0.000000164 0.000000080 37 1 0.000000063 -0.000000573 -0.000000178 38 1 -0.000000057 -0.000001265 -0.000000533 39 1 -0.000000588 -0.000001299 -0.000000937 40 1 -0.000000474 -0.000000591 -0.000000580 41 1 -0.000000279 0.000000140 -0.000000157 42 1 -0.000000065 0.000001139 0.000000381 43 1 0.000000233 0.000001424 0.000000718 44 1 0.000000625 0.000000434 0.000000609 45 1 0.000000492 0.000000038 0.000000325 46 1 -0.000000725 0.000000544 -0.000000289 47 1 -0.000000703 0.000000996 -0.000000100 48 1 -0.000000599 0.000000987 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000604 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 0.000000026 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 5.14D-11 DEPred=-1.31D-12 R=-3.93D+01 Trust test=-3.93D+01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.05876063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 -0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96622 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 -0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 -0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 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0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.753693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976750 6.695598 2 9 0 -1.994332 10.815300 2.800161 3 9 0 2.387432 9.359500 -0.035675 4 8 0 1.081007 8.426309 4.480075 5 7 0 1.111721 11.204391 5.090344 6 7 0 2.122923 10.931871 5.939925 7 7 0 2.690444 12.624077 4.552355 8 7 0 -0.489789 7.380850 6.490491 9 7 0 3.765623 4.212191 11.970148 10 6 0 3.042701 11.807992 5.577975 11 6 0 1.467072 12.210272 4.272046 12 6 0 -0.110323 10.433975 5.116347 13 6 0 -0.055213 9.193691 4.184461 14 6 0 -1.352949 8.342993 4.379186 15 6 0 -1.366351 7.119120 3.456259 16 6 0 -1.476126 7.894299 5.808610 17 6 0 -2.183974 7.277373 8.050632 18 6 0 -0.864729 7.031733 7.769226 19 6 0 2.980444 4.692240 11.259922 20 6 0 0.122832 6.437035 8.679356 21 6 0 -0.115418 6.360078 10.059236 22 6 0 0.815447 5.786404 10.908633 23 6 0 2.015157 5.281929 10.387159 24 6 0 2.268663 5.359983 9.011458 25 6 0 1.328005 5.933022 8.170797 26 6 0 0.069226 9.646552 2.735066 27 6 0 1.185625 9.289126 1.978592 28 6 0 1.300300 9.719488 0.666064 29 6 0 0.336648 10.505359 0.054533 30 6 0 -0.781841 10.868903 0.796897 31 6 0 -0.894627 10.438575 2.108513 32 1 0 4.000350 11.863018 6.078376 33 1 0 0.811855 12.606940 3.508989 34 1 0 0.897432 7.979330 5.329611 35 1 0 -2.211484 8.977554 4.142630 36 1 0 -2.733965 7.070049 8.957438 37 1 0 -1.029309 6.766700 10.479630 38 1 0 0.623710 5.733847 11.974873 39 1 0 3.197023 4.969347 8.608656 40 1 0 1.518838 5.987127 7.104862 41 1 0 1.958418 8.674985 2.423761 42 1 0 0.460286 10.822968 -0.974648 43 1 0 -1.568518 11.481843 0.371004 44 1 0 -0.941631 11.084352 4.839494 45 1 0 -0.251108 10.109707 6.148896 46 1 0 -0.485591 6.498869 3.638247 47 1 0 -2.260926 6.517505 3.635832 48 1 0 -1.365839 7.427488 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916607 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441516 3.878647 5.595278 2.844489 0.000000 6 N 5.931751 5.179141 6.184667 3.081330 1.348549 7 N 7.626897 5.318739 5.639086 4.496307 2.190275 8 N 2.553697 5.260954 7.401642 2.757201 4.375468 9 N 9.342770 12.683328 13.135219 9.003730 10.161977 10 C 7.212071 5.837242 6.159347 4.060716 2.081057 11 C 6.590535 4.011697 5.246944 3.809291 1.344500 12 C 4.083910 3.009920 5.825514 2.419677 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712537 3.806122 5.594980 2.957448 5.049804 16 C 1.734592 4.225109 7.157483 2.930352 4.262577 17 C 1.713029 6.334061 9.519525 4.972829 5.919998 18 C 2.540625 6.346888 8.769922 4.068077 5.337962 19 C 8.183119 11.567532 12.236236 7.969784 9.163183 20 C 3.979654 7.629975 9.466836 4.744394 6.048685 21 C 4.695207 8.722012 10.824418 6.068590 7.047207 22 C 6.069208 9.946455 11.619640 6.954565 7.955806 23 C 6.759193 10.210619 11.198243 6.756731 7.996750 24 C 6.292590 9.301280 9.892464 5.598778 7.132374 25 C 4.977816 7.982374 8.955966 4.460821 6.109281 26 C 5.260947 2.372442 3.624015 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648172 3.654683 28 C 7.588211 4.075509 1.343088 4.033247 4.670627 29 C 7.835509 3.614970 2.350925 4.945901 5.142838 30 C 6.922660 2.342237 3.607737 4.796067 4.704446 31 C 5.602349 1.352646 4.066185 3.684650 3.674673 32 H 7.999574 6.912352 6.800788 4.784151 3.123167 33 H 6.771559 3.403983 5.058948 4.300364 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241017 35 H 2.843641 2.286194 6.225282 3.355329 4.111041 36 H 2.447687 7.244724 10.599357 6.036575 6.843720 37 H 4.419059 8.734797 11.356424 6.572853 7.302158 38 H 6.765842 10.809748 12.669228 7.976871 8.806915 39 H 7.118192 9.739813 9.728995 5.785611 7.456727 40 H 4.922035 7.360983 7.944471 3.609822 5.607484 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111790 43 H 7.364438 2.554682 4.507690 5.765478 5.434412 44 H 4.146603 2.310725 6.150208 3.359381 2.072098 45 H 3.494408 3.840667 6.765621 2.719067 2.043568 46 H 4.204347 4.648684 5.471305 2.622580 5.177059 47 H 3.462165 4.386394 6.569942 3.940151 5.954600 48 H 4.608855 3.467870 4.877592 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442875 6.431305 0.000000 9 N 9.176936 11.266743 7.627291 0.000000 10 C 1.320828 1.357194 5.736790 9.953828 0.000000 11 C 2.201424 1.321532 5.663402 11.336376 2.085638 12 C 2.431783 3.599852 3.369546 10.035345 3.470243 13 C 3.293509 4.409255 2.965304 10.001553 4.286435 14 C 4.606504 5.891239 2.475556 10.044203 5.724076 15 C 5.734170 6.925573 3.169137 10.357302 6.776942 16 C 4.711395 6.427230 1.304398 8.888105 5.982472 17 C 6.029909 8.036488 2.305430 7.756007 7.345656 18 C 5.242470 7.366263 1.377543 6.858406 6.548453 19 C 8.244435 10.391804 6.482176 1.162487 9.106170 20 C 5.631021 7.867926 2.461142 5.389728 6.855026 21 C 6.548297 8.799789 3.730693 4.829853 7.728854 22 C 7.271409 9.522167 4.875026 3.508347 8.344825 23 C 7.191061 9.402558 5.085691 2.591201 8.171512 24 C 6.364079 8.533965 4.248321 3.508870 7.346071 25 C 5.531472 7.727845 2.867754 4.830974 6.646667 26 C 4.017566 4.363368 4.421439 11.335007 4.647097 27 C 4.389681 4.473325 5.177428 11.500559 4.769589 28 C 5.473590 5.047018 6.526684 12.813682 5.614684 29 C 6.165268 5.500884 7.201883 13.904809 6.287129 30 C 5.906975 5.407482 6.683473 13.777981 6.194167 31 C 4.901904 4.858139 5.358667 12.559364 5.423561 32 H 2.100222 2.150303 6.357753 9.659360 1.081906 33 H 3.230202 2.148954 6.155945 12.279567 3.145742 34 H 3.254506 5.039117 1.905310 8.155647 4.395738 35 H 5.082982 6.123226 3.320565 10.940957 6.138245 36 H 6.899886 8.926153 3.349440 7.712873 8.199924 37 H 6.920560 9.125679 4.072037 5.633696 8.125399 38 H 8.104795 10.336365 5.833604 3.491000 9.146970 39 H 6.620235 8.677851 4.888206 3.492308 7.481705 40 H 5.115906 7.206737 2.520813 5.645303 6.207738 41 H 4.181388 4.545558 4.920041 10.691868 4.576076 42 H 7.112492 6.226183 8.275211 14.906219 7.111681 43 H 6.703886 6.076772 7.445128 14.691530 6.962921 44 H 3.259707 3.955398 4.079936 10.964993 4.116298 45 H 2.521041 4.186136 2.760492 9.208789 3.749573 46 H 5.635031 6.959955 2.985500 9.629242 6.663196 47 H 6.634275 7.914942 3.468627 10.540143 7.738839 48 H 6.076774 6.932283 4.175761 11.318398 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380056 1.552338 0.000000 14 C 4.787467 2.541600 1.563881 0.000000 15 C 5.883334 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965569 2.518982 1.503247 2.479215 17 C 7.207034 4.782697 4.811567 3.912246 4.669241 18 C 6.669695 4.379743 4.263792 3.667442 4.342919 19 C 10.375042 8.959011 8.918543 8.913519 9.256431 20 C 7.386584 5.359564 5.275882 4.929713 5.473906 21 C 8.379774 6.405374 6.522728 6.142183 6.763157 22 C 9.259319 7.483819 7.588290 7.339739 7.878721 23 C 9.257265 7.670901 7.619829 7.537241 7.927626 24 C 8.368455 6.824725 6.587687 6.593358 6.867905 25 C 7.390769 5.626459 5.332554 5.231806 5.558170 26 C 3.299839 2.514513 1.523586 2.534754 2.994815 27 C 3.724545 3.582690 2.532715 3.619720 3.661285 28 C 4.385763 4.722856 3.806966 4.766733 4.653830 29 C 4.687430 5.082012 4.350900 5.121834 5.092991 30 C 4.351269 4.392920 3.848364 4.420314 4.634083 31 C 3.660247 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211507 6.628396 7.627683 33 H 1.081162 2.855834 3.585853 4.860541 5.904535 34 H 4.398159 2.662018 1.921868 2.469773 3.061719 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125485 5.740512 5.870850 4.948534 5.668840 37 H 8.625456 6.561878 6.816766 6.309110 7.040279 38 H 10.098955 8.346819 8.551139 8.270991 8.856981 39 H 8.615678 7.279899 6.927888 7.069099 7.210625 40 H 6.837767 5.136421 4.613939 4.607231 4.787278 41 H 4.019432 3.824103 2.724671 3.859930 3.813248 42 H 5.519604 6.130019 5.434766 6.172652 6.057065 43 H 4.996353 5.073721 4.697679 5.095524 5.347244 44 H 2.718739 1.091196 2.188471 2.810003 4.220994 45 H 3.299558 1.091388 2.176342 2.732619 4.175844 46 H 6.069161 4.220269 2.783099 2.168432 1.092506 47 H 6.834496 4.706990 3.511145 2.170116 1.092910 48 H 5.863050 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719448 3.025698 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772229 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541159 4.942221 3.762451 2.451143 2.423824 25 C 4.158088 3.762408 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280738 6.755625 27 C 4.868212 7.229869 6.544556 10.511699 7.359632 28 C 6.122551 8.522671 7.897233 11.845924 8.739209 29 C 6.573673 8.983931 8.545518 12.897393 9.538582 30 C 5.869204 8.214726 7.958901 12.719309 9.088071 31 C 4.527935 6.853057 6.606900 11.479757 7.760381 32 H 6.768699 7.947565 7.061819 8.905542 7.158319 33 H 5.721197 7.616154 7.214117 11.288145 8.079306 34 H 2.422901 4.170343 3.155135 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603777 2.939273 37 H 4.825925 2.737530 2.728300 4.581524 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183359 5.881624 4.632053 2.674491 3.407310 40 H 3.779866 4.033613 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746001 6.892770 42 H 7.638022 10.050822 9.622082 13.914802 10.608962 43 H 6.515103 8.776847 8.662129 13.614709 9.866077 44 H 3.376582 5.133022 5.001296 9.872368 6.121697 45 H 2.554309 3.921056 3.532127 8.118772 4.475665 46 H 2.763849 4.791630 4.182425 8.565467 5.078069 47 H 2.689319 4.480377 4.393034 9.430287 5.579061 48 H 3.434345 5.703684 5.399192 10.233747 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029850 9.069994 9.021703 7.912351 6.702388 27 C 8.693034 9.599569 9.351457 8.128489 7.044651 28 C 10.075792 10.982461 10.709932 9.465126 8.405897 29 C 10.838903 11.845222 11.698923 10.508762 9.368180 30 C 10.323010 11.429362 11.445986 10.350496 9.120788 31 C 8.969688 10.099958 10.178105 9.135050 7.873461 32 H 7.941608 8.390484 8.112789 7.341061 6.832606 33 H 9.098839 10.063521 10.119929 9.215088 8.157209 34 H 5.100705 5.995092 5.839869 4.721996 3.527762 35 H 6.800802 8.069979 8.397398 7.540824 6.166303 36 H 2.928277 4.248909 5.272157 5.287110 4.290832 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243791 9.035671 8.656314 7.381277 6.398767 42 H 11.916183 12.911448 12.736224 11.525482 10.406905 43 H 11.054675 12.213228 12.312800 11.263151 10.000802 44 H 7.088519 8.245606 8.554958 7.776868 6.541027 45 H 5.419307 6.517943 6.812215 6.091255 4.901671 46 H 6.433149 7.420163 7.299487 6.144459 4.914603 47 H 6.774077 7.930462 8.086530 7.124212 5.812742 48 H 7.825949 8.928224 8.927638 7.816061 6.534594 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616420 5.599627 6.417017 7.180016 7.193860 33 H 3.148706 3.672834 4.081443 4.071330 3.593895 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335383 9.139814 10.509620 11.159124 10.518774 38 H 10.049416 10.624565 12.009674 12.843062 12.381095 39 H 8.133783 8.164800 9.447019 10.583109 10.566915 40 H 5.881147 6.106789 7.445562 8.456898 8.301522 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991593 4.930176 4.986490 4.051486 45 H 3.459966 4.486535 5.711443 6.135411 5.431570 46 H 3.321365 3.651431 4.732406 5.437927 5.220941 47 H 4.003989 4.723033 5.635117 5.956179 5.402027 48 H 2.662833 3.187475 3.923729 4.232046 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461396 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027104 4.973607 0.000000 35 H 2.829545 7.117576 4.765975 3.474297 0.000000 36 H 7.850981 8.752859 8.539064 5.212961 5.205184 37 H 9.142013 8.404818 9.278369 5.630763 6.814909 38 H 11.035618 9.150799 10.906237 7.019731 8.938904 39 H 9.428993 7.387175 9.488333 5.010015 8.078556 40 H 7.113628 6.460470 7.566509 2.739805 5.624303 41 H 3.368901 5.262058 4.237050 3.170741 4.520414 42 H 3.389606 7.959830 4.838301 6.929723 6.060564 43 H 2.135761 7.983213 4.096214 6.552580 4.572748 44 H 2.806688 5.154058 2.676422 3.641913 2.556706 45 H 4.104506 4.599344 3.786182 2.555167 3.024888 46 H 4.246019 7.406213 6.245687 2.639173 3.062187 47 H 4.424281 8.587439 6.821971 3.870536 2.512196 48 H 3.062407 7.870332 5.725506 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305415 0.000000 38 H 4.707900 2.456625 0.000000 39 H 6.301684 4.959123 4.305557 0.000000 40 H 4.763517 4.299982 4.958066 2.472565 0.000000 41 H 8.202635 8.801426 10.082435 7.315657 5.415766 42 H 11.087559 12.242250 13.914595 11.558302 9.475462 43 H 9.723634 11.167258 13.133739 11.531778 9.223260 44 H 6.023666 7.103586 9.054934 8.290255 6.096516 45 H 4.826179 5.525988 7.338628 6.660580 4.587183 46 H 5.803036 6.868179 8.444829 6.372288 4.036959 47 H 5.371086 6.958201 8.858604 7.544203 5.157722 48 H 6.700421 8.105695 9.917318 8.081536 5.697123 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562572 7.194422 6.082957 1.772368 0.000000 46 H 3.490507 6.393068 6.056207 4.762103 4.404145 47 H 4.891493 6.870119 5.981904 4.903615 4.822735 48 H 3.550660 5.128921 4.541798 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563638163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000019 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2738. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2738. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 0.000000618 0.000000279 2 9 0.000000278 0.000001093 0.000000673 3 9 -0.000000386 0.000000474 -0.000000028 4 8 -0.000000117 -0.000000012 -0.000000164 5 7 0.000000614 -0.000000168 0.000000335 6 7 0.000000722 -0.000000575 0.000000370 7 7 0.000000887 -0.000000499 0.000000513 8 7 -0.000000141 -0.000000006 -0.000000077 9 7 -0.000000440 -0.000002065 -0.000001130 10 6 0.000000847 -0.000000689 0.000000213 11 6 0.000000965 0.000000050 0.000000585 12 6 0.000000444 0.000000128 0.000000388 13 6 0.000000097 0.000000285 0.000000246 14 6 -0.000000142 0.000000618 0.000000106 15 6 -0.000000560 0.000000787 -0.000000090 16 6 -0.000000055 0.000000429 0.000000118 17 6 -0.000000057 0.000000197 0.000000011 18 6 -0.000000235 -0.000000065 -0.000000199 19 6 -0.000000486 -0.000001693 -0.000001045 20 6 -0.000000218 -0.000000521 -0.000000366 21 6 -0.000000094 -0.000000725 -0.000000280 22 6 -0.000000014 -0.000001154 -0.000000571 23 6 -0.000000336 -0.000001323 -0.000000727 24 6 -0.000000476 -0.000001158 -0.000000685 25 6 -0.000000304 -0.000000795 -0.000000577 26 6 -0.000000026 0.000000561 0.000000296 27 6 -0.000000058 0.000000386 -0.000000038 28 6 -0.000000198 0.000000647 0.000000068 29 6 -0.000000057 0.000000969 0.000000409 30 6 0.000000191 0.000001119 0.000000475 31 6 0.000000096 0.000000991 0.000000398 32 1 0.000000911 -0.000001069 0.000000222 33 1 0.000000840 0.000000219 0.000000700 34 1 -0.000000207 -0.000000112 -0.000000128 35 1 -0.000000038 0.000000921 0.000000336 36 1 0.000000009 0.000000157 0.000000029 37 1 0.000000054 -0.000000528 -0.000000181 38 1 -0.000000050 -0.000001235 -0.000000556 39 1 -0.000000624 -0.000001313 -0.000000938 40 1 -0.000000511 -0.000000612 -0.000000597 41 1 -0.000000262 0.000000118 -0.000000124 42 1 -0.000000068 0.000001122 0.000000431 43 1 0.000000249 0.000001402 0.000000749 44 1 0.000000583 0.000000456 0.000000569 45 1 0.000000469 0.000000019 0.000000384 46 1 -0.000000704 0.000000542 -0.000000277 47 1 -0.000000715 0.000001005 -0.000000090 48 1 -0.000000598 0.000001003 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000032 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -2.77D-11 DEPred=-4.75D-12 R= 5.84D+00 Trust test= 5.84D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.55118572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -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 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.121500D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976749 6.695596 2 9 0 -1.994332 10.815295 2.800160 3 9 0 2.387440 9.359510 -0.035670 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111715 11.204394 5.090345 6 7 0 2.122924 10.931873 5.939917 7 7 0 2.690427 12.624093 4.552358 8 7 0 -0.489788 7.380846 6.490490 9 7 0 3.765618 4.212182 11.970148 10 6 0 3.042694 11.808002 5.577969 11 6 0 1.467055 12.210284 4.272053 12 6 0 -0.110326 10.433972 5.116349 13 6 0 -0.055211 9.193689 4.184461 14 6 0 -1.352946 8.342989 4.379184 15 6 0 -1.366345 7.119116 3.456257 16 6 0 -1.476124 7.894295 5.808608 17 6 0 -2.183972 7.277373 8.050631 18 6 0 -0.864728 7.031732 7.769225 19 6 0 2.980440 4.692233 11.259921 20 6 0 0.122833 6.437033 8.679356 21 6 0 -0.115404 6.360107 10.059240 22 6 0 0.815460 5.786431 10.908637 23 6 0 2.015155 5.281924 10.387159 24 6 0 2.268647 5.359948 9.011453 25 6 0 1.327992 5.932989 8.170792 26 6 0 0.069229 9.646552 2.735067 27 6 0 1.185630 9.289130 1.978594 28 6 0 1.300307 9.719494 0.666067 29 6 0 0.336653 10.505363 0.054536 30 6 0 -0.781838 10.868903 0.796898 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000346 11.863029 6.078364 33 1 0 0.811831 12.606955 3.509003 34 1 0 0.897434 7.979328 5.329611 35 1 0 -2.211482 8.977549 4.142626 36 1 0 -2.733963 7.070048 8.957437 37 1 0 -1.029283 6.766755 10.479635 38 1 0 0.623734 5.733898 11.974880 39 1 0 3.196996 4.969288 8.608649 40 1 0 1.518813 5.987072 7.104854 41 1 0 1.958424 8.674991 2.423763 42 1 0 0.460292 10.822974 -0.974645 43 1 0 -1.568516 11.481842 0.371004 44 1 0 -0.941636 11.084346 4.839497 45 1 0 -0.251108 10.109702 6.148898 46 1 0 -0.485584 6.498866 3.638246 47 1 0 -2.260920 6.517500 3.635827 48 1 0 -1.365831 7.427484 2.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441512 3.878644 5.595275 2.844492 0.000000 6 N 5.931753 5.179138 6.184654 3.081328 1.348549 7 N 7.626892 5.318733 5.639088 4.496316 2.190276 8 N 2.553697 5.260954 7.401643 2.757201 4.375470 9 N 9.342769 12.683328 13.135221 9.003731 10.161984 10 C 7.212071 5.837236 6.159336 4.060719 2.081057 11 C 6.590528 4.011691 5.246952 3.809302 1.344501 12 C 4.083905 3.009920 5.825513 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712540 3.806123 5.594982 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972828 5.919995 18 C 2.540625 6.346886 8.769923 4.068076 5.337962 19 C 8.183118 11.567533 12.236238 7.969785 9.163190 20 C 3.979654 7.629974 9.466836 4.744394 6.048687 21 C 4.695208 8.722002 10.824410 6.068580 7.047188 22 C 6.069209 9.946447 11.619633 6.954557 7.955791 23 C 6.759192 10.210619 11.198244 6.756731 7.996756 24 C 6.292588 9.301289 9.892474 5.598789 7.132400 25 C 4.977815 7.982383 8.955976 4.460833 6.109308 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033246 4.670624 29 C 7.835509 3.614970 2.350925 4.945901 5.142834 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602347 1.352646 4.066185 3.684650 3.674670 32 H 7.999577 6.912347 6.800771 4.784152 3.123166 33 H 6.771548 3.403977 5.058968 4.300378 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241021 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036574 6.843717 37 H 4.419061 8.734778 11.356409 6.572836 7.302121 38 H 6.765843 10.809735 12.669216 7.976858 8.806888 39 H 7.118190 9.739828 9.729013 5.785630 7.456770 40 H 4.922032 7.361000 7.944491 3.609848 5.607533 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869205 4.502709 2.595631 5.990264 6.111786 43 H 7.364436 2.554682 4.507690 5.765478 5.434408 44 H 4.146594 2.310726 6.150209 3.359381 2.072097 45 H 3.494405 3.840669 6.765620 2.719066 2.043569 46 H 4.204349 4.648685 5.471308 2.622579 5.177060 47 H 3.462170 4.386394 6.569944 3.940151 5.954600 48 H 4.608858 3.467871 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431312 0.000000 9 N 9.176948 11.266761 7.627291 0.000000 10 C 1.320828 1.357194 5.736797 9.953846 0.000000 11 C 2.201424 1.321532 5.663406 11.336388 2.085638 12 C 2.431784 3.599852 3.369545 10.035346 3.470243 13 C 3.293506 4.409258 2.965303 10.001553 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925577 3.169136 10.357299 6.776942 16 C 4.711397 6.427231 1.304398 8.888104 5.982475 17 C 6.029912 8.036486 2.305430 7.756006 7.345659 18 C 5.242474 7.366266 1.377543 6.858405 6.548459 19 C 8.244445 10.391820 6.482175 1.162487 9.106186 20 C 5.631027 7.867933 2.461142 5.389728 6.855034 21 C 6.548280 8.799771 3.730690 4.829853 7.728838 22 C 7.271396 9.522154 4.875023 3.508347 8.344813 23 C 7.191071 9.402572 5.085690 2.591201 8.171527 24 C 6.364111 8.534005 4.248323 3.508869 7.346112 25 C 5.531506 7.727883 2.867757 4.830973 6.646707 26 C 4.017559 4.363368 4.421440 11.335008 4.647091 27 C 4.389670 4.473327 5.177429 11.500560 4.769581 28 C 5.473578 5.047017 6.526684 12.813683 5.614673 29 C 6.165257 5.500879 7.201883 13.904810 6.287117 30 C 5.906966 5.407475 6.683474 13.777982 6.194157 31 C 4.901898 4.858134 5.358667 12.559365 5.423554 32 H 2.100222 2.150303 6.357760 9.659383 1.081906 33 H 3.230202 2.148954 6.155947 12.279578 3.145742 34 H 3.254508 5.039126 1.905309 8.155648 4.395744 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899889 8.926150 3.349440 7.712871 8.199926 37 H 6.920524 9.125638 4.072032 5.633697 8.125362 38 H 8.104770 10.336337 5.833601 3.491000 9.146944 39 H 6.620286 8.677912 4.888209 3.492308 7.481767 40 H 5.115964 7.206800 2.520819 5.645304 6.207803 41 H 4.181377 4.545564 4.920042 10.691869 4.576069 42 H 7.112480 6.226177 8.275212 14.906220 7.111668 43 H 6.703879 6.076763 7.445128 14.691531 6.962910 44 H 3.259708 3.955395 4.079933 10.964992 4.116298 45 H 2.521044 4.186136 2.760491 9.208788 3.749575 46 H 5.635030 6.959961 2.985498 9.629238 6.663197 47 H 6.634275 7.914944 3.468627 10.540140 7.738840 48 H 6.076770 6.932285 4.175760 11.318395 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207028 4.782692 4.811565 3.912246 4.669243 18 C 6.669694 4.379739 4.263790 3.667442 4.342919 19 C 10.375053 8.959011 8.918544 8.913518 9.256429 20 C 7.386587 5.359561 5.275881 4.929713 5.473906 21 C 8.379754 6.405355 6.522717 6.142180 6.763160 22 C 9.259303 7.483804 7.588281 7.339737 7.878724 23 C 9.257273 7.670900 7.619828 7.537241 7.927624 24 C 8.368486 6.824739 6.587696 6.593360 6.867900 25 C 7.390801 5.626476 5.332565 5.231809 5.558164 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724553 3.582690 2.532715 3.619721 3.661287 28 C 4.385769 4.722856 3.806967 4.766733 4.653832 29 C 4.687432 5.082012 4.350900 5.121835 5.092994 30 C 4.351267 4.392920 3.848365 4.420314 4.634085 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585860 4.860543 5.904541 34 H 4.398168 2.662018 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125478 5.740507 5.870848 4.948534 5.668842 37 H 8.625415 6.561845 6.816747 6.309103 7.040285 38 H 10.098926 8.346795 8.551125 8.270987 8.856985 39 H 8.615729 7.279925 6.927904 7.069103 7.210616 40 H 6.837822 5.136455 4.613961 4.607236 4.787266 41 H 4.019442 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434767 6.172652 6.057067 43 H 4.996349 5.073721 4.697679 5.095525 5.347246 44 H 2.718735 1.091196 2.188471 2.810000 4.220992 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069169 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468769 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715869 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762405 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511700 7.359632 28 C 6.122551 8.522671 7.897233 11.845925 8.739209 29 C 6.573673 8.983931 8.545517 12.897394 9.538582 30 C 5.869204 8.214725 7.958900 12.719310 9.088071 31 C 4.527934 6.853055 6.606899 11.479757 7.760381 32 H 6.768703 7.947570 7.061826 8.905563 7.158331 33 H 5.721195 7.616145 7.214114 11.288153 8.079306 34 H 2.422900 4.170342 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825921 2.737535 2.728299 4.581524 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183361 5.881620 4.632053 2.674490 3.407309 40 H 3.779868 4.033607 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050822 9.622081 13.914803 10.608962 43 H 6.515102 8.776845 8.662128 13.614709 9.866076 44 H 3.376577 5.133013 5.001289 9.872367 6.121692 45 H 2.554308 3.921051 3.532122 8.118770 4.475661 46 H 2.763849 4.791632 4.182425 8.565464 5.078068 47 H 2.689320 4.480381 4.393036 9.430284 5.579061 48 H 3.434345 5.703686 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029840 9.069986 9.021703 7.912360 6.702399 27 C 8.693026 9.599561 9.351458 8.128499 7.044662 28 C 10.075783 10.982453 10.709933 9.465135 8.405908 29 C 10.838894 11.845214 11.698923 10.508771 9.368190 30 C 10.323001 11.429354 11.445987 10.350505 9.120797 31 C 8.969678 10.099950 10.178105 9.135059 7.873471 32 H 7.941594 8.390475 8.112808 7.341107 6.832650 33 H 9.098817 10.063505 10.119935 9.215116 8.157237 34 H 5.100696 5.995085 5.839870 4.722005 3.527774 35 H 6.800799 8.069976 8.397398 7.540827 6.166307 36 H 2.928282 4.248912 5.272154 5.287104 4.290826 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243783 9.035664 8.656315 7.381287 6.398778 42 H 11.916175 12.911440 12.736225 11.525491 10.406915 43 H 11.054665 12.213220 12.312800 11.263160 10.000811 44 H 7.088498 8.245589 8.554955 7.776880 6.541040 45 H 5.419285 6.517925 6.812213 6.091268 4.901688 46 H 6.433152 7.420166 7.299484 6.144451 4.914595 47 H 6.774086 7.930469 8.086528 7.124202 5.812731 48 H 7.825951 8.928225 8.927636 7.816056 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616413 5.599616 6.417002 7.180001 7.193848 33 H 3.148717 3.672852 4.081461 4.071342 3.593900 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294803 8.306129 9.593837 10.024557 9.210672 37 H 8.335365 9.139798 10.509604 11.159107 10.518757 38 H 10.049403 10.624553 12.009661 12.843049 12.381082 39 H 8.133800 8.164818 9.447036 10.583126 10.566931 40 H 5.881167 6.106810 7.445582 8.456917 8.301540 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321367 3.651434 4.732409 5.437930 5.220944 47 H 4.003989 4.723035 5.635120 5.956181 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461387 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027109 4.973617 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850980 8.752865 8.539053 5.212960 5.205185 37 H 9.141995 8.404782 9.278326 5.630747 6.814902 38 H 11.035605 9.150774 10.906207 7.019720 8.938899 39 H 9.429009 7.387245 9.488380 5.010032 8.078561 40 H 7.113646 6.460539 7.566559 2.739832 5.624308 41 H 3.368901 5.262047 4.237070 3.170741 4.520414 42 H 3.389606 7.959813 4.838312 6.929723 6.060564 43 H 2.135761 7.983200 4.096214 6.552580 4.572748 44 H 2.806689 5.154059 2.676415 3.641912 2.556703 45 H 4.104507 4.599347 3.786179 2.555166 3.024891 46 H 4.246021 7.406213 6.245698 2.639171 3.062187 47 H 4.424282 8.587439 6.821975 3.870535 2.512196 48 H 3.062408 7.870327 5.725514 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305430 0.000000 38 H 4.707906 2.456627 0.000000 39 H 6.301676 4.959124 4.305556 0.000000 40 H 4.763508 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801410 10.082423 7.315676 5.415789 42 H 11.087559 12.242233 13.914582 11.558318 9.475480 43 H 9.723632 11.167240 13.133726 11.531794 9.223277 44 H 6.023658 7.103550 9.054908 8.290278 6.096544 45 H 4.826174 5.525951 7.338602 6.660605 4.587216 46 H 5.803038 6.868186 8.444834 6.372277 4.036943 47 H 5.371090 6.958216 8.858615 7.544187 5.157701 48 H 6.700423 8.105699 9.917321 8.081529 5.697114 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490511 6.393071 6.056209 4.762102 4.404145 47 H 4.891495 6.870121 5.981905 4.903612 4.822736 48 H 3.550662 5.128923 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562199455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000019 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3460. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3143 1517. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000056 0.000000639 0.000000204 2 9 0.000000365 0.000001074 0.000000632 3 9 -0.000000303 0.000000450 -0.000000099 4 8 -0.000000142 -0.000000015 -0.000000021 5 7 0.000000686 -0.000000134 0.000000526 6 7 0.000000595 -0.000000504 0.000000093 7 7 0.000001097 -0.000000384 0.000000507 8 7 -0.000000242 0.000000071 -0.000000201 9 7 -0.000000432 -0.000002078 -0.000001119 10 6 0.000000878 -0.000000743 0.000000409 11 6 0.000000681 -0.000000236 0.000000517 12 6 0.000000485 0.000000254 0.000000392 13 6 -0.000000007 0.000000374 0.000000067 14 6 -0.000000184 0.000000640 0.000000186 15 6 -0.000000583 0.000000827 -0.000000069 16 6 -0.000000189 0.000000384 0.000000043 17 6 -0.000000083 0.000000175 0.000000052 18 6 -0.000000057 -0.000000146 -0.000000098 19 6 -0.000000387 -0.000001724 -0.000000963 20 6 -0.000000194 -0.000000539 -0.000000340 21 6 -0.000000095 -0.000000707 -0.000000384 22 6 -0.000000239 -0.000001087 -0.000000535 23 6 -0.000000278 -0.000001362 -0.000000738 24 6 -0.000000436 -0.000001129 -0.000000814 25 6 -0.000000454 -0.000000705 -0.000000587 26 6 0.000000043 0.000000567 0.000000145 27 6 -0.000000279 0.000000438 0.000000154 28 6 -0.000000166 0.000000583 0.000000179 29 6 -0.000000028 0.000000989 0.000000296 30 6 0.000000049 0.000001150 0.000000620 31 6 0.000000221 0.000000844 0.000000556 32 1 0.000000945 -0.000001051 0.000000232 33 1 0.000000865 0.000000246 0.000000671 34 1 -0.000000096 -0.000000139 -0.000000181 35 1 0.000000008 0.000000871 0.000000351 36 1 -0.000000042 0.000000161 0.000000080 37 1 0.000000067 -0.000000583 -0.000000179 38 1 -0.000000064 -0.000001269 -0.000000519 39 1 -0.000000574 -0.000001301 -0.000000945 40 1 -0.000000468 -0.000000592 -0.000000565 41 1 -0.000000287 0.000000142 -0.000000158 42 1 -0.000000065 0.000001143 0.000000370 43 1 0.000000232 0.000001426 0.000000712 44 1 0.000000614 0.000000424 0.000000626 45 1 0.000000494 0.000000040 0.000000303 46 1 -0.000000717 0.000000542 -0.000000287 47 1 -0.000000695 0.000000997 -0.000000104 48 1 -0.000000597 0.000000978 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000036 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= -3.41D-11 DEPred=-6.12D-12 R= 5.57D+00 Trust test= 5.57D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.14658315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 -0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.668762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976749 6.695598 2 9 0 -1.994332 10.815301 2.800161 3 9 0 2.387430 9.359498 -0.035676 4 8 0 1.081006 8.426309 4.480074 5 7 0 1.111723 11.204390 5.090345 6 7 0 2.122923 10.931870 5.939927 7 7 0 2.690449 12.624072 4.552355 8 7 0 -0.489790 7.380851 6.490492 9 7 0 3.765625 4.212195 11.970148 10 6 0 3.042703 11.807988 5.577977 11 6 0 1.467076 12.210268 4.272045 12 6 0 -0.110323 10.433976 5.116347 13 6 0 -0.055214 9.193691 4.184461 14 6 0 -1.352950 8.342994 4.379186 15 6 0 -1.366353 7.119122 3.456259 16 6 0 -1.476126 7.894300 5.808610 17 6 0 -2.183975 7.277371 8.050631 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980445 4.692243 11.259922 20 6 0 0.122832 6.437035 8.679356 21 6 0 -0.115420 6.360073 10.059236 22 6 0 0.815445 5.786400 10.908632 23 6 0 2.015158 5.281931 10.387160 24 6 0 2.268666 5.359990 9.011458 25 6 0 1.328008 5.933028 8.170798 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185624 9.289125 1.978592 28 6 0 1.300299 9.719487 0.666064 29 6 0 0.336647 10.505359 0.054533 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894627 10.438575 2.108513 32 1 0 4.000351 11.863014 6.078379 33 1 0 0.811862 12.606936 3.508986 34 1 0 0.897432 7.979330 5.329611 35 1 0 -2.211484 8.977556 4.142630 36 1 0 -2.733966 7.070045 8.957437 37 1 0 -1.029314 6.766690 10.479629 38 1 0 0.623705 5.733838 11.974872 39 1 0 3.197029 4.969360 8.608658 40 1 0 1.518843 5.987137 7.104863 41 1 0 1.958417 8.674984 2.423760 42 1 0 0.460285 10.822968 -0.974648 43 1 0 -1.568519 11.481843 0.371004 44 1 0 -0.941630 11.084354 4.839494 45 1 0 -0.251109 10.109708 6.148896 46 1 0 -0.485593 6.498870 3.638246 47 1 0 -2.260928 6.517507 3.635832 48 1 0 -1.365842 7.427489 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916608 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441518 3.878648 5.595279 2.844488 0.000000 6 N 5.931752 5.179142 6.184670 3.081331 1.348549 7 N 7.626899 5.318742 5.639086 4.496304 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375466 9 N 9.342771 12.683327 13.135219 9.003729 10.161973 10 C 7.212073 5.837243 6.159349 4.060715 2.081057 11 C 6.590538 4.011699 5.246942 3.809288 1.344500 12 C 4.083913 3.009919 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712536 3.806122 5.594979 2.957448 5.049803 16 C 1.734592 4.225109 7.157482 2.930352 4.262577 17 C 1.713029 6.334063 9.519525 4.972829 5.920000 18 C 2.540625 6.346888 8.769922 4.068077 5.337962 19 C 8.183119 11.567532 12.236235 7.969783 9.163180 20 C 3.979654 7.629975 9.466836 4.744394 6.048684 21 C 4.695207 8.722014 10.824419 6.068592 7.047210 22 C 6.069208 9.946456 11.619641 6.954567 7.955807 23 C 6.759193 10.210619 11.198243 6.756731 7.996747 24 C 6.292590 9.301279 9.892462 5.598776 7.132367 25 C 4.977817 7.982373 8.955964 4.460818 6.109274 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418413 3.621645 2.346607 2.648172 3.654683 28 C 7.588212 4.075509 1.343088 4.033247 4.670627 29 C 7.835509 3.614970 2.350925 4.945901 5.142839 30 C 6.922661 2.342237 3.607737 4.796067 4.704448 31 C 5.602350 1.352646 4.066185 3.684650 3.674674 32 H 7.999575 6.912354 6.800792 4.784150 3.123167 33 H 6.771563 3.403985 5.058943 4.300360 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241016 35 H 2.843641 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244725 10.599357 6.036575 6.843722 37 H 4.419059 8.734800 11.356427 6.572856 7.302165 38 H 6.765842 10.809750 12.669230 7.976873 8.806918 39 H 7.118192 9.739810 9.728991 5.785607 7.456718 40 H 4.922036 7.360980 7.944467 3.609816 5.607473 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990265 6.111791 43 H 7.364438 2.554682 4.507690 5.765478 5.434414 44 H 4.146607 2.310725 6.150207 3.359381 2.072098 45 H 3.494410 3.840666 6.765621 2.719067 2.043568 46 H 4.204345 4.648684 5.471303 2.622580 5.177058 47 H 3.462163 4.386394 6.569941 3.940152 5.954600 48 H 4.608854 3.467869 4.877592 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442873 6.431303 0.000000 9 N 9.176931 11.266736 7.627291 0.000000 10 C 1.320828 1.357194 5.736787 9.953821 0.000000 11 C 2.201424 1.321532 5.663400 11.336371 2.085638 12 C 2.431783 3.599852 3.369546 10.035344 3.470243 13 C 3.293509 4.409254 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925572 3.169137 10.357303 6.776941 16 C 4.711394 6.427229 1.304398 8.888105 5.982471 17 C 6.029909 8.036489 2.305430 7.756007 7.345656 18 C 5.242468 7.366262 1.377543 6.858406 6.548451 19 C 8.244430 10.391798 6.482176 1.162487 9.106163 20 C 5.631019 7.867923 2.461142 5.389728 6.855022 21 C 6.548298 8.799791 3.730694 4.829853 7.728855 22 C 7.271409 9.522167 4.875026 3.508347 8.344824 23 C 7.191057 9.402553 5.085691 2.591201 8.171506 24 C 6.364070 8.533955 4.248321 3.508869 7.346061 25 C 5.531464 7.727836 2.867753 4.830974 6.646657 26 C 4.017568 4.363368 4.421439 11.335006 4.647098 27 C 4.389683 4.473324 5.177428 11.500558 4.769590 28 C 5.473593 5.047018 6.526683 12.813681 5.614686 29 C 6.165271 5.500885 7.201883 13.904808 6.287131 30 C 5.906977 5.407484 6.683473 13.777981 6.194170 31 C 4.901906 4.858141 5.358666 12.559363 5.423563 32 H 2.100222 2.150303 6.357749 9.659351 1.081906 33 H 3.230202 2.148954 6.155943 12.279563 3.145742 34 H 3.254505 5.039114 1.905309 8.155647 4.395736 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899886 8.926155 3.349440 7.712874 8.199924 37 H 6.920565 9.125686 4.072038 5.633696 8.125405 38 H 8.104797 10.336368 5.833605 3.491000 9.146972 39 H 6.620223 8.677836 4.888205 3.492308 7.481690 40 H 5.115893 7.206723 2.520812 5.645303 6.207724 41 H 4.181391 4.545556 4.920041 10.691867 4.576077 42 H 7.112494 6.226184 8.275211 14.906219 7.111684 43 H 6.703888 6.076775 7.445128 14.691529 6.962923 44 H 3.259707 3.955398 4.079937 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208788 3.749573 46 H 5.635031 6.959953 2.985501 9.629243 6.663195 47 H 6.634275 7.914941 3.468628 10.540144 7.738839 48 H 6.076775 6.932283 4.175762 11.318399 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883333 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965569 2.518982 1.503247 2.479215 17 C 7.207036 4.782699 4.811567 3.912245 4.669240 18 C 6.669694 4.379744 4.263792 3.667443 4.342919 19 C 10.375038 8.959010 8.918543 8.913519 9.256432 20 C 7.386583 5.359564 5.275882 4.929713 5.473907 21 C 8.379777 6.405378 6.522729 6.142184 6.763156 22 C 9.259320 7.483821 7.588291 7.339740 7.878722 23 C 9.257261 7.670900 7.619828 7.537241 7.927627 24 C 8.368446 6.824721 6.587685 6.593358 6.867907 25 C 7.390762 5.626455 5.332552 5.231806 5.558172 26 C 3.299839 2.514513 1.523586 2.534754 2.994814 27 C 3.724543 3.582690 2.532715 3.619720 3.661284 28 C 4.385762 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092991 30 C 4.351269 4.392920 3.848364 4.420314 4.634083 31 C 3.660247 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855834 3.585851 4.860541 5.904533 34 H 4.398156 2.662018 1.921868 2.469773 3.061720 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125488 5.740514 5.870851 4.948534 5.668839 37 H 8.625463 6.561884 6.816770 6.309111 7.040278 38 H 10.098958 8.346823 8.551141 8.270991 8.856980 39 H 8.615666 7.279893 6.927884 7.069098 7.210627 40 H 6.837755 5.136414 4.613935 4.607230 4.787281 41 H 4.019429 3.824103 2.724671 3.859930 3.813248 42 H 5.519603 6.130019 5.434766 6.172652 6.057064 43 H 4.996355 5.073721 4.697679 5.095524 5.347244 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299558 1.091388 2.176342 2.732618 4.175843 46 H 6.069159 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511145 2.170116 1.092910 48 H 5.863049 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719448 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541159 4.942221 3.762451 2.451143 2.423824 25 C 4.158088 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280737 6.755625 27 C 4.868212 7.229869 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214727 7.958901 12.719308 9.088071 31 C 4.527935 6.853057 6.606901 11.479756 7.760381 32 H 6.768698 7.947564 7.061816 8.905534 7.158315 33 H 5.721198 7.616157 7.214118 11.288141 8.079305 34 H 2.422901 4.170343 3.155135 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603777 2.939273 37 H 4.825926 2.737529 2.728300 4.581523 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779866 4.033613 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776848 8.662130 13.614708 9.866077 44 H 3.376584 5.133025 5.001298 9.872368 6.121698 45 H 2.554309 3.921058 3.532128 8.118771 4.475665 46 H 2.763849 4.791629 4.182426 8.565469 5.078070 47 H 2.689319 4.480376 4.393034 9.430288 5.579061 48 H 3.434345 5.703683 5.399192 10.233748 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029851 9.069995 9.021703 7.912349 6.702386 27 C 8.693036 9.599570 9.351457 8.128487 7.044649 28 C 10.075793 10.982462 10.709932 9.465123 8.405895 29 C 10.838904 11.845223 11.698922 10.508760 9.368178 30 C 10.323012 11.429363 11.445986 10.350494 9.120786 31 C 8.969690 10.099959 10.178105 9.135048 7.873459 32 H 7.941608 8.390483 8.112782 7.341049 6.832595 33 H 9.098842 10.063523 10.119926 9.215081 8.157202 34 H 5.100707 5.995093 5.839869 4.721994 3.527760 35 H 6.800803 8.069979 8.397398 7.540824 6.166303 36 H 2.928276 4.248909 5.272157 5.287111 4.290833 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243792 9.035672 8.656314 7.381275 6.398764 42 H 11.916185 12.911449 12.736224 11.525480 10.406903 43 H 11.054676 12.213229 12.312800 11.263149 10.000800 44 H 7.088523 8.245609 8.554958 7.776865 6.541025 45 H 5.419311 6.517946 6.812215 6.091252 4.901668 46 H 6.433149 7.420164 7.299488 6.144461 4.914606 47 H 6.774076 7.930461 8.086531 7.124215 5.812744 48 H 7.825949 8.928224 8.927640 7.816063 6.534595 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616422 5.599630 6.417020 7.180020 7.193864 33 H 3.148704 3.672830 4.081439 4.071327 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335386 9.139817 10.509623 11.159127 10.518778 38 H 10.049418 10.624567 12.009676 12.843064 12.381097 39 H 8.133780 8.164797 9.447015 10.583106 10.566912 40 H 5.881143 6.106784 7.445558 8.456895 8.301519 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321365 3.651430 4.732405 5.437926 5.220940 47 H 4.003988 4.723032 5.635117 5.956179 5.402027 48 H 2.662833 3.187474 3.923729 4.232046 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461399 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027102 4.973604 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850982 8.752859 8.539067 5.212962 5.205185 37 H 9.142016 8.404823 9.278376 5.630766 6.814910 38 H 11.035620 9.150800 10.906241 7.019732 8.938904 39 H 9.428990 7.387158 9.488322 5.010012 8.078555 40 H 7.113624 6.460454 7.566498 2.739800 5.624302 41 H 3.368901 5.262060 4.237045 3.170741 4.520414 42 H 3.389606 7.959834 4.838298 6.929723 6.060564 43 H 2.135761 7.983216 4.096215 6.552580 4.572749 44 H 2.806687 5.154058 2.676423 3.641914 2.556706 45 H 4.104505 4.599344 3.786183 2.555168 3.024887 46 H 4.246018 7.406212 6.245685 2.639173 3.062187 47 H 4.424281 8.587438 6.821971 3.870537 2.512197 48 H 3.062406 7.870332 5.725504 3.736734 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305413 0.000000 38 H 4.707900 2.456625 0.000000 39 H 6.301685 4.959123 4.305557 0.000000 40 H 4.763518 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801429 10.082437 7.315653 5.415762 42 H 11.087560 12.242253 13.914597 11.558298 9.475458 43 H 9.723634 11.167261 13.133741 11.531775 9.223256 44 H 6.023670 7.103593 9.054938 8.290250 6.096511 45 H 4.826182 5.525995 7.338632 6.660575 4.587176 46 H 5.803035 6.868178 8.444829 6.372291 4.036963 47 H 5.371084 6.958198 8.858602 7.544207 5.157726 48 H 6.700420 8.105695 9.917318 8.081539 5.697125 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393067 6.056206 4.762104 4.404145 47 H 4.891493 6.870118 5.981904 4.903616 4.822735 48 H 3.550660 5.128920 4.541797 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564201840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000021 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3070 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2280 255. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 0.000000628 0.000000266 2 9 0.000000265 0.000001097 0.000000675 3 9 -0.000000388 0.000000478 -0.000000028 4 8 -0.000000123 -0.000000009 -0.000000169 5 7 0.000000637 -0.000000155 0.000000297 6 7 0.000000742 -0.000000585 0.000000408 7 7 0.000000860 -0.000000516 0.000000518 8 7 -0.000000176 -0.000000001 -0.000000058 9 7 -0.000000505 -0.000002026 -0.000001190 10 6 0.000000849 -0.000000695 0.000000204 11 6 0.000000960 0.000000096 0.000000580 12 6 0.000000434 0.000000101 0.000000394 13 6 0.000000093 0.000000281 0.000000229 14 6 -0.000000141 0.000000630 0.000000112 15 6 -0.000000553 0.000000778 -0.000000091 16 6 -0.000000023 0.000000416 0.000000092 17 6 -0.000000023 0.000000191 0.000000026 18 6 -0.000000213 -0.000000092 -0.000000170 19 6 -0.000000168 -0.000001890 -0.000000757 20 6 -0.000000220 -0.000000524 -0.000000336 21 6 -0.000000097 -0.000000699 -0.000000391 22 6 -0.000000208 -0.000001062 -0.000000516 23 6 -0.000000451 -0.000001255 -0.000000825 24 6 -0.000000458 -0.000001142 -0.000000906 25 6 -0.000000398 -0.000000760 -0.000000567 26 6 -0.000000012 0.000000561 0.000000300 27 6 -0.000000072 0.000000394 -0.000000033 28 6 -0.000000196 0.000000639 0.000000080 29 6 -0.000000057 0.000000973 0.000000405 30 6 0.000000189 0.000001122 0.000000461 31 6 0.000000118 0.000000978 0.000000413 32 1 0.000000903 -0.000001071 0.000000219 33 1 0.000000841 0.000000216 0.000000707 34 1 -0.000000212 -0.000000103 -0.000000133 35 1 -0.000000041 0.000000917 0.000000339 36 1 0.000000016 0.000000162 0.000000026 37 1 0.000000080 -0.000000529 -0.000000175 38 1 -0.000000022 -0.000001243 -0.000000514 39 1 -0.000000587 -0.000001346 -0.000000923 40 1 -0.000000505 -0.000000627 -0.000000582 41 1 -0.000000258 0.000000120 -0.000000128 42 1 -0.000000068 0.000001122 0.000000432 43 1 0.000000248 0.000001402 0.000000747 44 1 0.000000590 0.000000458 0.000000562 45 1 0.000000468 0.000000019 0.000000394 46 1 -0.000000710 0.000000542 -0.000000279 47 1 -0.000000719 0.000001004 -0.000000089 48 1 -0.000000598 0.000001005 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000046 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 3.59D-11 DEPred=-8.67D-12 R=-4.14D+00 Trust test=-4.14D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.07660020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07520 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 -0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00242 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00328 D11 -3.13400 0.00000 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3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.713040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976750 6.695596 2 9 0 -1.994333 10.815292 2.800159 3 9 0 2.387445 9.359515 -0.035668 4 8 0 1.081010 8.426307 4.480075 5 7 0 1.111712 11.204395 5.090345 6 7 0 2.122923 10.931874 5.939915 7 7 0 2.690418 12.624101 4.552360 8 7 0 -0.489787 7.380843 6.490488 9 7 0 3.765616 4.212177 11.970148 10 6 0 3.042690 11.808007 5.577967 11 6 0 1.467047 12.210289 4.272057 12 6 0 -0.110327 10.433970 5.116349 13 6 0 -0.055211 9.193688 4.184461 14 6 0 -1.352945 8.342986 4.379182 15 6 0 -1.366341 7.119113 3.456256 16 6 0 -1.476123 7.894293 5.808606 17 6 0 -2.183970 7.277375 8.050631 18 6 0 -0.864727 7.031732 7.769224 19 6 0 2.980438 4.692229 11.259921 20 6 0 0.122833 6.437033 8.679355 21 6 0 -0.115396 6.360121 10.059241 22 6 0 0.815467 5.786445 10.908639 23 6 0 2.015154 5.281921 10.387159 24 6 0 2.268640 5.359931 9.011451 25 6 0 1.327985 5.932973 8.170790 26 6 0 0.069230 9.646552 2.735067 27 6 0 1.185632 9.289132 1.978596 28 6 0 1.300310 9.719497 0.666069 29 6 0 0.336656 10.505366 0.054537 30 6 0 -0.781837 10.868903 0.796899 31 6 0 -0.894624 10.438572 2.108513 32 1 0 4.000343 11.863035 6.078361 33 1 0 0.811821 12.606961 3.509010 34 1 0 0.897435 7.979327 5.329611 35 1 0 -2.211481 8.977545 4.142624 36 1 0 -2.733960 7.070052 8.957438 37 1 0 -1.029269 6.766783 10.479638 38 1 0 0.623746 5.733923 11.974883 39 1 0 3.196982 4.969258 8.608645 40 1 0 1.518801 5.987045 7.104850 41 1 0 1.958427 8.674994 2.423765 42 1 0 0.460295 10.822978 -0.974643 43 1 0 -1.568516 11.481841 0.371004 44 1 0 -0.941639 11.084342 4.839498 45 1 0 -0.251109 10.109700 6.148898 46 1 0 -0.485580 6.498864 3.638246 47 1 0 -2.260916 6.517496 3.635825 48 1 0 -1.365826 7.427481 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916602 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441508 3.878643 5.595274 2.844494 0.000000 6 N 5.931751 5.179137 6.184648 3.081327 1.348549 7 N 7.626888 5.318731 5.639088 4.496320 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375472 9 N 9.342769 12.683329 13.135222 9.003732 10.161988 10 C 7.212069 5.837234 6.159331 4.060720 2.081057 11 C 6.590523 4.011690 5.246955 3.809306 1.344501 12 C 4.083901 3.009921 5.825513 2.419678 1.444856 13 C 4.031214 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874926 2.437470 3.842909 15 C 3.712543 3.806123 5.594984 2.957447 5.049805 16 C 1.734592 4.225107 7.157484 2.930352 4.262577 17 C 1.713029 6.334057 9.519526 4.972827 5.919992 18 C 2.540625 6.346885 8.769923 4.068075 5.337961 19 C 8.183118 11.567534 12.236239 7.969786 9.163194 20 C 3.979654 7.629974 9.466837 4.744393 6.048687 21 C 4.695208 8.721997 10.824407 6.068576 7.047178 22 C 6.069209 9.946443 11.619630 6.954554 7.955783 23 C 6.759192 10.210619 11.198245 6.756732 7.996758 24 C 6.292587 9.301293 9.892479 5.598794 7.132413 25 C 4.977814 7.982388 8.955981 4.460839 6.109321 26 C 5.260945 2.372442 3.624015 2.357488 3.010146 27 C 6.418413 3.621645 2.346607 2.648172 3.654680 28 C 7.588211 4.075509 1.343088 4.033246 4.670622 29 C 7.835508 3.614969 2.350925 4.945901 5.142832 30 C 6.922658 2.342237 3.607737 4.796067 4.704441 31 C 5.602345 1.352646 4.066185 3.684650 3.674669 32 H 7.999575 6.912345 6.800765 4.784153 3.123166 33 H 6.771541 3.403975 5.058976 4.300383 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241023 35 H 2.843640 2.286194 6.225283 3.355329 4.111040 36 H 2.447689 7.244720 10.599358 6.036573 6.843713 37 H 4.419062 8.734768 11.356401 6.572827 7.302101 38 H 6.765844 10.809728 12.669211 7.976852 8.806875 39 H 7.118189 9.739835 9.729022 5.785640 7.456791 40 H 4.922031 7.361008 7.944501 3.609862 5.607557 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869205 4.502709 2.595631 5.990264 6.111784 43 H 7.364434 2.554682 4.507690 5.765478 5.434407 44 H 4.146588 2.310727 6.150209 3.359381 2.072097 45 H 3.494400 3.840670 6.765619 2.719066 2.043569 46 H 4.204352 4.648686 5.471311 2.622579 5.177061 47 H 3.462174 4.386394 6.569946 3.940150 5.954601 48 H 4.608860 3.467872 4.877596 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442883 6.431314 0.000000 9 N 9.176954 11.266769 7.627291 0.000000 10 C 1.320828 1.357194 5.736800 9.953855 0.000000 11 C 2.201424 1.321532 5.663408 11.336394 2.085638 12 C 2.431784 3.599852 3.369545 10.035347 3.470243 13 C 3.293505 4.409259 2.965304 10.001554 4.286434 14 C 4.606504 5.891241 2.475555 10.044203 5.724077 15 C 5.734167 6.925578 3.169135 10.357298 6.776942 16 C 4.711398 6.427232 1.304397 8.888104 5.982476 17 C 6.029910 8.036482 2.305430 7.756006 7.345657 18 C 5.242474 7.366266 1.377543 6.858405 6.548459 19 C 8.244451 10.391828 6.482176 1.162487 9.106194 20 C 5.631029 7.867935 2.461142 5.389728 6.855037 21 C 6.548271 8.799760 3.730689 4.829853 7.728828 22 C 7.271389 9.522146 4.875022 3.508347 8.344806 23 C 7.191075 9.402578 5.085690 2.591201 8.171533 24 C 6.364128 8.534024 4.248324 3.508869 7.346132 25 C 5.531523 7.727901 2.867758 4.830974 6.646726 26 C 4.017556 4.363368 4.421440 11.335009 4.647089 27 C 4.389666 4.473328 5.177429 11.500561 4.769578 28 C 5.473573 5.047017 6.526685 12.813685 5.614669 29 C 6.165252 5.500878 7.201883 13.904812 6.287113 30 C 5.906963 5.407473 6.683474 13.777983 6.194154 31 C 4.901895 4.858133 5.358667 12.559366 5.423551 32 H 2.100222 2.150303 6.357764 9.659393 1.081906 33 H 3.230202 2.148954 6.155949 12.279583 3.145742 34 H 3.254508 5.039130 1.905310 8.155649 4.395747 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899887 8.926145 3.349440 7.712870 8.199923 37 H 6.920504 9.125616 4.072029 5.633698 8.125341 38 H 8.104756 10.336321 5.833600 3.491000 9.146929 39 H 6.620311 8.677943 4.888211 3.492308 7.481798 40 H 5.115992 7.206831 2.520821 5.645304 6.207834 41 H 4.181373 4.545567 4.920043 10.691871 4.576067 42 H 7.112475 6.226176 8.275212 14.906222 7.111663 43 H 6.703876 6.076760 7.445128 14.691532 6.962907 44 H 3.259709 3.955394 4.079932 10.964993 4.116297 45 H 2.521046 4.186136 2.760491 9.208789 3.749576 46 H 5.635029 6.959965 2.985497 9.629236 6.663198 47 H 6.634275 7.914946 3.468626 10.540138 7.738841 48 H 6.076768 6.932287 4.175759 11.318393 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380063 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883340 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965565 2.518981 1.503247 2.479215 17 C 7.207024 4.782687 4.811564 3.912246 4.669245 18 C 6.669693 4.379737 4.263789 3.667442 4.342920 19 C 10.375058 8.959012 8.918545 8.913518 9.256428 20 C 7.386588 5.359560 5.275881 4.929713 5.473905 21 C 8.379743 6.405346 6.522712 6.142178 6.763161 22 C 9.259295 7.483796 7.588277 7.339735 7.878724 23 C 9.257277 7.670900 7.619829 7.537240 7.927623 24 C 8.368502 6.824747 6.587701 6.593361 6.867896 25 C 7.390816 5.626484 5.332571 5.231810 5.558161 26 C 3.299845 2.514513 1.523586 2.534755 2.994817 27 C 3.724556 3.582690 2.532715 3.619721 3.661288 28 C 4.385772 4.722855 3.806966 4.766734 4.653834 29 C 4.687433 5.082011 4.350900 5.121835 5.092995 30 C 4.351267 4.392920 3.848365 4.420314 4.634086 31 C 3.660245 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211505 6.628396 7.627681 33 H 1.081162 2.855834 3.585863 4.860544 5.904545 34 H 4.398172 2.662018 1.921868 2.469772 3.061717 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125473 5.740502 5.870847 4.948535 5.668844 37 H 8.625394 6.561828 6.816737 6.309100 7.040288 38 H 10.098911 8.346783 8.551119 8.270985 8.856987 39 H 8.615754 7.279939 6.927913 7.069105 7.210612 40 H 6.837848 5.136471 4.613973 4.607239 4.787260 41 H 4.019446 3.824102 2.724671 3.859932 3.813252 42 H 5.519606 6.130019 5.434766 6.172653 6.057068 43 H 4.996348 5.073721 4.697679 5.095524 5.347246 44 H 2.718734 1.091196 2.188470 2.809999 4.220992 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069172 4.220269 2.783100 2.168432 1.092506 47 H 6.834500 4.706990 3.511145 2.170116 1.092910 48 H 5.863056 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715870 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942216 3.762451 2.451143 2.423824 25 C 4.158089 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240604 5.749113 10.280739 6.755624 27 C 4.868213 7.229869 6.544556 10.511701 7.359633 28 C 6.122552 8.522671 7.897233 11.845926 8.739209 29 C 6.573674 8.983930 8.545517 12.897395 9.538582 30 C 5.869204 8.214724 7.958899 12.719311 9.088070 31 C 4.527934 6.853054 6.606898 11.479758 7.760380 32 H 6.768704 7.947569 7.061828 8.905573 7.158334 33 H 5.721195 7.616139 7.214113 11.288158 8.079306 34 H 2.422900 4.170341 3.155133 7.093130 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603773 2.939271 37 H 4.825919 2.737538 2.728298 4.581525 2.162659 38 H 6.862916 5.066090 4.646227 2.674004 3.406726 39 H 6.183362 5.881619 4.632053 2.674491 3.407309 40 H 3.779869 4.033605 2.685884 4.591029 2.151809 41 H 4.884955 7.125617 6.264539 9.746004 6.892771 42 H 7.638022 10.050821 9.622081 13.914804 10.608962 43 H 6.515102 8.776844 8.662127 13.614710 9.866076 44 H 3.376575 5.133007 5.001286 9.872367 6.121690 45 H 2.554307 3.921046 3.532120 8.118771 4.475659 46 H 2.763849 4.791633 4.182426 8.565462 5.078068 47 H 2.689321 4.480385 4.393037 9.430283 5.579062 48 H 3.434345 5.703687 5.399192 10.233743 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029835 9.069982 9.021704 7.912365 6.702404 27 C 8.693021 9.599558 9.351459 8.128504 7.044667 28 C 10.075779 10.982450 10.709933 9.465140 8.405913 29 C 10.838889 11.845210 11.698924 10.508776 9.368195 30 C 10.322996 11.429350 11.445987 10.350510 9.120802 31 C 8.969673 10.099946 10.178106 9.135063 7.873475 32 H 7.941585 8.390469 8.112815 7.341129 6.832671 33 H 9.098806 10.063496 10.119938 9.215130 8.157251 34 H 5.100692 5.995081 5.839870 4.722010 3.527780 35 H 6.800797 8.069974 8.397398 7.540828 6.166308 36 H 2.928284 4.248913 5.272153 5.287101 4.290823 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243779 9.035660 8.656316 7.381293 6.398784 42 H 11.916170 12.911437 12.736225 11.525496 10.406920 43 H 11.054660 12.213216 12.312800 11.263164 10.000815 44 H 7.088488 8.245581 8.554955 7.776887 6.541047 45 H 5.419275 6.517917 6.812213 6.091276 4.901696 46 H 6.433154 7.420166 7.299482 6.144446 4.914591 47 H 6.774090 7.930472 8.086527 7.124197 5.812726 48 H 7.825951 8.928225 8.927635 7.816053 6.534586 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616410 5.599611 6.416996 7.179995 7.193843 33 H 3.148722 3.672859 4.081468 4.071348 3.593903 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294802 8.306128 9.593837 10.024556 9.210671 37 H 8.335356 9.139790 10.509595 11.159099 10.518748 38 H 10.049396 10.624547 12.009655 12.843043 12.381075 39 H 8.133809 8.164827 9.447045 10.583135 10.566939 40 H 5.881178 6.106821 7.445592 8.456927 8.301549 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051489 45 H 3.459966 4.486533 5.711442 6.135411 5.431571 46 H 3.321369 3.651437 4.732412 5.437932 5.220945 47 H 4.003990 4.723036 5.635121 5.956182 5.402029 48 H 2.662835 3.187477 3.923732 4.232050 3.844454 31 32 33 34 35 31 C 0.000000 32 H 6.461384 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027111 4.973622 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850978 8.752863 8.539046 5.212959 5.205185 37 H 9.141985 8.404761 9.278305 5.630740 6.814898 38 H 11.035598 9.150759 10.906192 7.019714 8.938897 39 H 9.429017 7.387279 9.488403 5.010040 8.078564 40 H 7.113656 6.460572 7.566583 2.739846 5.624311 41 H 3.368901 5.262043 4.237078 3.170741 4.520415 42 H 3.389606 7.959807 4.838318 6.929723 6.060564 43 H 2.135761 7.983196 4.096215 6.552580 4.572748 44 H 2.806690 5.154059 2.676413 3.641912 2.556703 45 H 4.104507 4.599348 3.786178 2.555166 3.024892 46 H 4.246022 7.406213 6.245703 2.639170 3.062188 47 H 4.424282 8.587440 6.821977 3.870535 2.512196 48 H 3.062409 7.870326 5.725518 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305436 0.000000 38 H 4.707909 2.456627 0.000000 39 H 6.301673 4.959124 4.305557 0.000000 40 H 4.763504 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801403 10.082417 7.315685 5.415801 42 H 11.087559 12.242225 13.914576 11.558327 9.475489 43 H 9.723631 11.167230 13.133719 11.531801 9.223285 44 H 6.023652 7.103533 9.054896 8.290291 6.096558 45 H 4.826169 5.525932 7.338589 6.660618 4.587233 46 H 5.803040 6.868189 8.444836 6.372270 4.036935 47 H 5.371094 6.958223 8.858620 7.544179 5.157690 48 H 6.700425 8.105700 9.917322 8.081525 5.697109 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986482 4.529726 0.000000 45 H 4.562570 7.194422 6.082959 1.772368 0.000000 46 H 3.490513 6.393073 6.056210 4.762102 4.404144 47 H 4.891497 6.870122 5.981905 4.903611 4.822736 48 H 3.550662 5.128925 4.541801 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561706063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000029 0.000008 -0.000013 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2215 1095. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2449 1405. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 0.000000632 0.000000226 2 9 0.000000388 0.000001065 0.000000632 3 9 -0.000000303 0.000000444 -0.000000094 4 8 -0.000000119 -0.000000027 0.000000003 5 7 0.000000688 -0.000000124 0.000000583 6 7 0.000000551 -0.000000516 0.000000019 7 7 0.000001131 -0.000000351 0.000000496 8 7 -0.000000169 0.000000031 -0.000000159 9 7 -0.000000410 -0.000002093 -0.000001098 10 6 0.000000886 -0.000000727 0.000000443 11 6 0.000000649 -0.000000324 0.000000501 12 6 0.000000508 0.000000305 0.000000382 13 6 -0.000000011 0.000000377 0.000000100 14 6 -0.000000181 0.000000618 0.000000163 15 6 -0.000000597 0.000000845 -0.000000065 16 6 -0.000000285 0.000000410 0.000000066 17 6 -0.000000086 0.000000174 0.000000037 18 6 -0.000000071 -0.000000108 -0.000000149 19 6 -0.000000520 -0.000001634 -0.000001084 20 6 -0.000000193 -0.000000533 -0.000000397 21 6 -0.000000074 -0.000000730 -0.000000315 22 6 -0.000000149 -0.000001137 -0.000000540 23 6 -0.000000258 -0.000001372 -0.000000753 24 6 -0.000000434 -0.000001139 -0.000000690 25 6 -0.000000416 -0.000000718 -0.000000570 26 6 0.000000026 0.000000563 0.000000152 27 6 -0.000000244 0.000000420 0.000000139 28 6 -0.000000178 0.000000609 0.000000141 29 6 -0.000000025 0.000000978 0.000000311 30 6 0.000000059 0.000001142 0.000000638 31 6 0.000000164 0.000000881 0.000000523 32 1 0.000000960 -0.000001050 0.000000238 33 1 0.000000876 0.000000252 0.000000667 34 1 -0.000000091 -0.000000142 -0.000000189 35 1 0.000000007 0.000000881 0.000000347 36 1 -0.000000060 0.000000162 0.000000071 37 1 0.000000049 -0.000000589 -0.000000172 38 1 -0.000000071 -0.000001271 -0.000000545 39 1 -0.000000594 -0.000001282 -0.000000943 40 1 -0.000000459 -0.000000587 -0.000000571 41 1 -0.000000290 0.000000136 -0.000000149 42 1 -0.000000066 0.000001142 0.000000374 43 1 0.000000239 0.000001423 0.000000713 44 1 0.000000600 0.000000419 0.000000640 45 1 0.000000490 0.000000030 0.000000288 46 1 -0.000000704 0.000000539 -0.000000282 47 1 -0.000000690 0.000001000 -0.000000104 48 1 -0.000000596 0.000000977 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000049 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= -4.32D-11 DEPred=-1.71D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-4.80672128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 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 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.027308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976748 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387429 9.359497 -0.035677 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111724 11.204389 5.090345 6 7 0 2.122922 10.931869 5.939930 7 7 0 2.690453 12.624068 4.552356 8 7 0 -0.489790 7.380852 6.490492 9 7 0 3.765627 4.212198 11.970148 10 6 0 3.042704 11.807986 5.577980 11 6 0 1.467080 12.210265 4.272044 12 6 0 -0.110323 10.433977 5.116347 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342995 4.379186 15 6 0 -1.366354 7.119122 3.456259 16 6 0 -1.476127 7.894301 5.808610 17 6 0 -2.183975 7.277370 8.050631 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980447 4.692246 11.259922 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115422 6.360070 10.059235 22 6 0 0.815444 5.786397 10.908631 23 6 0 2.015159 5.281933 10.387159 24 6 0 2.268669 5.359996 9.011459 25 6 0 1.328010 5.933033 8.170798 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300298 9.719486 0.666063 29 6 0 0.336646 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000351 11.863010 6.078384 33 1 0 0.811868 12.606933 3.508983 34 1 0 0.897431 7.979330 5.329611 35 1 0 -2.211485 8.977557 4.142631 36 1 0 -2.733967 7.070044 8.957436 37 1 0 -1.029318 6.766683 10.479628 38 1 0 0.623703 5.733833 11.974871 39 1 0 3.197033 4.969368 8.608659 40 1 0 1.518846 5.987145 7.104864 41 1 0 1.958415 8.674984 2.423759 42 1 0 0.460284 10.822967 -0.974649 43 1 0 -1.568519 11.481844 0.371004 44 1 0 -0.941629 11.084355 4.839493 45 1 0 -0.251110 10.109708 6.148895 46 1 0 -0.485594 6.498870 3.638246 47 1 0 -2.260930 6.517508 3.635832 48 1 0 -1.365843 7.427490 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441519 3.878649 5.595279 2.844487 0.000000 6 N 5.931751 5.179143 6.184674 3.081331 1.348549 7 N 7.626900 5.318744 5.639085 4.496302 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375465 9 N 9.342771 12.683326 13.135218 9.003729 10.161970 10 C 7.212072 5.837245 6.159352 4.060714 2.081057 11 C 6.590540 4.011700 5.246940 3.809286 1.344500 12 C 4.083914 3.009919 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712535 3.806122 5.594978 2.957449 5.049803 16 C 1.734592 4.225109 7.157482 2.930352 4.262577 17 C 1.713029 6.334063 9.519525 4.972829 5.920000 18 C 2.540625 6.346888 8.769922 4.068076 5.337961 19 C 8.183119 11.567532 12.236235 7.969783 9.163177 20 C 3.979654 7.629975 9.466835 4.744393 6.048683 21 C 4.695207 8.722015 10.824420 6.068593 7.047211 22 C 6.069208 9.946457 11.619641 6.954567 7.955808 23 C 6.759193 10.210619 11.198242 6.756730 7.996745 24 C 6.292590 9.301277 9.892460 5.598774 7.132362 25 C 4.977817 7.982371 8.955962 4.460816 6.109269 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418413 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033247 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602350 1.352646 4.066185 3.684650 3.674675 32 H 7.999574 6.912356 6.800796 4.784150 3.123167 33 H 6.771566 3.403987 5.058937 4.300357 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241014 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244726 10.599357 6.036575 6.843723 37 H 4.419059 8.734803 11.356428 6.572858 7.302169 38 H 6.765842 10.809752 12.669231 7.976874 8.806920 39 H 7.118192 9.739808 9.728988 5.785604 7.456710 40 H 4.922037 7.360977 7.944464 3.609812 5.607466 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990265 6.111792 43 H 7.364439 2.554682 4.507690 5.765478 5.434415 44 H 4.146610 2.310725 6.150207 3.359381 2.072098 45 H 3.494411 3.840665 6.765622 2.719068 2.043568 46 H 4.204345 4.648683 5.471302 2.622580 5.177057 47 H 3.462162 4.386394 6.569941 3.940152 5.954600 48 H 4.608853 3.467869 4.877592 3.358349 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442871 6.431301 0.000000 9 N 9.176927 11.266730 7.627291 0.000000 10 C 1.320828 1.357194 5.736785 9.953814 0.000000 11 C 2.201424 1.321532 5.663398 11.336366 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293510 4.409253 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724075 15 C 5.734170 6.925571 3.169138 10.357304 6.776941 16 C 4.711392 6.427228 1.304398 8.888105 5.982470 17 C 6.029907 8.036489 2.305430 7.756008 7.345655 18 C 5.242466 7.366260 1.377543 6.858406 6.548449 19 C 8.244426 10.391792 6.482176 1.162487 9.106157 20 C 5.631016 7.867921 2.461142 5.389728 6.855019 21 C 6.548298 8.799791 3.730694 4.829853 7.728855 22 C 7.271408 9.522166 4.875026 3.508347 8.344822 23 C 7.191053 9.402548 5.085691 2.591201 8.171501 24 C 6.364063 8.533947 4.248321 3.508870 7.346052 25 C 5.531457 7.727828 2.867753 4.830974 6.646649 26 C 4.017570 4.363368 4.421439 11.335006 4.647100 27 C 4.389686 4.473324 5.177428 11.500557 4.769592 28 C 5.473596 5.047018 6.526683 12.813681 5.614689 29 C 6.165273 5.500886 7.201882 13.904808 6.287134 30 C 5.906979 5.407486 6.683473 13.777980 6.194173 31 C 4.901908 4.858142 5.358666 12.559363 5.423565 32 H 2.100222 2.150303 6.357746 9.659343 1.081906 33 H 3.230202 2.148954 6.155942 12.279559 3.145742 34 H 3.254504 5.039111 1.905309 8.155646 4.395734 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899884 8.926155 3.349440 7.712874 8.199923 37 H 6.920567 9.125690 4.072039 5.633696 8.125407 38 H 8.104798 10.336369 5.833605 3.491000 9.146973 39 H 6.620214 8.677824 4.888205 3.492309 7.481679 40 H 5.115884 7.206712 2.520812 5.645303 6.207713 41 H 4.181393 4.545555 4.920040 10.691866 4.576078 42 H 7.112497 6.226186 8.275211 14.906218 7.111687 43 H 6.703891 6.076777 7.445128 14.691529 6.962926 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208788 3.749573 46 H 5.635031 6.959951 2.985501 9.629244 6.663194 47 H 6.634275 7.914940 3.468628 10.540145 7.738838 48 H 6.076776 6.932283 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479215 17 C 7.207037 4.782700 4.811568 3.912245 4.669239 18 C 6.669694 4.379744 4.263792 3.667443 4.342919 19 C 10.375034 8.959009 8.918542 8.913519 9.256433 20 C 7.386581 5.359565 5.275882 4.929713 5.473907 21 C 8.379778 6.405380 6.522731 6.142184 6.763156 22 C 9.259320 7.483823 7.588292 7.339740 7.878721 23 C 9.257258 7.670900 7.619828 7.537241 7.927627 24 C 8.368440 6.824719 6.587683 6.593357 6.867908 25 C 7.390756 5.626453 5.332550 5.231806 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724541 3.582691 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766732 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351270 4.392920 3.848364 4.420313 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855835 3.585849 4.860541 5.904532 34 H 4.398154 2.662018 1.921868 2.469773 3.061720 35 H 4.898877 2.735720 2.167480 1.093485 2.153864 36 H 8.125489 5.740516 5.870851 4.948534 5.668838 37 H 8.625467 6.561889 6.816772 6.309111 7.040278 38 H 10.098960 8.346826 8.551143 8.270992 8.856980 39 H 8.615657 7.279890 6.927882 7.069098 7.210629 40 H 6.837746 5.136410 4.613932 4.607230 4.787282 41 H 4.019426 3.824103 2.724671 3.859929 3.813247 42 H 5.519603 6.130019 5.434766 6.172652 6.057064 43 H 4.996357 5.073721 4.697679 5.095524 5.347243 44 H 2.718741 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069157 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706991 3.511144 2.170117 1.092910 48 H 5.863048 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541159 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755624 27 C 4.868212 7.229869 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214727 7.958901 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479756 7.760381 32 H 6.768696 7.947562 7.061813 8.905526 7.158310 33 H 5.721198 7.616159 7.214118 11.288138 8.079304 34 H 2.422901 4.170343 3.155134 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862920 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779866 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776848 8.662130 13.614708 9.866077 44 H 3.376585 5.133027 5.001299 9.872368 6.121699 45 H 2.554309 3.921060 3.532129 8.118771 4.475666 46 H 2.763849 4.791628 4.182426 8.565470 5.078070 47 H 2.689319 4.480375 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029852 9.069996 9.021702 7.912347 6.702385 27 C 8.693037 9.599570 9.351456 8.128485 7.044647 28 C 10.075794 10.982462 10.709931 9.465122 8.405894 29 C 10.838905 11.845223 11.698922 10.508758 9.368177 30 C 10.323013 11.429364 11.445986 10.350493 9.120785 31 C 8.969691 10.099960 10.178105 9.135047 7.873458 32 H 7.941607 8.390480 8.112775 7.341039 6.832586 33 H 9.098844 10.063524 10.119923 9.215075 8.157197 34 H 5.100708 5.995093 5.839868 4.721992 3.527758 35 H 6.800803 8.069979 8.397398 7.540823 6.166303 36 H 2.928276 4.248909 5.272158 5.287111 4.290833 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243793 9.035672 8.656313 7.381273 6.398762 42 H 11.916186 12.911449 12.736223 11.525479 10.406902 43 H 11.054677 12.213230 12.312799 11.263148 10.000799 44 H 7.088526 8.245612 8.554958 7.776863 6.541023 45 H 5.419313 6.517948 6.812215 6.091250 4.901666 46 H 6.433148 7.420164 7.299489 6.144462 4.914607 47 H 6.774075 7.930461 8.086532 7.124216 5.812746 48 H 7.825948 8.928225 8.927640 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616424 5.599632 6.417024 7.180024 7.193867 33 H 3.148702 3.672825 4.081434 4.071324 3.593893 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335388 9.139819 10.509625 11.159129 10.518780 38 H 10.049419 10.624568 12.009677 12.843065 12.381098 39 H 8.133777 8.164794 9.447013 10.583103 10.566909 40 H 5.881140 6.106781 7.445555 8.456892 8.301516 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732404 5.437925 5.220940 47 H 4.003988 4.723032 5.635116 5.956179 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461401 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027100 4.973601 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850982 8.752857 8.539070 5.212962 5.205185 37 H 9.142018 8.404824 9.278382 5.630768 6.814911 38 H 11.035622 9.150799 10.906244 7.019734 8.938905 39 H 9.428988 7.387145 9.488313 5.010009 8.078555 40 H 7.113622 6.460442 7.566490 2.739796 5.624301 41 H 3.368901 5.262062 4.237040 3.170741 4.520414 42 H 3.389606 7.959839 4.838295 6.929723 6.060564 43 H 2.135761 7.983219 4.096216 6.552580 4.572749 44 H 2.806687 5.154058 2.676424 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024886 46 H 4.246018 7.406212 6.245682 2.639174 3.062187 47 H 4.424281 8.587438 6.821970 3.870537 2.512197 48 H 3.062406 7.870333 5.725503 3.736734 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305412 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305557 0.000000 40 H 4.763519 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801430 10.082438 7.315650 5.415758 42 H 11.087560 12.242255 13.914598 11.558295 9.475455 43 H 9.723635 11.167263 13.133743 11.531773 9.223254 44 H 6.023672 7.103598 9.054942 8.290247 6.096507 45 H 4.826183 5.526000 7.338636 6.660572 4.587172 46 H 5.803035 6.868178 8.444829 6.372293 4.036965 47 H 5.371083 6.958196 8.858601 7.544209 5.157729 48 H 6.700419 8.105695 9.917318 8.081540 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529722 0.000000 45 H 4.562573 7.194422 6.082956 1.772368 0.000000 46 H 3.490505 6.393066 6.056205 4.762104 4.404145 47 H 4.891492 6.870118 5.981904 4.903616 4.822735 48 H 3.550660 5.128920 4.541797 4.411932 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564740213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000031 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2854 2395. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000102 0.000000638 0.000000220 2 9 0.000000266 0.000001100 0.000000667 3 9 -0.000000383 0.000000479 -0.000000040 4 8 -0.000000175 0.000000008 -0.000000179 5 7 0.000000751 -0.000000074 0.000000230 6 7 0.000000715 -0.000000551 0.000000429 7 7 0.000000780 -0.000000443 0.000000376 8 7 -0.000000266 0.000000043 -0.000000076 9 7 -0.000000463 -0.000002052 -0.000001151 10 6 0.000000836 -0.000000853 0.000000322 11 6 0.000000895 0.000000077 0.000000625 12 6 0.000000443 0.000000061 0.000000404 13 6 0.000000112 0.000000304 0.000000197 14 6 -0.000000140 0.000000643 0.000000136 15 6 -0.000000537 0.000000759 -0.000000097 16 6 0.000000043 0.000000398 0.000000073 17 6 -0.000000004 0.000000189 0.000000042 18 6 -0.000000175 -0.000000127 -0.000000164 19 6 -0.000000338 -0.000001792 -0.000000911 20 6 -0.000000231 -0.000000516 -0.000000322 21 6 -0.000000069 -0.000000719 -0.000000373 22 6 -0.000000112 -0.000001101 -0.000000559 23 6 -0.000000409 -0.000001277 -0.000000764 24 6 -0.000000480 -0.000001144 -0.000000819 25 6 -0.000000359 -0.000000786 -0.000000542 26 6 0.000000013 0.000000556 0.000000289 27 6 -0.000000133 0.000000416 0.000000007 28 6 -0.000000172 0.000000605 0.000000117 29 6 -0.000000060 0.000000987 0.000000376 30 6 0.000000160 0.000001134 0.000000469 31 6 0.000000173 0.000000933 0.000000460 32 1 0.000000931 -0.000001053 0.000000224 33 1 0.000000875 0.000000204 0.000000733 34 1 -0.000000204 -0.000000095 -0.000000139 35 1 -0.000000036 0.000000903 0.000000345 36 1 0.000000010 0.000000153 0.000000058 37 1 0.000000055 -0.000000530 -0.000000181 38 1 -0.000000038 -0.000001249 -0.000000542 39 1 -0.000000602 -0.000001320 -0.000000925 40 1 -0.000000509 -0.000000609 -0.000000593 41 1 -0.000000260 0.000000128 -0.000000141 42 1 -0.000000066 0.000001125 0.000000420 43 1 0.000000243 0.000001408 0.000000741 44 1 0.000000605 0.000000457 0.000000560 45 1 0.000000471 0.000000035 0.000000388 46 1 -0.000000727 0.000000548 -0.000000286 47 1 -0.000000726 0.000000998 -0.000000091 48 1 -0.000000600 0.000001002 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000035 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= 5.87D-11 DEPred=-2.03D-11 R=-2.89D+00 Trust test=-2.89D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.02059307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13960 D85 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11743 -0.00000 0.00000 0.00000 0.00000 -3.11743 D88 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D91 0.00627 0.00000 0.00000 0.00000 0.00000 0.00627 D92 -3.13187 0.00000 0.00000 0.00000 0.00000 -3.13187 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D96 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13298 D99 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D100 0.00487 0.00000 0.00000 -0.00000 -0.00000 0.00487 D101 -3.12679 0.00000 0.00000 -0.00000 -0.00000 -3.12679 D102 0.01503 -0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000021 0.000004 NO Predicted change in Energy=-7.691292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976751 6.695597 2 9 0 -1.994332 10.815296 2.800160 3 9 0 2.387438 9.359507 -0.035672 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111717 11.204394 5.090344 6 7 0 2.122924 10.931874 5.939918 7 7 0 2.690430 12.624092 4.552355 8 7 0 -0.489788 7.380847 6.490490 9 7 0 3.765618 4.212181 11.970148 10 6 0 3.042696 11.808002 5.577968 11 6 0 1.467058 12.210282 4.272051 12 6 0 -0.110325 10.433973 5.116348 13 6 0 -0.055211 9.193690 4.184461 14 6 0 -1.352946 8.342990 4.379184 15 6 0 -1.366345 7.119117 3.456258 16 6 0 -1.476124 7.894297 5.808608 17 6 0 -2.183972 7.277374 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980440 4.692232 11.259922 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115407 6.360099 10.059239 22 6 0 0.815456 5.786423 10.908636 23 6 0 2.015155 5.281924 10.387160 24 6 0 2.268651 5.359955 9.011455 25 6 0 1.327995 5.932997 8.170794 26 6 0 0.069229 9.646552 2.735066 27 6 0 1.185629 9.289129 1.978594 28 6 0 1.300305 9.719492 0.666066 29 6 0 0.336652 10.505362 0.054535 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894625 10.438574 2.108513 32 1 0 4.000347 11.863029 6.078364 33 1 0 0.811835 12.606953 3.509000 34 1 0 0.897434 7.979329 5.329611 35 1 0 -2.211482 8.977550 4.142627 36 1 0 -2.733962 7.070050 8.957438 37 1 0 -1.029289 6.766741 10.479634 38 1 0 0.623727 5.733884 11.974878 39 1 0 3.197002 4.969301 8.608652 40 1 0 1.518820 5.987085 7.104856 41 1 0 1.958423 8.674990 2.423762 42 1 0 0.460290 10.822972 -0.974646 43 1 0 -1.568517 11.481841 0.371004 44 1 0 -0.941635 11.084347 4.839497 45 1 0 -0.251107 10.109704 6.148897 46 1 0 -0.485585 6.498866 3.638247 47 1 0 -2.260920 6.517501 3.635829 48 1 0 -1.365832 7.427484 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441513 3.878644 5.595276 2.844492 0.000000 6 N 5.931752 5.179138 6.184656 3.081329 1.348549 7 N 7.626892 5.318733 5.639088 4.496315 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375470 9 N 9.342770 12.683329 13.135222 9.003732 10.161986 10 C 7.212071 5.837237 6.159338 4.060718 2.081057 11 C 6.590529 4.011692 5.246951 3.809300 1.344500 12 C 4.083905 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712540 3.806123 5.594982 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972828 5.919996 18 C 2.540625 6.346886 8.769923 4.068076 5.337963 19 C 8.183118 11.567534 12.236239 7.969786 9.163191 20 C 3.979654 7.629975 9.466837 4.744394 6.048688 21 C 4.695208 8.722005 10.824413 6.068584 7.047194 22 C 6.069209 9.946449 11.619636 6.954560 7.955797 23 C 6.759192 10.210620 11.198246 6.756732 7.996757 24 C 6.292589 9.301287 9.892473 5.598787 7.132396 25 C 4.977815 7.982381 8.955974 4.460831 6.109303 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670624 29 C 7.835508 3.614969 2.350925 4.945901 5.142835 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602347 1.352646 4.066185 3.684650 3.674670 32 H 7.999576 6.912347 6.800775 4.784152 3.123166 33 H 6.771549 3.403977 5.058965 4.300375 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241020 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036574 6.843718 37 H 4.419060 8.734782 11.356413 6.572840 7.302131 38 H 6.765843 10.809738 12.669220 7.976863 8.806897 39 H 7.118190 9.739825 9.729010 5.785627 7.456762 40 H 4.922033 7.360996 7.944487 3.609843 5.607523 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111787 43 H 7.364435 2.554682 4.507690 5.765478 5.434409 44 H 4.146595 2.310726 6.150209 3.359381 2.072097 45 H 3.494405 3.840669 6.765620 2.719066 2.043569 46 H 4.204349 4.648685 5.471308 2.622579 5.177060 47 H 3.462169 4.386394 6.569944 3.940151 5.954600 48 H 4.608857 3.467871 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431311 0.000000 9 N 9.176949 11.266762 7.627291 0.000000 10 C 1.320828 1.357194 5.736796 9.953847 0.000000 11 C 2.201424 1.321532 5.663406 11.336389 2.085638 12 C 2.431784 3.599852 3.369546 10.035348 3.470243 13 C 3.293507 4.409257 2.965304 10.001554 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169136 10.357299 6.776942 16 C 4.711397 6.427231 1.304397 8.888105 5.982475 17 C 6.029912 8.036486 2.305430 7.756006 7.345659 18 C 5.242474 7.366266 1.377543 6.858406 6.548459 19 C 8.244447 10.391821 6.482176 1.162487 9.106187 20 C 5.631028 7.867933 2.461142 5.389728 6.855035 21 C 6.548287 8.799778 3.730691 4.829853 7.728845 22 C 7.271403 9.522160 4.875024 3.508347 8.344820 23 C 7.191072 9.402573 5.085690 2.591201 8.171527 24 C 6.364107 8.533999 4.248323 3.508869 7.346106 25 C 5.531500 7.727877 2.867756 4.830974 6.646701 26 C 4.017560 4.363367 4.421440 11.335009 4.647092 27 C 4.389672 4.473327 5.177429 11.500561 4.769582 28 C 5.473580 5.047017 6.526684 12.813685 5.614675 29 C 6.165259 5.500880 7.201883 13.904812 6.287119 30 C 5.906968 5.407476 6.683474 13.777983 6.194159 31 C 4.901899 4.858135 5.358667 12.559366 5.423555 32 H 2.100222 2.150303 6.357760 9.659384 1.081906 33 H 3.230202 2.148954 6.155947 12.279579 3.145742 34 H 3.254508 5.039125 1.905310 8.155649 4.395743 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899889 8.926151 3.349440 7.712871 8.199926 37 H 6.920535 9.125650 4.072033 5.633697 8.125373 38 H 8.104779 10.336347 5.833602 3.491000 9.146954 39 H 6.620277 8.677902 4.888208 3.492308 7.481756 40 H 5.115952 7.206787 2.520817 5.645304 6.207790 41 H 4.181379 4.545563 4.920042 10.691871 4.576071 42 H 7.112482 6.226178 8.275212 14.906222 7.111670 43 H 6.703880 6.076764 7.445128 14.691532 6.962912 44 H 3.259708 3.955396 4.079934 10.964994 4.116297 45 H 2.521044 4.186136 2.760491 9.208790 3.749575 46 H 5.635030 6.959960 2.985498 9.629238 6.663197 47 H 6.634275 7.914944 3.468626 10.540139 7.738840 48 H 6.076771 6.932285 4.175760 11.318395 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965567 2.518982 1.503247 2.479215 17 C 7.207029 4.782693 4.811565 3.912246 4.669242 18 C 6.669695 4.379740 4.263791 3.667442 4.342919 19 C 10.375054 8.959013 8.918545 8.913519 9.256429 20 C 7.386588 5.359563 5.275882 4.929713 5.473905 21 C 8.379761 6.405361 6.522720 6.142181 6.763159 22 C 9.259310 7.483808 7.588284 7.339737 7.878722 23 C 9.257274 7.670902 7.619829 7.537241 7.927624 24 C 8.368481 6.824737 6.587695 6.593359 6.867900 25 C 7.390795 5.626472 5.332563 5.231808 5.558165 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724552 3.582690 2.532715 3.619721 3.661286 28 C 4.385769 4.722856 3.806966 4.766733 4.653832 29 C 4.687432 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585858 4.860543 5.904540 34 H 4.398167 2.662018 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125479 5.740508 5.870849 4.948534 5.668842 37 H 8.625426 6.561853 6.816752 6.309105 7.040283 38 H 10.098936 8.346802 8.551130 8.270988 8.856983 39 H 8.615720 7.279920 6.927901 7.069102 7.210618 40 H 6.837810 5.136447 4.613956 4.607235 4.787269 41 H 4.019441 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434766 6.172652 6.057066 43 H 4.996350 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025699 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428715 2.798527 24 C 5.541159 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280739 6.755625 27 C 4.868213 7.229869 6.544556 10.511701 7.359633 28 C 6.122551 8.522671 7.897233 11.845926 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869204 8.214725 7.958900 12.719311 9.088071 31 C 4.527934 6.853055 6.606899 11.479758 7.760381 32 H 6.768703 7.947570 7.061826 8.905564 7.158331 33 H 5.721195 7.616146 7.214115 11.288155 8.079307 34 H 2.422900 4.170342 3.155134 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825922 2.737534 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881621 4.632053 2.674491 3.407310 40 H 3.779868 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746004 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776845 8.662128 13.614710 9.866076 44 H 3.376578 5.133014 5.001291 9.872369 6.121694 45 H 2.554308 3.921052 3.532124 8.118772 4.475663 46 H 2.763849 4.791631 4.182425 8.565464 5.078068 47 H 2.689320 4.480380 4.393035 9.430284 5.579060 48 H 3.434345 5.703685 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029843 9.069989 9.021704 7.912359 6.702397 27 C 8.693028 9.599564 9.351459 8.128498 7.044660 28 C 10.075786 10.982456 10.709934 9.465134 8.405906 29 C 10.838896 11.845217 11.698924 10.508770 9.368188 30 C 10.323004 11.429357 11.445987 10.350504 9.120795 31 C 8.969681 10.099952 10.178106 9.135058 7.873469 32 H 7.941601 8.390482 8.112808 7.341101 6.832643 33 H 9.098823 10.063511 10.119936 9.215112 8.157232 34 H 5.100699 5.995087 5.839871 4.722004 3.527772 35 H 6.800800 8.069976 8.397398 7.540826 6.166306 36 H 2.928281 4.248911 5.272154 5.287105 4.290827 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243785 9.035667 8.656316 7.381286 6.398776 42 H 11.916177 12.911443 12.736226 11.525490 10.406913 43 H 11.054667 12.213223 12.312801 11.263158 10.000809 44 H 7.088504 8.245594 8.554957 7.776878 6.541038 45 H 5.419291 6.517931 6.812215 6.091266 4.901684 46 H 6.433151 7.420164 7.299484 6.144452 4.914597 47 H 6.774083 7.930466 8.086528 7.124203 5.812733 48 H 7.825950 8.928224 8.927636 7.816057 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616414 5.599618 6.417004 7.180003 7.193850 33 H 3.148715 3.672849 4.081458 4.071341 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335369 9.139802 10.509608 11.159112 10.518761 38 H 10.049407 10.624557 12.009665 12.843053 12.381086 39 H 8.133797 8.164815 9.447034 10.583123 10.566928 40 H 5.881163 6.106806 7.445578 8.456913 8.301537 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651434 4.732409 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956181 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461389 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027109 4.973616 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850980 8.752865 8.539054 5.212961 5.205185 37 H 9.141999 8.404794 9.278337 5.630752 6.814904 38 H 11.035609 9.150785 10.906216 7.019723 8.938900 39 H 9.429006 7.387233 9.488372 5.010029 8.078560 40 H 7.113642 6.460525 7.566548 2.739827 5.624307 41 H 3.368901 5.262049 4.237067 3.170741 4.520414 42 H 3.389606 7.959816 4.838311 6.929723 6.060564 43 H 2.135761 7.983202 4.096214 6.552579 4.572748 44 H 2.806689 5.154059 2.676416 3.641912 2.556704 45 H 4.104507 4.599346 3.786180 2.555166 3.024891 46 H 4.246021 7.406213 6.245696 2.639171 3.062187 47 H 4.424282 8.587440 6.821974 3.870535 2.512196 48 H 3.062408 7.870328 5.725513 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305426 0.000000 38 H 4.707904 2.456626 0.000000 39 H 6.301678 4.959124 4.305556 0.000000 40 H 4.763510 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801415 10.082427 7.315673 5.415785 42 H 11.087559 12.242238 13.914586 11.558315 9.475476 43 H 9.723632 11.167244 13.133730 11.531791 9.223273 44 H 6.023659 7.103559 9.054915 8.290274 6.096537 45 H 4.826175 5.525961 7.338609 6.660600 4.587208 46 H 5.803038 6.868184 8.444832 6.372279 4.036946 47 H 5.371089 6.958211 8.858611 7.544190 5.157705 48 H 6.700423 8.105697 9.917320 8.081531 5.697116 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762102 4.404145 47 H 4.891495 6.870120 5.981905 4.903613 4.822736 48 H 3.550661 5.128923 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561981185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000016 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3128 1504. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 0.000000619 0.000000267 2 9 0.000000341 0.000001081 0.000000649 3 9 -0.000000332 0.000000456 -0.000000069 4 8 -0.000000080 -0.000000039 -0.000000055 5 7 0.000000531 -0.000000249 0.000000535 6 7 0.000000657 -0.000000509 0.000000131 7 7 0.000001149 -0.000000468 0.000000630 8 7 -0.000000157 0.000000026 -0.000000189 9 7 -0.000000450 -0.000002062 -0.000001136 10 6 0.000000881 -0.000000604 0.000000271 11 6 0.000000835 -0.000000163 0.000000527 12 6 0.000000459 0.000000249 0.000000388 13 6 -0.000000015 0.000000358 0.000000140 14 6 -0.000000176 0.000000641 0.000000142 15 6 -0.000000584 0.000000827 -0.000000063 16 6 -0.000000172 0.000000383 0.000000084 17 6 -0.000000122 0.000000175 0.000000040 18 6 -0.000000150 -0.000000073 -0.000000148 19 6 -0.000000425 -0.000001705 -0.000000995 20 6 -0.000000189 -0.000000546 -0.000000356 21 6 -0.000000114 -0.000000713 -0.000000318 22 6 -0.000000156 -0.000001130 -0.000000543 23 6 -0.000000276 -0.000001362 -0.000000745 24 6 -0.000000432 -0.000001142 -0.000000727 25 6 -0.000000401 -0.000000721 -0.000000604 26 6 -0.000000000 0.000000567 0.000000205 27 6 -0.000000163 0.000000402 0.000000065 28 6 -0.000000195 0.000000627 0.000000117 29 6 -0.000000036 0.000000972 0.000000355 30 6 0.000000119 0.000001129 0.000000570 31 6 0.000000133 0.000000925 0.000000471 32 1 0.000000901 -0.000001065 0.000000214 33 1 0.000000818 0.000000254 0.000000632 34 1 -0.000000119 -0.000000150 -0.000000151 35 1 -0.000000012 0.000000895 0.000000340 36 1 -0.000000021 0.000000169 0.000000040 37 1 0.000000067 -0.000000575 -0.000000179 38 1 -0.000000064 -0.000001261 -0.000000528 39 1 -0.000000587 -0.000001298 -0.000000946 40 1 -0.000000475 -0.000000591 -0.000000576 41 1 -0.000000275 0.000000128 -0.000000138 42 1 -0.000000068 0.000001135 0.000000397 43 1 0.000000242 0.000001415 0.000000729 44 1 0.000000592 0.000000442 0.000000607 45 1 0.000000488 0.000000018 0.000000327 46 1 -0.000000702 0.000000538 -0.000000278 47 1 -0.000000697 0.000001007 -0.000000097 48 1 -0.000000597 0.000000991 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000032 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= -4.50D-11 DEPred=-7.69D-12 R= 5.85D+00 Trust test= 5.85D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.77148217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D12 -3.10857 -0.00000 0.00000 0.00000 0.00000 -3.10857 D13 0.04390 0.00000 0.00000 0.00000 0.00000 0.04391 D14 -1.56029 -0.00000 0.00000 -0.00001 -0.00001 -1.56029 D15 2.57734 0.00000 0.00000 -0.00001 -0.00001 2.57733 D16 0.53725 -0.00000 0.00000 -0.00001 -0.00001 0.53724 D17 1.54141 -0.00000 0.00000 -0.00001 -0.00001 1.54140 D18 -0.60415 -0.00000 0.00000 -0.00001 -0.00001 -0.60416 D19 -2.64423 -0.00000 0.00000 -0.00001 -0.00001 -2.64425 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D23 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D25 3.13275 0.00000 0.00000 0.00000 0.00000 3.13275 D26 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01365 0.00000 0.00000 -0.00000 -0.00000 0.01365 D29 3.14150 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0.00000 0.00000 0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 -0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.288521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976747 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387430 9.359497 -0.035676 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111723 11.204390 5.090345 6 7 0 2.122922 10.931869 5.939929 7 7 0 2.690452 12.624069 4.552355 8 7 0 -0.489790 7.380852 6.490492 9 7 0 3.765626 4.212197 11.970148 10 6 0 3.042704 11.807986 5.577979 11 6 0 1.467079 12.210266 4.272044 12 6 0 -0.110323 10.433977 5.116347 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352950 8.342995 4.379186 15 6 0 -1.366355 7.119122 3.456259 16 6 0 -1.476127 7.894301 5.808610 17 6 0 -2.183975 7.277370 8.050631 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980446 4.692245 11.259922 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115422 6.360070 10.059235 22 6 0 0.815444 5.786397 10.908632 23 6 0 2.015159 5.281932 10.387159 24 6 0 2.268669 5.359995 9.011459 25 6 0 1.328010 5.933032 8.170798 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300298 9.719486 0.666063 29 6 0 0.336647 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000351 11.863011 6.078382 33 1 0 0.811866 12.606934 3.508984 34 1 0 0.897431 7.979331 5.329611 35 1 0 -2.211485 8.977557 4.142631 36 1 0 -2.733967 7.070044 8.957437 37 1 0 -1.029318 6.766683 10.479628 38 1 0 0.623703 5.733832 11.974871 39 1 0 3.197033 4.969368 8.608659 40 1 0 1.518846 5.987145 7.104864 41 1 0 1.958416 8.674984 2.423760 42 1 0 0.460284 10.822967 -0.974649 43 1 0 -1.568519 11.481843 0.371003 44 1 0 -0.941629 11.084355 4.839493 45 1 0 -0.251110 10.109709 6.148896 46 1 0 -0.485594 6.498870 3.638246 47 1 0 -2.260930 6.517508 3.635832 48 1 0 -1.365844 7.427490 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441520 3.878649 5.595279 2.844487 0.000000 6 N 5.931752 5.179143 6.184673 3.081331 1.348549 7 N 7.626900 5.318743 5.639085 4.496302 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375465 9 N 9.342771 12.683327 13.135218 9.003729 10.161971 10 C 7.212073 5.837245 6.159351 4.060714 2.081057 11 C 6.590540 4.011700 5.246941 3.809287 1.344500 12 C 4.083914 3.009920 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712535 3.806122 5.594979 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972829 5.920001 18 C 2.540625 6.346889 8.769922 4.068076 5.337962 19 C 8.183119 11.567532 12.236235 7.969783 9.163178 20 C 3.979654 7.629976 9.466835 4.744394 6.048683 21 C 4.695207 8.722016 10.824420 6.068593 7.047212 22 C 6.069208 9.946458 11.619641 6.954567 7.955809 23 C 6.759193 10.210619 11.198242 6.756730 7.996746 24 C 6.292590 9.301278 9.892460 5.598774 7.132363 25 C 4.977817 7.982372 8.955962 4.460816 6.109270 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704448 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999575 6.912356 6.800794 4.784150 3.123167 33 H 6.771566 3.403987 5.058939 4.300358 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241015 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244726 10.599357 6.036575 6.843723 37 H 4.419059 8.734803 11.356428 6.572858 7.302169 38 H 6.765842 10.809752 12.669231 7.976875 8.806921 39 H 7.118192 9.739808 9.728988 5.785605 7.456711 40 H 4.922036 7.360978 7.944464 3.609813 5.607467 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111792 43 H 7.364439 2.554682 4.507690 5.765478 5.434415 44 H 4.146610 2.310725 6.150206 3.359381 2.072098 45 H 3.494412 3.840666 6.765622 2.719068 2.043568 46 H 4.204345 4.648683 5.471303 2.622580 5.177058 47 H 3.462161 4.386394 6.569941 3.940152 5.954600 48 H 4.608853 3.467869 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442872 6.431301 0.000000 9 N 9.176929 11.266732 7.627291 0.000000 10 C 1.320828 1.357194 5.736785 9.953817 0.000000 11 C 2.201424 1.321532 5.663399 11.336368 2.085638 12 C 2.431783 3.599852 3.369546 10.035344 3.470243 13 C 3.293510 4.409253 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925572 3.169138 10.357304 6.776941 16 C 4.711393 6.427229 1.304398 8.888105 5.982471 17 C 6.029909 8.036490 2.305430 7.756008 7.345656 18 C 5.242467 7.366261 1.377543 6.858406 6.548450 19 C 8.244427 10.391794 6.482176 1.162487 9.106159 20 C 5.631017 7.867922 2.461142 5.389728 6.855020 21 C 6.548299 8.799793 3.730694 4.829853 7.728856 22 C 7.271409 9.522167 4.875026 3.508347 8.344824 23 C 7.191054 9.402550 5.085691 2.591201 8.171503 24 C 6.364065 8.533949 4.248321 3.508870 7.346054 25 C 5.531459 7.727830 2.867753 4.830974 6.646651 26 C 4.017569 4.363368 4.421439 11.335006 4.647099 27 C 4.389685 4.473324 5.177428 11.500557 4.769591 28 C 5.473595 5.047018 6.526683 12.813681 5.614688 29 C 6.165273 5.500886 7.201883 13.904808 6.287133 30 C 5.906979 5.407485 6.683473 13.777980 6.194172 31 C 4.901907 4.858142 5.358666 12.559363 5.423565 32 H 2.100222 2.150303 6.357747 9.659346 1.081906 33 H 3.230202 2.148954 6.155943 12.279561 3.145742 34 H 3.254505 5.039112 1.905309 8.155646 4.395735 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899886 8.926156 3.349440 7.712874 8.199924 37 H 6.920568 9.125690 4.072039 5.633696 8.125409 38 H 8.104799 10.336370 5.833605 3.491000 9.146974 39 H 6.620216 8.677827 4.888205 3.492308 7.481681 40 H 5.115885 7.206714 2.520812 5.645303 6.207714 41 H 4.181392 4.545555 4.920040 10.691866 4.576077 42 H 7.112497 6.226185 8.275211 14.906218 7.111686 43 H 6.703890 6.076777 7.445128 14.691529 6.962926 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208789 3.749573 46 H 5.635032 6.959951 2.985501 9.629244 6.663194 47 H 6.634275 7.914941 3.468628 10.540145 7.738838 48 H 6.076776 6.932283 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479215 17 C 7.207037 4.782701 4.811568 3.912245 4.669239 18 C 6.669694 4.379744 4.263792 3.667443 4.342919 19 C 10.375035 8.959010 8.918543 8.913519 9.256433 20 C 7.386582 5.359565 5.275882 4.929713 5.473907 21 C 8.379779 6.405380 6.522731 6.142184 6.763156 22 C 9.259321 7.483823 7.588292 7.339740 7.878722 23 C 9.257259 7.670900 7.619828 7.537241 7.927627 24 C 8.368441 6.824719 6.587683 6.593357 6.867908 25 C 7.390757 5.626453 5.332551 5.231806 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582690 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351270 4.392920 3.848364 4.420314 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855835 3.585850 4.860541 5.904532 34 H 4.398155 2.662018 1.921868 2.469773 3.061720 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125489 5.740516 5.870851 4.948534 5.668838 37 H 8.625468 6.561889 6.816772 6.309111 7.040278 38 H 10.098961 8.346826 8.551143 8.270992 8.856980 39 H 8.615659 7.279890 6.927882 7.069098 7.210629 40 H 6.837747 5.136410 4.613932 4.607230 4.787282 41 H 4.019427 3.824103 2.724671 3.859930 3.813248 42 H 5.519603 6.130019 5.434766 6.172652 6.057064 43 H 4.996356 5.073721 4.697679 5.095525 5.347243 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069158 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280737 6.755625 27 C 4.868212 7.229870 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214727 7.958901 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479756 7.760382 32 H 6.768696 7.947564 7.061814 8.905529 7.158312 33 H 5.721198 7.616159 7.214118 11.288139 8.079304 34 H 2.422901 4.170343 3.155134 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862920 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776848 8.662130 13.614708 9.866077 44 H 3.376585 5.133027 5.001299 9.872368 6.121699 45 H 2.554309 3.921060 3.532129 8.118772 4.475666 46 H 2.763849 4.791628 4.182426 8.565470 5.078070 47 H 2.689319 4.480375 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029852 9.069996 9.021702 7.912347 6.702385 27 C 8.693037 9.599570 9.351456 8.128485 7.044647 28 C 10.075794 10.982462 10.709931 9.465122 8.405894 29 C 10.838905 11.845223 11.698922 10.508758 9.368177 30 C 10.323013 11.429364 11.445986 10.350493 9.120785 31 C 8.969691 10.099960 10.178105 9.135047 7.873458 32 H 7.941609 8.390482 8.112777 7.341041 6.832588 33 H 9.098844 10.063525 10.119924 9.215076 8.157198 34 H 5.100708 5.995094 5.839869 4.721992 3.527758 35 H 6.800803 8.069979 8.397398 7.540823 6.166303 36 H 2.928276 4.248909 5.272157 5.287111 4.290833 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243793 9.035672 8.656313 7.381273 6.398762 42 H 11.916186 12.911450 12.736223 11.525479 10.406902 43 H 11.054678 12.213231 12.312799 11.263148 10.000799 44 H 7.088526 8.245612 8.554958 7.776864 6.541023 45 H 5.419314 6.517948 6.812215 6.091250 4.901666 46 H 6.433148 7.420164 7.299489 6.144462 4.914607 47 H 6.774075 7.930461 8.086532 7.124216 5.812746 48 H 7.825949 8.928225 8.927640 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616423 5.599631 6.417022 7.180022 7.193866 33 H 3.148702 3.672827 4.081436 4.071326 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024558 9.210675 37 H 8.335388 9.139819 10.509625 11.159130 10.518780 38 H 10.049419 10.624569 12.009677 12.843065 12.381099 39 H 8.133778 8.164794 9.447013 10.583103 10.566910 40 H 5.881140 6.106781 7.445555 8.456892 8.301517 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651430 4.732404 5.437925 5.220940 47 H 4.003988 4.723032 5.635117 5.956179 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461400 0.000000 33 H 3.094385 4.161930 0.000000 34 H 4.431121 5.027101 4.973602 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850983 8.752858 8.539070 5.212962 5.205185 37 H 9.142019 8.404826 9.278382 5.630768 6.814911 38 H 11.035622 9.150801 10.906245 7.019734 8.938905 39 H 9.428988 7.387147 9.488315 5.010009 8.078555 40 H 7.113622 6.460444 7.566491 2.739796 5.624301 41 H 3.368901 5.262061 4.237042 3.170741 4.520414 42 H 3.389606 7.959837 4.838296 6.929723 6.060564 43 H 2.135761 7.983218 4.096216 6.552580 4.572749 44 H 2.806687 5.154058 2.676424 3.641914 2.556707 45 H 4.104505 4.599343 3.786183 2.555168 3.024886 46 H 4.246018 7.406212 6.245683 2.639174 3.062187 47 H 4.424281 8.587438 6.821970 3.870537 2.512197 48 H 3.062406 7.870333 5.725503 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305412 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305557 0.000000 40 H 4.763519 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801430 10.082438 7.315650 5.415758 42 H 11.087560 12.242255 13.914598 11.558296 9.475455 43 H 9.723635 11.167263 13.133743 11.531773 9.223254 44 H 6.023673 7.103598 9.054942 8.290248 6.096507 45 H 4.826183 5.526000 7.338636 6.660572 4.587173 46 H 5.803034 6.868178 8.444829 6.372294 4.036965 47 H 5.371083 6.958196 8.858601 7.544209 5.157729 48 H 6.700419 8.105695 9.917318 8.081540 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762104 4.404146 47 H 4.891493 6.870118 5.981904 4.903616 4.822735 48 H 3.550661 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564222712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000016 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1329 707. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 0.000000638 0.000000218 2 9 0.000000292 0.000001088 0.000000662 3 9 -0.000000366 0.000000474 -0.000000051 4 8 -0.000000155 0.000000002 -0.000000144 5 7 0.000000726 -0.000000046 0.000000260 6 7 0.000000738 -0.000000614 0.000000414 7 7 0.000000787 -0.000000487 0.000000450 8 7 -0.000000221 0.000000051 -0.000000124 9 7 -0.000000402 -0.000002092 -0.000001094 10 6 0.000000856 -0.000000766 0.000000288 11 6 0.000000872 0.000000071 0.000000552 12 6 0.000000424 0.000000101 0.000000396 13 6 0.000000079 0.000000292 0.000000173 14 6 -0.000000145 0.000000636 0.000000152 15 6 -0.000000556 0.000000775 -0.000000091 16 6 -0.000000055 0.000000420 0.000000042 17 6 -0.000000040 0.000000201 0.000000023 18 6 -0.000000174 -0.000000148 -0.000000101 19 6 -0.000000588 -0.000001629 -0.000001139 20 6 -0.000000215 -0.000000518 -0.000000335 21 6 -0.000000067 -0.000000721 -0.000000324 22 6 0.000000007 -0.000001155 -0.000000598 23 6 -0.000000306 -0.000001343 -0.000000694 24 6 -0.000000488 -0.000001164 -0.000000656 25 6 -0.000000331 -0.000000796 -0.000000552 26 6 0.000000013 0.000000569 0.000000254 27 6 -0.000000152 0.000000418 0.000000033 28 6 -0.000000172 0.000000607 0.000000128 29 6 -0.000000053 0.000000987 0.000000365 30 6 0.000000144 0.000001135 0.000000498 31 6 0.000000175 0.000000918 0.000000480 32 1 0.000000935 -0.000001067 0.000000236 33 1 0.000000874 0.000000202 0.000000741 34 1 -0.000000189 -0.000000099 -0.000000152 35 1 -0.000000023 0.000000897 0.000000348 36 1 0.000000000 0.000000154 0.000000069 37 1 0.000000054 -0.000000520 -0.000000181 38 1 -0.000000050 -0.000001226 -0.000000561 39 1 -0.000000632 -0.000001320 -0.000000944 40 1 -0.000000512 -0.000000619 -0.000000602 41 1 -0.000000270 0.000000132 -0.000000142 42 1 -0.000000066 0.000001129 0.000000409 43 1 0.000000239 0.000001411 0.000000736 44 1 0.000000609 0.000000445 0.000000574 45 1 0.000000481 0.000000036 0.000000380 46 1 -0.000000720 0.000000544 -0.000000286 47 1 -0.000000714 0.000001000 -0.000000095 48 1 -0.000000598 0.000000996 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000044 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= 1.46D-11 DEPred=-7.29D-12 R=-2.00D+00 Trust test=-2.00D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.77522277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 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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 0.000030 0.000004 NO Predicted change in Energy=-1.613230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976752 6.695597 2 9 0 -1.994333 10.815293 2.800159 3 9 0 2.387443 9.359513 -0.035669 4 8 0 1.081010 8.426308 4.480075 5 7 0 1.111713 11.204396 5.090344 6 7 0 2.122924 10.931875 5.939914 7 7 0 2.690420 12.624101 4.552358 8 7 0 -0.489787 7.380844 6.490489 9 7 0 3.765615 4.212176 11.970148 10 6 0 3.042692 11.808007 5.577965 11 6 0 1.467048 12.210289 4.272055 12 6 0 -0.110326 10.433971 5.116349 13 6 0 -0.055210 9.193688 4.184461 14 6 0 -1.352945 8.342987 4.379183 15 6 0 -1.366342 7.119114 3.456257 16 6 0 -1.476123 7.894294 5.808607 17 6 0 -2.183970 7.277376 8.050632 18 6 0 -0.864727 7.031733 7.769225 19 6 0 2.980438 4.692228 11.259921 20 6 0 0.122833 6.437033 8.679356 21 6 0 -0.115399 6.360115 10.059241 22 6 0 0.815464 5.786438 10.908638 23 6 0 2.015153 5.281921 10.387159 24 6 0 2.268642 5.359936 9.011452 25 6 0 1.327987 5.932979 8.170791 26 6 0 0.069230 9.646552 2.735067 27 6 0 1.185632 9.289131 1.978595 28 6 0 1.300309 9.719496 0.666068 29 6 0 0.336655 10.505365 0.054536 30 6 0 -0.781837 10.868903 0.796899 31 6 0 -0.894624 10.438572 2.108513 32 1 0 4.000344 11.863035 6.078359 33 1 0 0.811822 12.606961 3.509008 34 1 0 0.897436 7.979327 5.329611 35 1 0 -2.211481 8.977546 4.142625 36 1 0 -2.733961 7.070053 8.957439 37 1 0 -1.029275 6.766771 10.479637 38 1 0 0.623740 5.733911 11.974882 39 1 0 3.196987 4.969268 8.608647 40 1 0 1.518806 5.987055 7.104852 41 1 0 1.958426 8.674993 2.423764 42 1 0 0.460294 10.822976 -0.974644 43 1 0 -1.568516 11.481840 0.371004 44 1 0 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6.334057 9.519526 4.972828 5.919993 18 C 2.540625 6.346885 8.769923 4.068076 5.337962 19 C 8.183117 11.567533 12.236239 7.969786 9.163195 20 C 3.979654 7.629974 9.466837 4.744394 6.048689 21 C 4.695208 8.721999 10.824409 6.068578 7.047184 22 C 6.069209 9.946445 11.619632 6.954556 7.955789 23 C 6.759192 10.210619 11.198246 6.756733 7.996760 24 C 6.292588 9.301292 9.892478 5.598793 7.132410 25 C 4.977814 7.982386 8.955980 4.460838 6.109318 26 C 5.260944 2.372442 3.624015 2.357488 3.010146 27 C 6.418413 3.621645 2.346607 2.648171 3.654680 28 C 7.588211 4.075509 1.343088 4.033246 4.670622 29 C 7.835508 3.614969 2.350925 4.945901 5.142832 30 C 6.922657 2.342237 3.607737 4.796067 4.704441 31 C 5.602345 1.352646 4.066184 3.684650 3.674669 32 H 7.999576 6.912345 6.800765 4.784153 3.123166 33 H 6.771541 3.403975 5.058976 4.300383 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241023 35 H 2.843640 2.286194 6.225283 3.355329 4.111040 36 H 2.447689 7.244720 10.599358 6.036573 6.843714 37 H 4.419061 8.734772 11.356405 6.572831 7.302110 38 H 6.765843 10.809731 12.669214 7.976856 8.806882 39 H 7.118189 9.739832 9.729019 5.785636 7.456785 40 H 4.922031 7.361005 7.944498 3.609857 5.607549 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869204 4.502709 2.595631 5.990264 6.111784 43 H 7.364434 2.554682 4.507690 5.765478 5.434407 44 H 4.146588 2.310727 6.150209 3.359381 2.072097 45 H 3.494401 3.840670 6.765619 2.719066 2.043569 46 H 4.204351 4.648686 5.471311 2.622579 5.177061 47 H 3.462173 4.386394 6.569946 3.940150 5.954601 48 H 4.608860 3.467872 4.877595 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442883 6.431315 0.000000 9 N 9.176955 11.266771 7.627291 0.000000 10 C 1.320828 1.357194 5.736800 9.953856 0.000000 11 C 2.201424 1.321532 5.663408 11.336395 2.085638 12 C 2.431784 3.599852 3.369546 10.035348 3.470243 13 C 3.293505 4.409259 2.965304 10.001554 4.286434 14 C 4.606504 5.891241 2.475555 10.044202 5.724077 15 C 5.734167 6.925578 3.169135 10.357297 6.776942 16 C 4.711398 6.427232 1.304397 8.888104 5.982477 17 C 6.029911 8.036483 2.305430 7.756006 7.345658 18 C 5.242476 7.366267 1.377543 6.858405 6.548461 19 C 8.244452 10.391829 6.482175 1.162487 9.106196 20 C 5.631031 7.867936 2.461142 5.389727 6.855039 21 C 6.548277 8.799767 3.730690 4.829853 7.728835 22 C 7.271395 9.522153 4.875023 3.508347 8.344813 23 C 7.191077 9.402579 5.085690 2.591201 8.171535 24 C 6.364124 8.534020 4.248324 3.508869 7.346128 25 C 5.531519 7.727897 2.867757 4.830973 6.646722 26 C 4.017556 4.363368 4.421440 11.335009 4.647089 27 C 4.389666 4.473328 5.177429 11.500561 4.769578 28 C 5.473573 5.047017 6.526685 12.813685 5.614669 29 C 6.165253 5.500877 7.201883 13.904812 6.287113 30 C 5.906963 5.407473 6.683474 13.777983 6.194154 31 C 4.901895 4.858132 5.358666 12.559366 5.423551 32 H 2.100222 2.150303 6.357765 9.659395 1.081906 33 H 3.230202 2.148954 6.155949 12.279584 3.145742 34 H 3.254509 5.039130 1.905310 8.155649 4.395747 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899888 8.926146 3.349440 7.712870 8.199924 37 H 6.920515 9.125627 4.072031 5.633697 8.125352 38 H 8.104765 10.336331 5.833601 3.490999 9.146940 39 H 6.620304 8.677935 4.888210 3.492307 7.481790 40 H 5.115982 7.206821 2.520820 5.645304 6.207824 41 H 4.181373 4.545566 4.920043 10.691871 4.576067 42 H 7.112475 6.226175 8.275212 14.906222 7.111663 43 H 6.703876 6.076760 7.445128 14.691532 6.962907 44 H 3.259709 3.955394 4.079932 10.964993 4.116297 45 H 2.521045 4.186135 2.760491 9.208789 3.749576 46 H 5.635029 6.959964 2.985497 9.629236 6.663198 47 H 6.634275 7.914946 3.468626 10.540137 7.738841 48 H 6.076769 6.932286 4.175759 11.318393 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380063 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883340 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965566 2.518981 1.503247 2.479215 17 C 7.207025 4.782688 4.811564 3.912246 4.669245 18 C 6.669694 4.379737 4.263790 3.667442 4.342919 19 C 10.375059 8.959013 8.918545 8.913518 9.256427 20 C 7.386589 5.359561 5.275882 4.929713 5.473905 21 C 8.379749 6.405350 6.522714 6.142179 6.763160 22 C 9.259301 7.483800 7.588279 7.339736 7.878724 23 C 9.257279 7.670901 7.619829 7.537240 7.927622 24 C 8.368499 6.824745 6.587700 6.593360 6.867897 25 C 7.390812 5.626481 5.332569 5.231809 5.558162 26 C 3.299845 2.514513 1.523586 2.534755 2.994816 27 C 3.724556 3.582690 2.532715 3.619721 3.661288 28 C 4.385772 4.722856 3.806966 4.766734 4.653833 29 C 4.687433 5.082011 4.350900 5.121835 5.092995 30 C 4.351266 4.392920 3.848365 4.420314 4.634085 31 C 3.660245 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211505 6.628396 7.627682 33 H 1.081162 2.855833 3.585863 4.860544 5.904544 34 H 4.398172 2.662018 1.921868 2.469772 3.061717 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125474 5.740503 5.870847 4.948535 5.668844 37 H 8.625404 6.561835 6.816742 6.309101 7.040286 38 H 10.098920 8.346789 8.551122 8.270986 8.856985 39 H 8.615747 7.279934 6.927910 7.069104 7.210613 40 H 6.837840 5.136465 4.613968 4.607237 4.787262 41 H 4.019446 3.824102 2.724671 3.859931 3.813251 42 H 5.519605 6.130019 5.434766 6.172653 6.057068 43 H 4.996347 5.073721 4.697679 5.095524 5.347246 44 H 2.718734 1.091196 2.188470 2.809999 4.220992 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069172 4.220269 2.783100 2.168432 1.092506 47 H 6.834500 4.706990 3.511145 2.170116 1.092910 48 H 5.863056 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695922 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715869 1.402410 22 C 5.975345 4.403147 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942217 3.762451 2.451143 2.423824 25 C 4.158089 3.762405 2.485259 3.716555 1.401822 26 C 3.860722 6.240604 5.749114 10.280739 6.755624 27 C 4.868213 7.229869 6.544556 10.511701 7.359633 28 C 6.122551 8.522671 7.897233 11.845926 8.739210 29 C 6.573673 8.983930 8.545517 12.897395 9.538583 30 C 5.869203 8.214724 7.958900 12.719311 9.088071 31 C 4.527934 6.853054 6.606898 11.479758 7.760381 32 H 6.768705 7.947570 7.061829 8.905575 7.158336 33 H 5.721195 7.616140 7.214113 11.288159 8.079307 34 H 2.422901 4.170342 3.155134 7.093130 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603773 2.939271 37 H 4.825920 2.737537 2.728299 4.581524 2.162659 38 H 6.862917 5.066089 4.646227 2.674003 3.406726 39 H 6.183362 5.881619 4.632053 2.674490 3.407309 40 H 3.779869 4.033606 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264540 9.746004 6.892771 42 H 7.638022 10.050821 9.622082 13.914804 10.608962 43 H 6.515102 8.776844 8.662127 13.614710 9.866076 44 H 3.376575 5.133008 5.001287 9.872367 6.121691 45 H 2.554307 3.921047 3.532121 8.118771 4.475660 46 H 2.763849 4.791633 4.182425 8.565462 5.078067 47 H 2.689321 4.480384 4.393036 9.430282 5.579061 48 H 3.434345 5.703687 5.399192 10.233743 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029837 9.069984 9.021704 7.912364 6.702402 27 C 8.693024 9.599560 9.351459 8.128503 7.044666 28 C 10.075781 10.982452 10.709934 9.465139 8.405911 29 C 10.838892 11.845212 11.698924 10.508775 9.368193 30 C 10.322998 11.429352 11.445987 10.350508 9.120800 31 C 8.969675 10.099948 10.178106 9.135062 7.873474 32 H 7.941593 8.390476 8.112818 7.341125 6.832666 33 H 9.098812 10.063502 10.119940 9.215127 8.157247 34 H 5.100694 5.995083 5.839871 4.722009 3.527779 35 H 6.800798 8.069975 8.397398 7.540828 6.166307 36 H 2.928283 4.248912 5.272153 5.287102 4.290824 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243781 9.035663 8.656317 7.381292 6.398782 42 H 11.916173 12.911439 12.736226 11.525495 10.406918 43 H 11.054662 12.213218 12.312800 11.263163 10.000814 44 H 7.088492 8.245584 8.554956 7.776884 6.541045 45 H 5.419280 6.517921 6.812213 6.091273 4.901693 46 H 6.433153 7.420165 7.299482 6.144447 4.914592 47 H 6.774088 7.930470 8.086527 7.124198 5.812727 48 H 7.825951 8.928225 8.927635 7.816054 6.534586 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616410 5.599611 6.416996 7.179995 7.193843 33 H 3.148722 3.672859 4.081468 4.071347 3.593902 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294802 8.306129 9.593837 10.024556 9.210671 37 H 8.335360 9.139793 10.509599 11.159103 10.518752 38 H 10.049399 10.624550 12.009659 12.843046 12.381078 39 H 8.133806 8.164824 9.447043 10.583132 10.566937 40 H 5.881174 6.106817 7.445588 8.456923 8.301546 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930177 4.986493 4.051489 45 H 3.459966 4.486533 5.711442 6.135411 5.431571 46 H 3.321369 3.651436 4.732411 5.437932 5.220945 47 H 4.003990 4.723036 5.635121 5.956182 5.402029 48 H 2.662835 3.187477 3.923732 4.232050 3.844454 31 32 33 34 35 31 C 0.000000 32 H 6.461384 0.000000 33 H 3.094390 4.161930 0.000000 34 H 4.431121 5.027112 4.973622 0.000000 35 H 2.829544 7.117576 4.765971 3.474297 0.000000 36 H 7.850978 8.752865 8.539046 5.212960 5.205185 37 H 9.141989 8.404774 9.278314 5.630743 6.814900 38 H 11.035601 9.150770 10.906200 7.019717 8.938898 39 H 9.429014 7.387270 9.488397 5.010037 8.078563 40 H 7.113652 6.460562 7.566575 2.739841 5.624310 41 H 3.368901 5.262043 4.237078 3.170741 4.520415 42 H 3.389606 7.959807 4.838317 6.929723 6.060564 43 H 2.135761 7.983196 4.096215 6.552580 4.572747 44 H 2.806690 5.154059 2.676413 3.641912 2.556703 45 H 4.104507 4.599348 3.786178 2.555166 3.024892 46 H 4.246022 7.406214 6.245703 2.639170 3.062187 47 H 4.424282 8.587440 6.821977 3.870535 2.512196 48 H 3.062409 7.870326 5.725518 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305433 0.000000 38 H 4.707907 2.456627 0.000000 39 H 6.301674 4.959124 4.305556 0.000000 40 H 4.763506 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801407 10.082420 7.315682 5.415797 42 H 11.087559 12.242229 13.914579 11.558324 9.475486 43 H 9.723631 11.167234 13.133722 11.531799 9.223282 44 H 6.023652 7.103540 9.054901 8.290286 6.096553 45 H 4.826170 5.525941 7.338595 6.660613 4.587226 46 H 5.803040 6.868187 8.444835 6.372272 4.036937 47 H 5.371094 6.958220 8.858617 7.544181 5.157694 48 H 6.700425 8.105700 9.917321 8.081526 5.697111 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986483 4.529726 0.000000 45 H 4.562570 7.194422 6.082959 1.772368 0.000000 46 H 3.490513 6.393073 6.056210 4.762102 4.404144 47 H 4.891497 6.870122 5.981905 4.903611 4.822737 48 H 3.550662 5.128924 4.541801 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561786413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000026 0.000008 -0.000013 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1279 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3128 1504. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 0.000000622 0.000000271 2 9 0.000000360 0.000001073 0.000000645 3 9 -0.000000325 0.000000449 -0.000000071 4 8 -0.000000087 -0.000000039 -0.000000019 5 7 0.000000600 -0.000000218 0.000000604 6 7 0.000000569 -0.000000502 0.000000032 7 7 0.000001191 -0.000000386 0.000000564 8 7 -0.000000120 -0.000000008 -0.000000114 9 7 -0.000000453 -0.000002065 -0.000001139 10 6 0.000000867 -0.000000651 0.000000349 11 6 0.000000748 -0.000000284 0.000000527 12 6 0.000000507 0.000000290 0.000000384 13 6 -0.000000011 0.000000373 0.000000152 14 6 -0.000000165 0.000000619 0.000000128 15 6 -0.000000597 0.000000841 -0.000000067 16 6 -0.000000257 0.000000398 0.000000124 17 6 -0.000000072 0.000000167 0.000000026 18 6 -0.000000127 -0.000000061 -0.000000196 19 6 -0.000000317 -0.000001761 -0.000000897 20 6 -0.000000205 -0.000000531 -0.000000412 21 6 -0.000000113 -0.000000713 -0.000000312 22 6 -0.000000265 -0.000001083 -0.000000506 23 6 -0.000000284 -0.000001356 -0.000000779 24 6 -0.000000426 -0.000001126 -0.000000824 25 6 -0.000000423 -0.000000707 -0.000000610 26 6 0.000000003 0.000000553 0.000000204 27 6 -0.000000162 0.000000395 0.000000073 28 6 -0.000000205 0.000000642 0.000000095 29 6 -0.000000030 0.000000964 0.000000352 30 6 0.000000109 0.000001128 0.000000596 31 6 0.000000112 0.000000941 0.000000458 32 1 0.000000933 -0.000001055 0.000000227 33 1 0.000000842 0.000000263 0.000000636 34 1 -0.000000115 -0.000000145 -0.000000171 35 1 -0.000000011 0.000000900 0.000000339 36 1 -0.000000041 0.000000169 0.000000036 37 1 0.000000065 -0.000000592 -0.000000178 38 1 -0.000000068 -0.000001273 -0.000000520 39 1 -0.000000574 -0.000001293 -0.000000946 40 1 -0.000000463 -0.000000588 -0.000000558 41 1 -0.000000280 0.000000126 -0.000000135 42 1 -0.000000070 0.000001136 0.000000397 43 1 0.000000246 0.000001415 0.000000725 44 1 0.000000588 0.000000433 0.000000626 45 1 0.000000481 0.000000013 0.000000301 46 1 -0.000000696 0.000000538 -0.000000276 47 1 -0.000000694 0.000001004 -0.000000099 48 1 -0.000000596 0.000000984 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000046 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -2.73D-12 DEPred=-1.61D-11 R= 1.69D-01 Trust test= 1.69D-01 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-4.24752290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.14150 D30 0.92799 -0.00000 0.00000 -0.00001 -0.00001 0.92798 D31 3.04409 -0.00000 0.00000 -0.00001 -0.00001 3.04409 D32 -1.12550 -0.00000 0.00000 -0.00001 -0.00001 -1.12551 D33 3.05624 -0.00000 0.00000 -0.00001 -0.00001 3.05624 D34 -1.11083 -0.00000 0.00000 -0.00001 -0.00001 -1.11084 D35 1.00276 -0.00000 0.00000 -0.00001 -0.00001 1.00275 D36 -1.13863 -0.00000 0.00000 -0.00001 -0.00001 -1.13863 D37 0.97748 0.00000 0.00000 -0.00001 -0.00001 0.97747 D38 3.09107 -0.00000 0.00000 -0.00001 -0.00001 3.09107 D39 -1.05447 0.00000 0.00000 -0.00000 -0.00000 -1.05447 D40 1.07383 -0.00000 0.00000 -0.00000 -0.00000 1.07383 D41 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03645 -0.00000 0.00000 -0.00000 -0.00000 -1.03646 D44 1.02793 0.00000 0.00000 -0.00000 -0.00000 1.02793 D45 1.01224 -0.00000 0.00000 -0.00000 -0.00000 1.01223 D46 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D47 -1.07826 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13959 D85 0.00619 0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.11743 0.00000 0.00000 -0.00000 -0.00000 -3.11743 D88 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D91 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00627 D92 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 D93 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D96 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13299 -0.00000 0.00000 0.00000 0.00000 -3.13298 D99 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D100 0.00487 -0.00000 0.00000 0.00000 0.00000 0.00487 D101 -3.12679 -0.00000 0.00000 0.00000 0.00000 -3.12679 D102 0.01503 -0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000032 0.000004 NO Predicted change in Energy=-1.815913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976747 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387429 9.359496 -0.035677 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111724 11.204389 5.090345 6 7 0 2.122922 10.931869 5.939931 7 7 0 2.690455 12.624066 4.552356 8 7 0 -0.489790 7.380853 6.490492 9 7 0 3.765627 4.212199 11.970148 10 6 0 3.042704 11.807984 5.577981 11 6 0 1.467082 12.210264 4.272044 12 6 0 -0.110323 10.433977 5.116346 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342996 4.379186 15 6 0 -1.366355 7.119123 3.456259 16 6 0 -1.476127 7.894301 5.808610 17 6 0 -2.183975 7.277369 8.050631 18 6 0 -0.864731 7.031733 7.769226 19 6 0 2.980447 4.692247 11.259921 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115423 6.360067 10.059235 22 6 0 0.815443 5.786395 10.908631 23 6 0 2.015159 5.281933 10.387159 24 6 0 2.268670 5.359999 9.011459 25 6 0 1.328011 5.933035 8.170798 26 6 0 0.069224 9.646552 2.735065 27 6 0 1.185622 9.289124 1.978591 28 6 0 1.300298 9.719486 0.666063 29 6 0 0.336646 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000351 11.863009 6.078385 33 1 0 0.811870 12.606932 3.508982 34 1 0 0.897431 7.979331 5.329612 35 1 0 -2.211485 8.977558 4.142631 36 1 0 -2.733967 7.070043 8.957436 37 1 0 -1.029320 6.766678 10.479627 38 1 0 0.623701 5.733829 11.974870 39 1 0 3.197035 4.969374 8.608659 40 1 0 1.518848 5.987150 7.104864 41 1 0 1.958415 8.674983 2.423759 42 1 0 0.460284 10.822966 -0.974649 43 1 0 -1.568519 11.481844 0.371003 44 1 0 -0.941628 11.084356 4.839492 45 1 0 -0.251110 10.109709 6.148895 46 1 0 -0.485595 6.498871 3.638246 47 1 0 -2.260931 6.517508 3.635833 48 1 0 -1.365845 7.427491 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441520 3.878649 5.595280 2.844487 0.000000 6 N 5.931751 5.179143 6.184675 3.081331 1.348549 7 N 7.626901 5.318745 5.639085 4.496301 2.190276 8 N 2.553697 5.260954 7.401641 2.757200 4.375464 9 N 9.342771 12.683326 13.135217 9.003728 10.161969 10 C 7.212073 5.837246 6.159353 4.060713 2.081057 11 C 6.590541 4.011701 5.246940 3.809285 1.344500 12 C 4.083915 3.009919 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712534 3.806121 5.594978 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972829 5.920001 18 C 2.540625 6.346889 8.769921 4.068076 5.337961 19 C 8.183119 11.567532 12.236234 7.969782 9.163176 20 C 3.979654 7.629976 9.466835 4.744393 6.048683 21 C 4.695207 8.722017 10.824420 6.068593 7.047213 22 C 6.069208 9.946458 11.619641 6.954568 7.955809 23 C 6.759193 10.210619 11.198241 6.756730 7.996744 24 C 6.292591 9.301277 9.892459 5.598773 7.132360 25 C 4.977817 7.982371 8.955960 4.460815 6.109267 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033247 4.670629 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674676 32 H 7.999574 6.912357 6.800798 4.784150 3.123167 33 H 6.771568 3.403988 5.058936 4.300356 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241014 35 H 2.843642 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036575 6.843723 37 H 4.419059 8.734805 11.356430 6.572859 7.302171 38 H 6.765842 10.809753 12.669231 7.976875 8.806922 39 H 7.118192 9.739807 9.728986 5.785603 7.456707 40 H 4.922037 7.360976 7.944462 3.609810 5.607462 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990265 6.111793 43 H 7.364440 2.554682 4.507690 5.765478 5.434416 44 H 4.146612 2.310725 6.150206 3.359381 2.072098 45 H 3.494412 3.840665 6.765622 2.719068 2.043568 46 H 4.204344 4.648683 5.471302 2.622580 5.177057 47 H 3.462161 4.386394 6.569940 3.940152 5.954599 48 H 4.608853 3.467868 4.877592 3.358349 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442870 6.431300 0.000000 9 N 9.176925 11.266727 7.627291 0.000000 10 C 1.320828 1.357194 5.736784 9.953812 0.000000 11 C 2.201424 1.321533 5.663398 11.336365 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293510 4.409253 2.965303 10.001551 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724075 15 C 5.734170 6.925571 3.169138 10.357304 6.776941 16 C 4.711392 6.427228 1.304398 8.888105 5.982470 17 C 6.029907 8.036490 2.305430 7.756008 7.345655 18 C 5.242465 7.366260 1.377543 6.858406 6.548448 19 C 8.244424 10.391790 6.482176 1.162487 9.106154 20 C 5.631015 7.867920 2.461142 5.389728 6.855018 21 C 6.548299 8.799793 3.730694 4.829853 7.728855 22 C 7.271409 9.522167 4.875026 3.508347 8.344823 23 C 7.191052 9.402546 5.085691 2.591201 8.171499 24 C 6.364060 8.533943 4.248321 3.508869 7.346048 25 C 5.531454 7.727825 2.867753 4.830974 6.646646 26 C 4.017571 4.363368 4.421439 11.335005 4.647100 27 C 4.389687 4.473324 5.177428 11.500557 4.769593 28 C 5.473597 5.047018 6.526683 12.813680 5.614690 29 C 6.165275 5.500887 7.201882 13.904807 6.287136 30 C 5.906980 5.407487 6.683473 13.777980 6.194174 31 C 4.901908 4.858143 5.358666 12.559363 5.423566 32 H 2.100222 2.150303 6.357745 9.659340 1.081906 33 H 3.230202 2.148954 6.155942 12.279558 3.145742 34 H 3.254504 5.039110 1.905309 8.155646 4.395734 35 H 5.082981 6.123228 3.320565 10.940957 6.138245 36 H 6.899885 8.926156 3.349440 7.712875 8.199923 37 H 6.920570 9.125693 4.072039 5.633696 8.125410 38 H 8.104799 10.336371 5.833605 3.491000 9.146974 39 H 6.620210 8.677819 4.888205 3.492308 7.481673 40 H 5.115879 7.206707 2.520811 5.645303 6.207707 41 H 4.181394 4.545554 4.920040 10.691866 4.576078 42 H 7.112499 6.226187 8.275211 14.906217 7.111688 43 H 6.703891 6.076779 7.445128 14.691529 6.962928 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208789 3.749573 46 H 5.635032 6.959950 2.985501 9.629245 6.663194 47 H 6.634275 7.914940 3.468628 10.540145 7.738838 48 H 6.076776 6.932283 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479215 17 C 7.207038 4.782701 4.811568 3.912245 4.669239 18 C 6.669694 4.379745 4.263792 3.667443 4.342919 19 C 10.375032 8.959009 8.918542 8.913519 9.256433 20 C 7.386581 5.359565 5.275882 4.929713 5.473907 21 C 8.379780 6.405382 6.522731 6.142184 6.763156 22 C 9.259321 7.483824 7.588293 7.339740 7.878721 23 C 9.257257 7.670900 7.619828 7.537241 7.927628 24 C 8.368437 6.824718 6.587682 6.593357 6.867909 25 C 7.390753 5.626452 5.332549 5.231805 5.558174 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724541 3.582691 2.532715 3.619720 3.661284 28 C 4.385760 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351271 4.392920 3.848364 4.420314 4.634082 31 C 3.660249 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628394 7.627682 33 H 1.081162 2.855835 3.585849 4.860541 5.904531 34 H 4.398153 2.662018 1.921868 2.469773 3.061721 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125490 5.740517 5.870851 4.948534 5.668837 37 H 8.625471 6.561891 6.816774 6.309112 7.040277 38 H 10.098962 8.346828 8.551144 8.270992 8.856980 39 H 8.615652 7.279887 6.927880 7.069097 7.210630 40 H 6.837742 5.136407 4.613930 4.607229 4.787283 41 H 4.019425 3.824103 2.724671 3.859930 3.813247 42 H 5.519604 6.130019 5.434766 6.172652 6.057063 43 H 4.996358 5.073721 4.697679 5.095525 5.347243 44 H 2.718741 1.091196 2.188471 2.810005 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069157 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706991 3.511144 2.170117 1.092910 48 H 5.863048 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755624 27 C 4.868212 7.229869 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845922 8.739208 29 C 6.573673 8.983932 8.545518 12.897391 9.538582 30 C 5.869204 8.214728 7.958902 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479755 7.760382 32 H 6.768695 7.947562 7.061812 8.905524 7.158309 33 H 5.721198 7.616160 7.214118 11.288136 8.079304 34 H 2.422901 4.170343 3.155134 7.093127 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.745999 6.892769 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776849 8.662130 13.614708 9.866077 44 H 3.376586 5.133029 5.001300 9.872368 6.121700 45 H 2.554309 3.921060 3.532129 8.118772 4.475667 46 H 2.763849 4.791628 4.182426 8.565470 5.078070 47 H 2.689319 4.480374 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233750 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029853 9.069997 9.021702 7.912346 6.702384 27 C 8.693037 9.599571 9.351456 8.128484 7.044646 28 C 10.075794 10.982463 10.709931 9.465121 8.405892 29 C 10.838906 11.845224 11.698921 10.508757 9.368176 30 C 10.323014 11.429365 11.445985 10.350492 9.120784 31 C 8.969692 10.099961 10.178105 9.135046 7.873457 32 H 7.941607 8.390480 8.112773 7.341034 6.832582 33 H 9.098846 10.063525 10.119922 9.215072 8.157195 34 H 5.100708 5.995094 5.839868 4.721991 3.527757 35 H 6.800804 8.069980 8.397398 7.540823 6.166302 36 H 2.928276 4.248909 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243793 9.035672 8.656312 7.381271 6.398761 42 H 11.916186 12.911450 12.736223 11.525478 10.406901 43 H 11.054678 12.213231 12.312799 11.263147 10.000798 44 H 7.088528 8.245613 8.554959 7.776863 6.541022 45 H 5.419316 6.517950 6.812216 6.091249 4.901665 46 H 6.433148 7.420164 7.299489 6.144463 4.914608 47 H 6.774074 7.930460 8.086532 7.124217 5.812747 48 H 7.825948 8.928225 8.927640 7.816065 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616425 5.599633 6.417025 7.180025 7.193868 33 H 3.148701 3.672824 4.081433 4.071324 3.593893 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024558 9.210675 37 H 8.335390 9.139821 10.509626 11.159131 10.518782 38 H 10.049420 10.624569 12.009678 12.843066 12.381099 39 H 8.133776 8.164792 9.447011 10.583101 10.566908 40 H 5.881138 6.106779 7.445553 8.456890 8.301515 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991592 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732403 5.437924 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461402 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027100 4.973600 0.000000 35 H 2.829545 7.117576 4.765978 3.474297 0.000000 36 H 7.850983 8.752857 8.539072 5.212961 5.205185 37 H 9.142020 8.404827 9.278385 5.630769 6.814912 38 H 11.035623 9.150800 10.906246 7.019734 8.938905 39 H 9.428986 7.387138 9.488309 5.010008 8.078554 40 H 7.113620 6.460436 7.566486 2.739794 5.624301 41 H 3.368901 5.262062 4.237038 3.170741 4.520414 42 H 3.389606 7.959840 4.838295 6.929723 6.060565 43 H 2.135761 7.983221 4.096216 6.552580 4.572749 44 H 2.806687 5.154058 2.676425 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024886 46 H 4.246018 7.406212 6.245681 2.639174 3.062187 47 H 4.424281 8.587438 6.821970 3.870537 2.512197 48 H 3.062405 7.870333 5.725502 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305411 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305557 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801431 10.082438 7.315648 5.415756 42 H 11.087560 12.242256 13.914599 11.558294 9.475454 43 H 9.723636 11.167265 13.133744 11.531771 9.223253 44 H 6.023674 7.103602 9.054944 8.290245 6.096505 45 H 4.826184 5.526003 7.338638 6.660570 4.587170 46 H 5.803034 6.868177 8.444829 6.372294 4.036966 47 H 5.371082 6.958195 8.858600 7.544211 5.157731 48 H 6.700419 8.105694 9.917318 8.081541 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986478 4.529722 0.000000 45 H 4.562574 7.194422 6.082956 1.772368 0.000000 46 H 3.490505 6.393066 6.056205 4.762104 4.404146 47 H 4.891492 6.870118 5.981904 4.903616 4.822734 48 H 3.550661 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564683596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000027 -0.000008 0.000013 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2987 941. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1279 220. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000010 0.000000628 0.000000213 2 9 0.000000271 0.000001096 0.000000669 3 9 -0.000000384 0.000000482 -0.000000039 4 8 -0.000000150 0.000000006 -0.000000180 5 7 0.000000607 -0.000000010 0.000000116 6 7 0.000000906 -0.000000677 0.000000624 7 7 0.000000624 -0.000000617 0.000000489 8 7 -0.000000203 0.000000040 -0.000000119 9 7 -0.000000492 -0.000002036 -0.000001175 10 6 0.000000865 -0.000000688 0.000000173 11 6 0.000001077 0.000000272 0.000000530 12 6 0.000000354 -0.000000004 0.000000384 13 6 0.000000102 0.000000264 0.000000183 14 6 -0.000000143 0.000000635 0.000000163 15 6 -0.000000544 0.000000768 -0.000000089 16 6 -0.000000104 0.000000462 -0.000000035 17 6 -0.000000016 0.000000205 0.000000016 18 6 -0.000000199 -0.000000186 0.000000014 19 6 -0.000000175 -0.000001888 -0.000000766 20 6 -0.000000214 -0.000000518 -0.000000301 21 6 -0.000000070 -0.000000697 -0.000000452 22 6 -0.000000216 -0.000001047 -0.000000533 23 6 -0.000000477 -0.000001241 -0.000000822 24 6 -0.000000463 -0.000001146 -0.000000924 25 6 -0.000000425 -0.000000762 -0.000000533 26 6 0.000000022 0.000000573 0.000000265 27 6 -0.000000131 0.000000419 0.000000004 28 6 -0.000000169 0.000000601 0.000000129 29 6 -0.000000050 0.000000985 0.000000377 30 6 0.000000158 0.000001135 0.000000471 31 6 0.000000163 0.000000929 0.000000471 32 1 0.000000895 -0.000001085 0.000000229 33 1 0.000000866 0.000000176 0.000000771 34 1 -0.000000202 -0.000000098 -0.000000138 35 1 -0.000000023 0.000000899 0.000000351 36 1 0.000000018 0.000000156 0.000000058 37 1 0.000000083 -0.000000519 -0.000000175 38 1 -0.000000014 -0.000001238 -0.000000511 39 1 -0.000000586 -0.000001358 -0.000000922 40 1 -0.000000506 -0.000000635 -0.000000596 41 1 -0.000000268 0.000000132 -0.000000138 42 1 -0.000000066 0.000001128 0.000000414 43 1 0.000000237 0.000001411 0.000000740 44 1 0.000000607 0.000000464 0.000000561 45 1 0.000000483 0.000000039 0.000000424 46 1 -0.000000722 0.000000544 -0.000000288 47 1 -0.000000717 0.000001002 -0.000000093 48 1 -0.000000598 0.000001002 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000067 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= 6.96D-11 DEPred=-1.82D-11 R=-3.83D+00 Trust test=-3.83D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-8.48380646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91704 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15629 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07520 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 -0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00242 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00328 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.547951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964495 7.976754 6.695597 2 9 0 -1.994333 10.815289 2.800159 3 9 0 2.387450 9.359521 -0.035666 4 8 0 1.081012 8.426307 4.480076 5 7 0 1.111709 11.204398 5.090344 6 7 0 2.122925 10.931877 5.939908 7 7 0 2.690406 12.624114 4.552358 8 7 0 -0.489786 7.380840 6.490488 9 7 0 3.765611 4.212167 11.970148 10 6 0 3.042687 11.808016 5.577960 11 6 0 1.467035 12.210298 4.272059 12 6 0 -0.110327 10.433968 5.116350 13 6 0 -0.055209 9.193687 4.184461 14 6 0 -1.352943 8.342984 4.379181 15 6 0 -1.366336 7.119110 3.456256 16 6 0 -1.476121 7.894292 5.808606 17 6 0 -2.183968 7.277379 8.050632 18 6 0 -0.864726 7.031732 7.769225 19 6 0 2.980435 4.692221 11.259921 20 6 0 0.122833 6.437032 8.679356 21 6 0 -0.115390 6.360134 10.059244 22 6 0 0.815472 5.786455 10.908641 23 6 0 2.015151 5.281916 10.387159 24 6 0 2.268631 5.359912 9.011449 25 6 0 1.327977 5.932956 8.170788 26 6 0 0.069232 9.646552 2.735068 27 6 0 1.185636 9.289134 1.978597 28 6 0 1.300313 9.719500 0.666071 29 6 0 0.336658 10.505368 0.054538 30 6 0 -0.781835 10.868903 0.796899 31 6 0 -0.894623 10.438571 2.108514 32 1 0 4.000341 11.863046 6.078349 33 1 0 0.811803 12.606971 3.509018 34 1 0 0.897437 7.979326 5.329611 35 1 0 -2.211479 8.977541 4.142622 36 1 0 -2.733958 7.070058 8.957440 37 1 0 -1.029256 6.766809 10.479641 38 1 0 0.623756 5.733945 11.974887 39 1 0 3.196968 4.969226 8.608642 40 1 0 1.518788 5.987018 7.104847 41 1 0 1.958431 8.674997 2.423766 42 1 0 0.460298 10.822980 -0.974642 43 1 0 -1.568515 11.481840 0.371005 44 1 0 -0.941642 11.084338 4.839501 45 1 0 -0.251106 10.109697 6.148900 46 1 0 -0.485575 6.498861 3.638248 47 1 0 -2.260911 6.517493 3.635824 48 1 0 -1.365820 7.427477 2.407922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916598 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634303 4.241120 4.792660 0.000000 5 N 5.441504 3.878640 5.595271 2.844497 0.000000 6 N 5.931751 5.179134 6.184638 3.081327 1.348549 7 N 7.626882 5.318724 5.639088 4.496327 2.190275 8 N 2.553697 5.260953 7.401644 2.757203 4.375476 9 N 9.342769 12.683330 13.135225 9.003734 10.161997 10 C 7.212067 5.837229 6.159323 4.060723 2.081057 11 C 6.590516 4.011684 5.246960 3.809314 1.344501 12 C 4.083895 3.009921 5.825513 2.419678 1.444857 13 C 4.031212 2.882028 4.878888 1.402590 2.495051 14 C 2.845524 3.002830 5.874926 2.437469 3.842909 15 C 3.712546 3.806124 5.594985 2.957446 5.049805 16 C 1.734592 4.225106 7.157484 2.930352 4.262578 17 C 1.713029 6.334054 9.519527 4.972827 5.919989 18 C 2.540625 6.346883 8.769924 4.068076 5.337962 19 C 8.183117 11.567534 12.236241 7.969787 9.163202 20 C 3.979654 7.629973 9.466838 4.744394 6.048691 21 C 4.695208 8.721992 10.824404 6.068572 7.047172 22 C 6.069209 9.946439 11.619628 6.954551 7.955780 23 C 6.759191 10.210620 11.198247 6.756733 7.996765 24 C 6.292587 9.301297 9.892485 5.598800 7.132430 25 C 4.977813 7.982392 8.955987 4.460846 6.109338 26 C 5.260943 2.372442 3.624015 2.357488 3.010144 27 C 6.418412 3.621645 2.346607 2.648171 3.654678 28 C 7.588211 4.075509 1.343088 4.033246 4.670620 29 C 7.835507 3.614969 2.350925 4.945901 5.142829 30 C 6.922656 2.342237 3.607737 4.796067 4.704437 31 C 5.602343 1.352646 4.066184 3.684650 3.674666 32 H 7.999576 6.912340 6.800752 4.784155 3.123166 33 H 6.771531 3.403969 5.058990 4.300393 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241027 35 H 2.843640 2.286193 6.225283 3.355329 4.111040 36 H 2.447689 7.244716 10.599359 6.036572 6.843709 37 H 4.419062 8.734759 11.356395 6.572819 7.302086 38 H 6.765844 10.809722 12.669206 7.976847 8.806866 39 H 7.118188 9.739842 9.729032 5.785649 7.456816 40 H 4.922029 7.361016 7.944511 3.609876 5.607584 41 H 6.555248 4.510749 2.588713 2.249471 3.771663 42 H 8.869203 4.502709 2.595631 5.990264 6.111781 43 H 7.364431 2.554682 4.507690 5.765478 5.434403 44 H 4.146578 2.310727 6.150211 3.359381 2.072097 45 H 3.494396 3.840672 6.765618 2.719065 2.043569 46 H 4.204355 4.648687 5.471314 2.622578 5.177063 47 H 3.462179 4.386394 6.569948 3.940150 5.954601 48 H 4.608863 3.467874 4.877596 3.358343 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442889 6.431321 0.000000 9 N 9.176967 11.266788 7.627291 0.000000 10 C 1.320828 1.357194 5.736807 9.953874 0.000000 11 C 2.201424 1.321532 5.663413 11.336407 2.085638 12 C 2.431784 3.599852 3.369545 10.035350 3.470243 13 C 3.293504 4.409261 2.965304 10.001555 4.286434 14 C 4.606505 5.891242 2.475555 10.044202 5.724078 15 C 5.734166 6.925581 3.169133 10.357295 6.776942 16 C 4.711401 6.427233 1.304397 8.888104 5.982479 17 C 6.029912 8.036480 2.305430 7.756005 7.345658 18 C 5.242480 7.366270 1.377543 6.858405 6.548466 19 C 8.244463 10.391845 6.482176 1.162487 9.106212 20 C 5.631037 7.867943 2.461142 5.389728 6.855047 21 C 6.548268 8.799757 3.730688 4.829853 7.728827 22 C 7.271390 9.522147 4.875022 3.508347 8.344809 23 C 7.191087 9.402592 5.085690 2.591201 8.171549 24 C 6.364149 8.534051 4.248325 3.508869 7.346159 25 C 5.531544 7.727926 2.867759 4.830974 6.646752 26 C 4.017551 4.363367 4.421440 11.335010 4.647084 27 C 4.389658 4.473329 5.177430 11.500563 4.769572 28 C 5.473564 5.047016 6.526685 12.813687 5.614661 29 C 6.165244 5.500873 7.201884 13.904813 6.287103 30 C 5.906956 5.407467 6.683474 13.777985 6.194145 31 C 4.901890 4.858128 5.358667 12.559367 5.423545 32 H 2.100222 2.150303 6.357773 9.659417 1.081906 33 H 3.230202 2.148954 6.155952 12.279594 3.145742 34 H 3.254511 5.039139 1.905311 8.155650 4.395753 35 H 5.082984 6.123223 3.320565 10.940957 6.138244 36 H 6.899889 8.926142 3.349440 7.712869 8.199924 37 H 6.920493 9.125601 4.072027 5.633698 8.125329 38 H 8.104751 10.336315 5.833599 3.491000 9.146925 39 H 6.620341 8.677981 4.888212 3.492308 7.481837 40 H 5.116024 7.206867 2.520823 5.645304 6.207872 41 H 4.181365 4.545571 4.920044 10.691873 4.576063 42 H 7.112466 6.226170 8.275213 14.906224 7.111653 43 H 6.703869 6.076752 7.445128 14.691533 6.962898 44 H 3.259710 3.955393 4.079930 10.964993 4.116297 45 H 2.521048 4.186135 2.760491 9.208789 3.749577 46 H 5.635028 6.959969 2.985495 9.629232 6.663200 47 H 6.634275 7.914948 3.468624 10.540135 7.738842 48 H 6.076766 6.932288 4.175757 11.318390 6.976617 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380066 1.552338 0.000000 14 C 4.787470 2.541599 1.563881 0.000000 15 C 5.883343 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965564 2.518981 1.503247 2.479216 17 C 7.207020 4.782683 4.811562 3.912246 4.669247 18 C 6.669695 4.379734 4.263789 3.667442 4.342920 19 C 10.375070 8.959014 8.918546 8.913518 9.256425 20 C 7.386592 5.359559 5.275881 4.929712 5.473904 21 C 8.379737 6.405337 6.522707 6.142177 6.763162 22 C 9.259293 7.483790 7.588274 7.339734 7.878724 23 C 9.257287 7.670901 7.619829 7.537240 7.927620 24 C 8.368522 6.824755 6.587706 6.593361 6.867892 25 C 7.390835 5.626493 5.332576 5.231811 5.558156 26 C 3.299847 2.514513 1.523586 2.534755 2.994817 27 C 3.724561 3.582689 2.532715 3.619722 3.661289 28 C 4.385775 4.722855 3.806966 4.766734 4.653835 29 C 4.687433 5.082011 4.350900 5.121835 5.092997 30 C 4.351264 4.392920 3.848365 4.420314 4.634087 31 C 3.660242 3.108411 2.562013 3.123696 3.613550 32 H 3.130640 4.457050 5.211504 6.628398 7.627682 33 H 1.081162 2.855833 3.585867 4.860545 5.904549 34 H 4.398180 2.662018 1.921868 2.469772 3.061715 35 H 4.898872 2.735721 2.167480 1.093485 2.153864 36 H 8.125467 5.740497 5.870845 4.948535 5.668847 37 H 8.625377 6.561812 6.816729 6.309097 7.040290 38 H 10.098902 8.346773 8.551113 8.270983 8.856988 39 H 8.615785 7.279953 6.927922 7.069106 7.210606 40 H 6.837879 5.136488 4.613983 4.607240 4.787253 41 H 4.019454 3.824101 2.724671 3.859932 3.813253 42 H 5.519605 6.130018 5.434766 6.172653 6.057070 43 H 4.996343 5.073721 4.697679 5.095524 5.347248 44 H 2.718732 1.091196 2.188470 2.809997 4.220991 45 H 3.299555 1.091388 2.176343 2.732622 4.175845 46 H 6.069178 4.220269 2.783100 2.168432 1.092506 47 H 6.834502 4.706990 3.511145 2.170116 1.092910 48 H 5.863058 4.236843 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719444 3.025702 2.501347 3.715870 1.402410 22 C 5.975343 4.403147 3.772229 2.451084 2.423367 23 C 6.322708 5.203252 4.267216 1.428715 2.798527 24 C 5.541160 4.942215 3.762450 2.451143 2.423824 25 C 4.158090 3.762403 2.485259 3.716555 1.401822 26 C 3.860721 6.240603 5.749113 10.280740 6.755624 27 C 4.868213 7.229869 6.544556 10.511703 7.359633 28 C 6.122552 8.522671 7.897233 11.845928 8.739210 29 C 6.573673 8.983930 8.545517 12.897397 9.538583 30 C 5.869203 8.214722 7.958899 12.719312 9.088070 31 C 4.527933 6.853052 6.606897 11.479759 7.760380 32 H 6.768708 7.947573 7.061837 8.905595 7.158347 33 H 5.721193 7.616131 7.214111 11.288168 8.079308 34 H 2.422901 4.170341 3.155134 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215254 6.603772 2.939270 37 H 4.825917 2.737540 2.728298 4.581525 2.162658 38 H 6.862916 5.066091 4.646227 2.674004 3.406726 39 H 6.183363 5.881617 4.632053 2.674491 3.407309 40 H 3.779870 4.033603 2.685883 4.591030 2.151809 41 H 4.884955 7.125618 6.264540 9.746006 6.892772 42 H 7.638022 10.050821 9.622081 13.914806 10.608963 43 H 6.515101 8.776842 8.662126 13.614711 9.866075 44 H 3.376570 5.132998 5.001281 9.872367 6.121687 45 H 2.554307 3.921042 3.532117 8.118771 4.475657 46 H 2.763849 4.791635 4.182425 8.565459 5.078066 47 H 2.689322 4.480389 4.393037 9.430280 5.579061 48 H 3.434345 5.703689 5.399192 10.233740 6.521345 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427540 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029831 9.069979 9.021705 7.912370 6.702409 27 C 8.693018 9.599555 9.351460 8.128510 7.044673 28 C 10.075776 10.982447 10.709935 9.465146 8.405918 29 C 10.838886 11.845207 11.698925 10.508781 9.368200 30 C 10.322992 11.429347 11.445988 10.350514 9.120807 31 C 8.969669 10.099942 10.178106 9.135068 7.873480 32 H 7.941587 8.390474 8.112835 7.341161 6.832700 33 H 9.098798 10.063492 10.119946 9.215149 8.157268 34 H 5.100689 5.995079 5.839871 4.722016 3.527787 35 H 6.800795 8.069973 8.397398 7.540829 6.166309 36 H 2.928286 4.248914 5.272152 5.287099 4.290820 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243776 9.035658 8.656318 7.381299 6.398790 42 H 11.916167 12.911434 12.736227 11.525501 10.406925 43 H 11.054656 12.213213 12.312801 11.263168 10.000820 44 H 7.088477 8.245572 8.554954 7.776892 6.541053 45 H 5.419265 6.517909 6.812212 6.091282 4.901704 46 H 6.433154 7.420166 7.299479 6.144440 4.914585 47 H 6.774093 7.930473 8.086525 7.124190 5.812719 48 H 7.825951 8.928225 8.927632 7.816049 6.534582 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616404 5.599603 6.416985 7.179983 7.193833 33 H 3.148729 3.672871 4.081480 4.071355 3.593905 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294801 8.306128 9.593836 10.024555 9.210669 37 H 8.335347 9.139782 10.509588 11.159091 10.518739 38 H 10.049391 10.624542 12.009651 12.843038 12.381070 39 H 8.133818 8.164837 9.447055 10.583144 10.566948 40 H 5.881188 6.106832 7.445602 8.456936 8.301558 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741849 3.991596 4.930179 4.986494 4.051491 45 H 3.459967 4.486532 5.711442 6.135411 5.431572 46 H 3.321371 3.651439 4.732415 5.437935 5.220948 47 H 4.003991 4.723037 5.635122 5.956183 5.402030 48 H 2.662835 3.187478 3.923733 4.232052 3.844456 31 32 33 34 35 31 C 0.000000 32 H 6.461377 0.000000 33 H 3.094392 4.161930 0.000000 34 H 4.431121 5.027117 4.973630 0.000000 35 H 2.829543 7.117576 4.765968 3.474297 0.000000 36 H 7.850976 8.752867 8.539036 5.212959 5.205185 37 H 9.141977 8.404752 9.278286 5.630733 6.814895 38 H 11.035592 9.150758 10.906181 7.019710 8.938895 39 H 9.429025 7.387323 9.488431 5.010048 8.078566 40 H 7.113664 6.460612 7.566611 2.739859 5.624313 41 H 3.368901 5.262036 4.237092 3.170741 4.520415 42 H 3.389606 7.959794 4.838324 6.929723 6.060563 43 H 2.135761 7.983185 4.096213 6.552580 4.572747 44 H 2.806691 5.154059 2.676409 3.641912 2.556701 45 H 4.104508 4.599349 3.786176 2.555165 3.024895 46 H 4.246024 7.406215 6.245710 2.639168 3.062188 47 H 4.424282 8.587441 6.821979 3.870534 2.512195 48 H 3.062411 7.870323 5.725523 3.736728 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305442 0.000000 38 H 4.707911 2.456628 0.000000 39 H 6.301669 4.959124 4.305557 0.000000 40 H 4.763500 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801396 10.082413 7.315696 5.415813 42 H 11.087558 12.242217 13.914571 11.558336 9.475498 43 H 9.723628 11.167222 13.133713 11.531809 9.223293 44 H 6.023642 7.103514 9.054883 8.290302 6.096571 45 H 4.826164 5.525915 7.338577 6.660630 4.587248 46 H 5.803043 6.868191 8.444837 6.372262 4.036925 47 H 5.371099 6.958230 8.858624 7.544169 5.157678 48 H 6.700428 8.105702 9.917322 8.081520 5.697103 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986484 4.529728 0.000000 45 H 4.562569 7.194422 6.082961 1.772368 0.000000 46 H 3.490515 6.393076 6.056212 4.762101 4.404144 47 H 4.891498 6.870123 5.981906 4.903609 4.822737 48 H 3.550662 5.128927 4.541803 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303223 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560605025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000037 0.000012 -0.000019 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 0.000000627 0.000000284 2 9 0.000000386 0.000001063 0.000000640 3 9 -0.000000310 0.000000439 -0.000000080 4 8 -0.000000077 -0.000000044 0.000000021 5 7 0.000000632 -0.000000257 0.000000729 6 7 0.000000457 -0.000000451 -0.000000146 7 7 0.000001341 -0.000000294 0.000000554 8 7 -0.000000088 -0.000000024 -0.000000091 9 7 -0.000000431 -0.000002079 -0.000001119 10 6 0.000000864 -0.000000685 0.000000434 11 6 0.000000613 -0.000000463 0.000000533 12 6 0.000000568 0.000000383 0.000000385 13 6 -0.000000028 0.000000407 0.000000156 14 6 -0.000000169 0.000000608 0.000000113 15 6 -0.000000611 0.000000855 -0.000000066 16 6 -0.000000293 0.000000376 0.000000189 17 6 -0.000000083 0.000000159 0.000000031 18 6 -0.000000100 -0.000000019 -0.000000306 19 6 -0.000000454 -0.000001666 -0.000001021 20 6 -0.000000194 -0.000000537 -0.000000442 21 6 -0.000000098 -0.000000730 -0.000000275 22 6 -0.000000197 -0.000001128 -0.000000504 23 6 -0.000000250 -0.000001375 -0.000000784 24 6 -0.000000417 -0.000001134 -0.000000717 25 6 -0.000000416 -0.000000702 -0.000000601 26 6 -0.000000006 0.000000549 0.000000187 27 6 -0.000000176 0.000000391 0.000000097 28 6 -0.000000209 0.000000656 0.000000076 29 6 -0.000000030 0.000000957 0.000000349 30 6 0.000000098 0.000001126 0.000000626 31 6 0.000000106 0.000000941 0.000000459 32 1 0.000000962 -0.000001045 0.000000235 33 1 0.000000837 0.000000289 0.000000601 34 1 -0.000000101 -0.000000151 -0.000000184 35 1 -0.000000008 0.000000900 0.000000335 36 1 -0.000000066 0.000000173 0.000000036 37 1 0.000000051 -0.000000605 -0.000000171 38 1 -0.000000074 -0.000001281 -0.000000538 39 1 -0.000000585 -0.000001273 -0.000000942 40 1 -0.000000450 -0.000000581 -0.000000550 41 1 -0.000000284 0.000000124 -0.000000133 42 1 -0.000000070 0.000001137 0.000000392 43 1 0.000000249 0.000001415 0.000000721 44 1 0.000000585 0.000000420 0.000000645 45 1 0.000000482 0.000000007 0.000000256 46 1 -0.000000690 0.000000537 -0.000000273 47 1 -0.000000689 0.000001003 -0.000000100 48 1 -0.000000596 0.000000979 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000608 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 0.000000072 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= -4.23D-11 DEPred=-3.55D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.01901625D-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= 1.87791273D-03 Quartic linear search produced a step of -0.21382. 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 3.27790 -0.00000 -0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 -0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 -0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 -0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 -0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 -0.00000 0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 -0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 -0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 0.00000 2.59102 R30 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 -0.00000 0.00000 2.77557 R32 2.69988 -0.00000 -0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 -0.00000 0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 -0.00000 0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 -0.00000 0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 -0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 -0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 -0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.227550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976737 6.695592 2 9 0 -1.994330 10.815297 2.800163 3 9 0 2.387442 9.359511 -0.035668 4 8 0 1.081010 8.426306 4.480077 5 7 0 1.111715 11.204396 5.090344 6 7 0 2.122931 10.931872 5.939907 7 7 0 2.690418 12.624104 4.552356 8 7 0 -0.489787 7.380846 6.490490 9 7 0 3.765617 4.212184 11.970151 10 6 0 3.042696 11.808006 5.577958 11 6 0 1.467046 12.210293 4.272057 12 6 0 -0.110324 10.433971 5.116352 13 6 0 -0.055210 9.193689 4.184463 14 6 0 -1.352945 8.342989 4.379184 15 6 0 -1.366342 7.119117 3.456256 16 6 0 -1.476125 7.894293 5.808607 17 6 0 -2.183975 7.277361 8.050626 18 6 0 -0.864730 7.031728 7.769223 19 6 0 2.980439 4.692234 11.259923 20 6 0 0.122832 6.437031 8.679355 21 6 0 -0.115398 6.360122 10.059241 22 6 0 0.815466 5.786447 10.908639 23 6 0 2.015153 5.281924 10.387160 24 6 0 2.268640 5.359933 9.011452 25 6 0 1.327984 5.932972 8.170790 26 6 0 0.069231 9.646553 2.735069 27 6 0 1.185632 9.289130 1.978597 28 6 0 1.300309 9.719495 0.666070 29 6 0 0.336655 10.505365 0.054538 30 6 0 -0.781836 10.868905 0.796901 31 6 0 -0.894623 10.438575 2.108516 32 1 0 4.000351 11.863032 6.078347 33 1 0 0.811815 12.606968 3.509016 34 1 0 0.897435 7.979326 5.329613 35 1 0 -2.211481 8.977548 4.142626 36 1 0 -2.733967 7.070029 8.957430 37 1 0 -1.029271 6.766783 10.479637 38 1 0 0.623745 5.733926 11.974884 39 1 0 3.196983 4.969261 8.608647 40 1 0 1.518800 5.987043 7.104850 41 1 0 1.958426 8.674991 2.423765 42 1 0 0.460295 10.822976 -0.974642 43 1 0 -1.568513 11.481844 0.371007 44 1 0 -0.941636 11.084343 4.839502 45 1 0 -0.251103 10.109700 6.148901 46 1 0 -0.485582 6.498866 3.638247 47 1 0 -2.260918 6.517500 3.635824 48 1 0 -1.365826 7.427485 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916607 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441521 3.878639 5.595273 2.844495 0.000000 6 N 5.931767 5.179133 6.184641 3.081325 1.348549 7 N 7.626901 5.318724 5.639090 4.496324 2.190276 8 N 2.553697 5.260952 7.401642 2.757200 4.375472 9 N 9.342769 12.683326 13.135221 9.003730 10.161986 10 C 7.212085 5.837229 6.159325 4.060721 2.081057 11 C 6.590534 4.011684 5.246960 3.809312 1.344501 12 C 4.083912 3.009920 5.825514 2.419678 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874924 2.437470 3.842909 15 C 3.712537 3.806123 5.594980 2.957446 5.049804 16 C 1.734592 4.225108 7.157483 2.930353 4.262581 17 C 1.713029 6.334061 9.519526 4.972829 5.920005 18 C 2.540625 6.346885 8.769922 4.068075 5.337967 19 C 8.183117 11.567531 12.236237 7.969783 9.163192 20 C 3.979654 7.629973 9.466836 4.744392 6.048691 21 C 4.695208 8.721995 10.824405 6.068574 7.047180 22 C 6.069209 9.946440 11.619628 6.954552 7.955784 23 C 6.759191 10.210617 11.198244 6.756730 7.996758 24 C 6.292587 9.301291 9.892478 5.598792 7.132413 25 C 4.977813 7.982387 8.955980 4.460838 6.109323 26 C 5.260948 2.372442 3.624015 2.357488 3.010144 27 C 6.418414 3.621645 2.346607 2.648172 3.654679 28 C 7.588212 4.075509 1.343088 4.033247 4.670621 29 C 7.835509 3.614970 2.350925 4.945901 5.142830 30 C 6.922660 2.342237 3.607737 4.796067 4.704438 31 C 5.602349 1.352646 4.066185 3.684650 3.674666 32 H 7.999592 6.912339 6.800755 4.784152 3.123167 33 H 6.771550 3.403969 5.058988 4.300391 2.134888 34 H 4.096397 4.775264 5.736835 0.977345 3.241024 35 H 2.843643 2.286193 6.225281 3.355329 4.111040 36 H 2.447689 7.244725 10.599358 6.036575 6.843729 37 H 4.419062 8.734765 11.356399 6.572825 7.302103 38 H 6.765844 10.809725 12.669209 7.976850 8.806875 39 H 7.118188 9.739834 9.729021 5.785638 7.456790 40 H 4.922030 7.361009 7.944500 3.609862 5.607559 41 H 6.555249 4.510749 2.588713 2.249471 3.771664 42 H 8.869205 4.502709 2.595631 5.990265 6.111782 43 H 7.364437 2.554682 4.507690 5.765478 5.434403 44 H 4.146597 2.310726 6.150211 3.359381 2.072097 45 H 3.494416 3.840671 6.765619 2.719065 2.043569 46 H 4.204344 4.648686 5.471308 2.622578 5.177061 47 H 3.462165 4.386394 6.569941 3.940150 5.954601 48 H 4.608856 3.467872 4.877590 3.358343 5.253442 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442884 6.431316 0.000000 9 N 9.176953 11.266771 7.627291 0.000000 10 C 1.320828 1.357194 5.736802 9.953856 0.000000 11 C 2.201424 1.321532 5.663408 11.336393 2.085638 12 C 2.431784 3.599852 3.369543 10.035343 3.470243 13 C 3.293503 4.409260 2.965302 10.001551 4.286433 14 C 4.606505 5.891242 2.475555 10.044202 5.724078 15 C 5.734165 6.925578 3.169137 10.357300 6.776941 16 C 4.711403 6.427236 1.304398 8.888104 5.982482 17 C 6.029928 8.036497 2.305430 7.756006 7.345674 18 C 5.242484 7.366274 1.377543 6.858405 6.548470 19 C 8.244451 10.391830 6.482176 1.162487 9.106197 20 C 5.631036 7.867941 2.461142 5.389728 6.855045 21 C 6.548277 8.799766 3.730688 4.829853 7.728836 22 C 7.271394 9.522151 4.875022 3.508347 8.344813 23 C 7.191077 9.402581 5.085690 2.591201 8.171537 24 C 6.364128 8.534028 4.248325 3.508869 7.346135 25 C 5.531526 7.727907 2.867759 4.830973 6.646732 26 C 4.017551 4.363367 4.421438 11.335006 4.647084 27 C 4.389659 4.473329 5.177428 11.500559 4.769573 28 C 5.473565 5.047017 6.526683 12.813683 5.614663 29 C 6.165245 5.500874 7.201882 13.904809 6.287105 30 C 5.906957 5.407468 6.683472 13.777981 6.194147 31 C 4.901890 4.858128 5.358665 12.559363 5.423546 32 H 2.100222 2.150303 6.357767 9.659396 1.081906 33 H 3.230202 2.148954 6.155949 12.279582 3.145742 34 H 3.254508 5.039135 1.905308 8.155646 4.395749 35 H 5.082984 6.123224 3.320565 10.940957 6.138244 36 H 6.899909 8.926164 3.349440 7.712869 8.199945 37 H 6.920512 9.125621 4.072028 5.633698 8.125349 38 H 8.104761 10.336326 5.833599 3.491000 9.146936 39 H 6.620309 8.677946 4.888212 3.492308 7.481799 40 H 5.115994 7.206837 2.520823 5.645304 6.207839 41 H 4.181366 4.545570 4.920041 10.691869 4.576064 42 H 7.112468 6.226172 8.275210 14.906220 7.111656 43 H 6.703870 6.076754 7.445126 14.691529 6.962899 44 H 3.259710 3.955394 4.079928 10.964987 4.116298 45 H 2.521047 4.186136 2.760489 9.208783 3.749577 46 H 5.635026 6.959966 2.985498 9.629238 6.663197 47 H 6.634274 7.914946 3.468629 10.540142 7.738841 48 H 6.076764 6.932285 4.175760 11.318395 6.976615 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380065 1.552338 0.000000 14 C 4.787470 2.541600 1.563881 0.000000 15 C 5.883341 3.914302 2.559922 1.532918 0.000000 16 C 5.445282 2.965568 2.518982 1.503247 2.479215 17 C 7.207036 4.782697 4.811567 3.912246 4.669240 18 C 6.669699 4.379739 4.263790 3.667442 4.342918 19 C 10.375058 8.959008 8.918542 8.913518 9.256430 20 C 7.386592 5.359560 5.275880 4.929712 5.473906 21 C 8.379745 6.405344 6.522710 6.142177 6.763161 22 C 9.259297 7.483793 7.588275 7.339735 7.878725 23 C 9.257278 7.670897 7.619827 7.537240 7.927624 24 C 8.368504 6.824745 6.587699 6.593361 6.867898 25 C 7.390820 5.626483 5.332570 5.231811 5.558162 26 C 3.299846 2.514513 1.523586 2.534754 2.994815 27 C 3.724560 3.582690 2.532715 3.619720 3.661285 28 C 4.385775 4.722856 3.806967 4.766733 4.653830 29 C 4.687433 5.082012 4.350900 5.121834 5.092992 30 C 4.351264 4.392920 3.848365 4.420313 4.634084 31 C 3.660242 3.108411 2.562013 3.123695 3.613547 32 H 3.130640 4.457050 5.211503 6.628397 7.627680 33 H 1.081162 2.855833 3.585867 4.860545 5.904546 34 H 4.398177 2.662018 1.921868 2.469773 3.061718 35 H 4.898872 2.735721 2.167480 1.093485 2.153864 36 H 8.125488 5.740514 5.870851 4.948535 5.668838 37 H 8.625395 6.561826 6.816735 6.309098 7.040287 38 H 10.098912 8.346781 8.551117 8.270984 8.856987 39 H 8.615756 7.279936 6.927911 7.069106 7.210614 40 H 6.837853 5.136471 4.613973 4.607240 4.787262 41 H 4.019453 3.824102 2.724671 3.859930 3.813249 42 H 5.519606 6.130019 5.434767 6.172651 6.057065 43 H 4.996343 5.073721 4.697679 5.095523 5.347245 44 H 2.718733 1.091196 2.188470 2.809998 4.220991 45 H 3.299555 1.091388 2.176343 2.732623 4.175846 46 H 6.069174 4.220269 2.783099 2.168432 1.092506 47 H 6.834500 4.706990 3.511144 2.170116 1.092910 48 H 5.863055 4.236842 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719444 3.025702 2.501347 3.715870 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541161 4.942216 3.762451 2.451143 2.423824 25 C 4.158090 3.762403 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749113 10.280737 6.755623 27 C 4.868213 7.229870 6.544555 10.511699 7.359631 28 C 6.122551 8.522672 7.897232 11.845924 8.739208 29 C 6.573673 8.983931 8.545516 12.897393 9.538581 30 C 5.869203 8.214726 7.958899 12.719308 9.088069 31 C 4.527934 6.853056 6.606898 11.479755 7.760379 32 H 6.768710 7.947589 7.061840 8.905577 7.158344 33 H 5.721197 7.616148 7.214117 11.288158 8.079309 34 H 2.422901 4.170343 3.155133 7.093128 3.768217 35 H 2.118887 4.261909 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603773 2.939271 37 H 4.825917 2.737540 2.728298 4.581525 2.162659 38 H 6.862916 5.066091 4.646227 2.674004 3.406726 39 H 6.183363 5.881618 4.632053 2.674491 3.407309 40 H 3.779871 4.033604 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264538 9.746002 6.892769 42 H 7.638021 10.050822 9.622081 13.914802 10.608961 43 H 6.515101 8.776846 8.662127 13.614707 9.866074 44 H 3.376575 5.133015 5.001287 9.872362 6.121688 45 H 2.554312 3.921059 3.532124 8.118765 4.475659 46 H 2.763848 4.791627 4.182423 8.565464 5.078067 47 H 2.689320 4.480378 4.393036 9.430287 5.579063 48 H 3.434345 5.703684 5.399191 10.233745 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427540 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029833 9.069980 9.021702 7.912364 6.702403 27 C 8.693020 9.599556 9.351457 8.128503 7.044666 28 C 10.075777 10.982448 10.709932 9.465139 8.405912 29 C 10.838887 11.845208 11.698922 10.508775 9.368194 30 C 10.322994 11.429348 11.445985 10.350508 9.120801 31 C 8.969671 10.099944 10.178103 9.135062 7.873474 32 H 7.941595 8.390478 8.112821 7.341133 6.832677 33 H 9.098806 10.063496 10.119939 9.215133 8.157254 34 H 5.100690 5.995079 5.839868 4.722009 3.527779 35 H 6.800796 8.069974 8.397398 7.540828 6.166309 36 H 2.928287 4.248914 5.272153 5.287100 4.290821 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243777 9.035659 8.656314 7.381291 6.398783 42 H 11.916169 12.911435 12.736224 11.525495 10.406919 43 H 11.054658 12.213214 12.312798 11.263162 10.000814 44 H 7.088484 8.245576 8.554950 7.776883 6.541045 45 H 5.419273 6.517914 6.812208 6.091272 4.901694 46 H 6.433153 7.420167 7.299484 6.144448 4.914591 47 H 6.774091 7.930474 8.086531 7.124200 5.812728 48 H 7.825951 8.928226 8.927636 7.816055 6.534586 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616404 5.599604 6.416987 7.179986 7.193835 33 H 3.148727 3.672869 4.081478 4.071354 3.593904 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039861 4.996958 5.053680 4.100608 36 H 7.294805 8.306130 9.593838 10.024558 9.210674 37 H 8.335353 9.139787 10.509593 11.159097 10.518745 38 H 10.049394 10.624545 12.009654 12.843041 12.381073 39 H 8.133807 8.164826 9.447044 10.583133 10.566938 40 H 5.881178 6.106820 7.445591 8.456926 8.301549 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741849 3.991596 4.930179 4.986495 4.051490 45 H 3.459967 4.486533 5.711442 6.135411 5.431571 46 H 3.321368 3.651434 4.732409 5.437930 5.220944 47 H 4.003988 4.723033 5.635117 5.956178 5.402026 48 H 2.662833 3.187473 3.923728 4.232046 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461378 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027113 4.973628 0.000000 35 H 2.829543 7.117576 4.765970 3.474298 0.000000 36 H 7.850982 8.752888 8.539057 5.212961 5.205187 37 H 9.141983 8.404773 9.278304 5.630737 6.814897 38 H 11.035596 9.150769 10.906191 7.019712 8.938896 39 H 9.429016 7.387280 9.488406 5.010038 8.078565 40 H 7.113656 6.460577 7.566588 2.739846 5.624313 41 H 3.368901 5.262037 4.237089 3.170741 4.520414 42 H 3.389606 7.959797 4.838324 6.929723 6.060562 43 H 2.135761 7.983187 4.096213 6.552580 4.572746 44 H 2.806691 5.154060 2.676411 3.641911 2.556702 45 H 4.104508 4.599349 3.786177 2.555164 3.024895 46 H 4.246021 7.406212 6.245707 2.639170 3.062187 47 H 4.424280 8.587440 6.821978 3.870536 2.512196 48 H 3.062408 7.870321 5.725520 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305442 0.000000 38 H 4.707911 2.456627 0.000000 39 H 6.301671 4.959124 4.305557 0.000000 40 H 4.763501 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801401 10.082416 7.315684 5.415800 42 H 11.087560 12.242223 13.914574 11.558325 9.475488 43 H 9.723634 11.167228 13.133717 11.531800 9.223285 44 H 6.023662 7.103529 9.054891 8.290287 6.096557 45 H 4.826185 5.525931 7.338586 6.660613 4.587232 46 H 5.803032 6.868187 8.444836 6.372273 4.036936 47 H 5.371085 6.958223 8.858622 7.544184 5.157693 48 H 6.700420 8.105699 9.917322 8.081527 5.697111 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477848 5.986485 4.529727 0.000000 45 H 4.562569 7.194422 6.082960 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762101 4.404145 47 H 4.891494 6.870118 5.981903 4.903610 4.822739 48 H 3.550658 5.128921 4.541799 4.411930 4.736223 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303220 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560583325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000001 -0.000005 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3130 1512. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000023 0.000000610 0.000000193 2 9 0.000000308 0.000001083 0.000000647 3 9 -0.000000358 0.000000472 -0.000000055 4 8 -0.000000096 0.000000004 -0.000000093 5 7 0.000000724 0.000000063 0.000000334 6 7 0.000000718 -0.000000582 0.000000372 7 7 0.000000809 -0.000000445 0.000000424 8 7 -0.000000260 -0.000000017 -0.000000131 9 7 -0.000000417 -0.000002082 -0.000001102 10 6 0.000000852 -0.000000789 0.000000401 11 6 0.000000869 -0.000000090 0.000000458 12 6 0.000000406 0.000000094 0.000000377 13 6 0.000000005 0.000000348 0.000000106 14 6 -0.000000129 0.000000664 0.000000171 15 6 -0.000000577 0.000000760 -0.000000092 16 6 -0.000000119 0.000000387 0.000000025 17 6 0.000000022 0.000000245 0.000000082 18 6 -0.000000141 -0.000000169 -0.000000110 19 6 -0.000000501 -0.000001670 -0.000001058 20 6 -0.000000220 -0.000000497 -0.000000356 21 6 -0.000000096 -0.000000818 -0.000000362 22 6 -0.000000095 -0.000001104 -0.000000567 23 6 -0.000000304 -0.000001341 -0.000000753 24 6 -0.000000467 -0.000001169 -0.000000704 25 6 -0.000000346 -0.000000659 -0.000000520 26 6 0.000000020 0.000000549 0.000000237 27 6 -0.000000176 0.000000409 0.000000050 28 6 -0.000000167 0.000000598 0.000000135 29 6 -0.000000051 0.000000981 0.000000356 30 6 0.000000125 0.000001136 0.000000517 31 6 0.000000167 0.000000936 0.000000501 32 1 0.000000939 -0.000001056 0.000000231 33 1 0.000000889 0.000000210 0.000000731 34 1 -0.000000153 -0.000000104 -0.000000170 35 1 -0.000000004 0.000000908 0.000000372 36 1 -0.000000016 0.000000193 0.000000072 37 1 0.000000045 -0.000000556 -0.000000174 38 1 -0.000000054 -0.000001249 -0.000000550 39 1 -0.000000610 -0.000001302 -0.000000942 40 1 -0.000000489 -0.000000616 -0.000000597 41 1 -0.000000269 0.000000132 -0.000000146 42 1 -0.000000068 0.000001133 0.000000404 43 1 0.000000242 0.000001413 0.000000728 44 1 0.000000629 0.000000479 0.000000608 45 1 0.000000476 -0.000000033 0.000000354 46 1 -0.000000725 0.000000550 -0.000000295 47 1 -0.000000710 0.000000999 -0.000000089 48 1 -0.000000605 0.000000994 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000027 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -2.36D-11 DEPred=-1.23D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.31955677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 -0.00000 0.00000 0.00000 0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 0.00000 0.00000 -0.00000 -0.00000 1.96622 A16 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 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0.01365 D29 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D30 0.92799 -0.00000 0.00000 -0.00001 -0.00001 0.92798 D31 3.04410 -0.00000 0.00000 -0.00001 -0.00001 3.04409 D32 -1.12550 0.00000 0.00000 -0.00001 -0.00001 -1.12550 D33 3.05625 -0.00000 0.00000 -0.00001 -0.00001 3.05624 D34 -1.11083 -0.00000 0.00000 -0.00001 -0.00001 -1.11084 D35 1.00276 -0.00000 0.00000 -0.00001 -0.00001 1.00276 D36 -1.13862 -0.00000 0.00000 -0.00000 -0.00000 -1.13863 D37 0.97748 -0.00000 0.00000 -0.00001 -0.00001 0.97748 D38 3.09107 -0.00000 0.00000 -0.00000 -0.00000 3.09107 D39 -1.05447 -0.00000 0.00000 -0.00000 -0.00000 -1.05447 D40 1.07383 0.00000 0.00000 -0.00000 -0.00000 1.07383 D41 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D42 3.11843 0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03645 0.00000 0.00000 0.00000 0.00000 -1.03645 D44 1.02793 -0.00000 0.00000 -0.00000 -0.00000 1.02793 D45 1.01224 -0.00000 0.00000 -0.00000 -0.00000 1.01223 D46 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 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-3.12679 D102 0.01503 0.00000 0.00000 0.00000 0.00000 0.01503 D103 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000017 0.000004 NO Predicted change in Energy=-7.922121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976753 6.695598 2 9 0 -1.994332 10.815296 2.800160 3 9 0 2.387438 9.359506 -0.035672 4 8 0 1.081008 8.426308 4.480075 5 7 0 1.111717 11.204393 5.090344 6 7 0 2.122923 10.931873 5.939921 7 7 0 2.690432 12.624088 4.552357 8 7 0 -0.489789 7.380846 6.490490 9 7 0 3.765620 4.212184 11.970147 10 6 0 3.042695 11.808000 5.577973 11 6 0 1.467061 12.210279 4.272050 12 6 0 -0.110325 10.433973 5.116348 13 6 0 -0.055212 9.193690 4.184461 14 6 0 -1.352947 8.342990 4.379184 15 6 0 -1.366346 7.119117 3.456258 16 6 0 -1.476125 7.894297 5.808608 17 6 0 -2.183971 7.277377 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980441 4.692234 11.259921 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115408 6.360096 10.059239 22 6 0 0.815455 5.786421 10.908635 23 6 0 2.015156 5.281925 10.387159 24 6 0 2.268653 5.359960 9.011454 25 6 0 1.327997 5.933001 8.170794 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978593 28 6 0 1.300304 9.719492 0.666066 29 6 0 0.336651 10.505362 0.054534 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894626 10.438574 2.108513 32 1 0 4.000345 11.863027 6.078371 33 1 0 0.811840 12.606949 3.508997 34 1 0 0.897434 7.979328 5.329611 35 1 0 -2.211483 8.977550 4.142627 36 1 0 -2.733962 7.070055 8.957440 37 1 0 -1.029292 6.766735 10.479633 38 1 0 0.623725 5.733878 11.974877 39 1 0 3.197006 4.969309 8.608651 40 1 0 1.518822 5.987092 7.104856 41 1 0 1.958422 8.674989 2.423762 42 1 0 0.460290 10.822972 -0.974646 43 1 0 -1.568517 11.481842 0.371004 44 1 0 -0.941634 11.084348 4.839496 45 1 0 -0.251108 10.109703 6.148897 46 1 0 -0.485586 6.498866 3.638247 47 1 0 -2.260922 6.517501 3.635828 48 1 0 -1.365833 7.427484 2.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441511 3.878645 5.595276 2.844491 0.000000 6 N 5.931749 5.179139 6.184660 3.081329 1.348549 7 N 7.626890 5.318735 5.639088 4.496313 2.190275 8 N 2.553697 5.260954 7.401643 2.757202 4.375470 9 N 9.342770 12.683328 13.135220 9.003731 10.161982 10 C 7.212068 5.837238 6.159342 4.060718 2.081057 11 C 6.590528 4.011693 5.246949 3.809298 1.344500 12 C 4.083904 3.009920 5.825514 2.419677 1.444857 13 C 4.031215 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712541 3.806123 5.594981 2.957448 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262577 17 C 1.713029 6.334059 9.519526 4.972828 5.919994 18 C 2.540625 6.346886 8.769922 4.068076 5.337961 19 C 8.183118 11.567533 12.236237 7.969784 9.163188 20 C 3.979654 7.629974 9.466836 4.744394 6.048686 21 C 4.695207 8.722006 10.824413 6.068584 7.047195 22 C 6.069209 9.946450 11.619635 6.954560 7.955797 23 C 6.759192 10.210619 11.198244 6.756731 7.996754 24 C 6.292589 9.301286 9.892471 5.598785 7.132391 25 C 4.977815 7.982380 8.955972 4.460828 6.109298 26 C 5.260945 2.372442 3.624015 2.357488 3.010148 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033246 4.670625 29 C 7.835508 3.614969 2.350925 4.945901 5.142835 30 C 6.922659 2.342237 3.607737 4.796067 4.704444 31 C 5.602346 1.352646 4.066185 3.684650 3.674671 32 H 7.999572 6.912349 6.800780 4.784153 3.123167 33 H 6.771549 3.403979 5.058959 4.300372 2.134888 34 H 4.096395 4.775264 5.736834 0.977344 3.241020 35 H 2.843640 2.286194 6.225283 3.355329 4.111041 36 H 2.447688 7.244721 10.599358 6.036573 6.843714 37 H 4.419060 8.734785 11.356415 6.572842 7.302134 38 H 6.765843 10.809740 12.669221 7.976863 8.806898 39 H 7.118191 9.739822 9.729006 5.785623 7.456755 40 H 4.922034 7.360993 7.944483 3.609838 5.607515 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111788 43 H 7.364435 2.554682 4.507690 5.765478 5.434410 44 H 4.146594 2.310726 6.150209 3.359381 2.072098 45 H 3.494403 3.840668 6.765620 2.719066 2.043568 46 H 4.204350 4.648686 5.471308 2.622580 5.177060 47 H 3.462171 4.386394 6.569943 3.940151 5.954600 48 H 4.608859 3.467872 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431310 0.000000 9 N 9.176945 11.266755 7.627291 0.000000 10 C 1.320828 1.357194 5.736795 9.953841 0.000000 11 C 2.201424 1.321532 5.663405 11.336384 2.085638 12 C 2.431784 3.599852 3.369546 10.035346 3.470243 13 C 3.293508 4.409257 2.965304 10.001553 4.286435 14 C 4.606505 5.891240 2.475555 10.044203 5.724077 15 C 5.734169 6.925576 3.169135 10.357299 6.776942 16 C 4.711396 6.427231 1.304398 8.888105 5.982474 17 C 6.029907 8.036483 2.305430 7.756007 7.345654 18 C 5.242471 7.366264 1.377543 6.858406 6.548456 19 C 8.244443 10.391815 6.482176 1.162487 9.106181 20 C 5.631025 7.867930 2.461142 5.389728 6.855031 21 C 6.548286 8.799777 3.730692 4.829853 7.728843 22 C 7.271401 9.522159 4.875024 3.508347 8.344817 23 C 7.191068 9.402567 5.085690 2.591201 8.171522 24 C 6.364100 8.533991 4.248322 3.508869 7.346098 25 C 5.531494 7.727869 2.867755 4.830974 6.646693 26 C 4.017562 4.363368 4.421440 11.335008 4.647094 27 C 4.389675 4.473327 5.177429 11.500560 4.769585 28 C 5.473583 5.047019 6.526684 12.813683 5.614679 29 C 6.165262 5.500882 7.201883 13.904810 6.287123 30 C 5.906970 5.407478 6.683474 13.777982 6.194162 31 C 4.901900 4.858137 5.358667 12.559365 5.423557 32 H 2.100222 2.150303 6.357759 9.659376 1.081906 33 H 3.230202 2.148954 6.155947 12.279575 3.145742 34 H 3.254508 5.039123 1.905310 8.155648 4.395743 35 H 5.082983 6.123226 3.320565 10.940957 6.138245 36 H 6.899883 8.926146 3.349440 7.712872 8.199920 37 H 6.920536 9.125653 4.072034 5.633697 8.125375 38 H 8.104779 10.336347 5.833603 3.491000 9.146953 39 H 6.620268 8.677891 4.888208 3.492308 7.481746 40 H 5.115943 7.206777 2.520816 5.645304 6.207780 41 H 4.181382 4.545563 4.920042 10.691869 4.576074 42 H 7.112485 6.226180 8.275212 14.906220 7.111674 43 H 6.703882 6.076767 7.445128 14.691531 6.962915 44 H 3.259707 3.955396 4.079935 10.964993 4.116297 45 H 2.521043 4.186136 2.760492 9.208789 3.749574 46 H 5.635031 6.959960 2.985497 9.629238 6.663198 47 H 6.634276 7.914944 3.468626 10.540141 7.738841 48 H 6.076772 6.932285 4.175759 11.318395 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380059 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207028 4.782691 4.811565 3.912246 4.669243 18 C 6.669694 4.379740 4.263790 3.667442 4.342919 19 C 10.375050 8.959012 8.918544 8.913518 9.256429 20 C 7.386586 5.359562 5.275882 4.929713 5.473905 21 C 8.379761 6.405362 6.522721 6.142181 6.763158 22 C 9.259309 7.483809 7.588285 7.339737 7.878722 23 C 9.257271 7.670901 7.619829 7.537241 7.927624 24 C 8.368475 6.824734 6.587693 6.593359 6.867901 25 C 7.390789 5.626470 5.332561 5.231808 5.558166 26 C 3.299842 2.514513 1.523586 2.534754 2.994816 27 C 3.724550 3.582690 2.532715 3.619721 3.661286 28 C 4.385767 4.722856 3.806966 4.766733 4.653831 29 C 4.687431 5.082012 4.350900 5.121835 5.092993 30 C 4.351267 4.392920 3.848364 4.420314 4.634085 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211507 6.628396 7.627683 33 H 1.081162 2.855834 3.585857 4.860542 5.904539 34 H 4.398165 2.662018 1.921868 2.469772 3.061718 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125477 5.740505 5.870848 4.948534 5.668843 37 H 8.625430 6.561857 6.816754 6.309106 7.040283 38 H 10.098937 8.346804 8.551131 8.270988 8.856983 39 H 8.615711 7.279916 6.927898 7.069101 7.210618 40 H 6.837801 5.136442 4.613953 4.607234 4.787270 41 H 4.019438 3.824102 2.724671 3.859930 3.813249 42 H 5.519604 6.130019 5.434766 6.172652 6.057066 43 H 4.996351 5.073721 4.697679 5.095525 5.347246 44 H 2.718737 1.091196 2.188471 2.810001 4.220994 45 H 3.299557 1.091388 2.176342 2.732619 4.175844 46 H 6.069167 4.220269 2.783100 2.168432 1.092506 47 H 6.834497 4.706990 3.511145 2.170116 1.092910 48 H 5.863052 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511699 7.359632 28 C 6.122551 8.522671 7.897233 11.845925 8.739209 29 C 6.573673 8.983931 8.545517 12.897394 9.538582 30 C 5.869204 8.214725 7.958900 12.719310 9.088071 31 C 4.527934 6.853055 6.606899 11.479757 7.760381 32 H 6.768702 7.947565 7.061822 8.905557 7.158326 33 H 5.721196 7.616146 7.214115 11.288151 8.079306 34 H 2.422901 4.170342 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603776 2.939272 37 H 4.825923 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407310 40 H 3.779867 4.033610 2.685885 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050822 9.622082 13.914803 10.608962 43 H 6.515102 8.776845 8.662128 13.614709 9.866076 44 H 3.376579 5.133013 5.001291 9.872368 6.121694 45 H 2.554308 3.921050 3.532123 8.118771 4.475662 46 H 2.763849 4.791632 4.182425 8.565464 5.078068 47 H 2.689320 4.480382 4.393036 9.430285 5.579061 48 H 3.434345 5.703686 5.399192 10.233744 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029843 9.069989 9.021703 7.912357 6.702395 27 C 8.693029 9.599564 9.351458 8.128495 7.044658 28 C 10.075786 10.982456 10.709933 9.465132 8.405904 29 C 10.838897 11.845217 11.698923 10.508768 9.368186 30 C 10.323004 11.429357 11.445987 10.350502 9.120794 31 C 8.969682 10.099953 10.178105 9.135056 7.873467 32 H 7.941599 8.390478 8.112801 7.341091 6.832635 33 H 9.098825 10.063511 10.119933 9.215106 8.157227 34 H 5.100700 5.995087 5.839870 4.722002 3.527770 35 H 6.800800 8.069977 8.397398 7.540826 6.166305 36 H 2.928280 4.248911 5.272155 5.287107 4.290829 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243786 9.035666 8.656315 7.381283 6.398774 42 H 11.916178 12.911443 12.736225 11.525488 10.406911 43 H 11.054669 12.213223 12.312800 11.263156 10.000808 44 H 7.088506 8.245595 8.554957 7.776876 6.541035 45 H 5.419293 6.517932 6.812214 6.091263 4.901681 46 H 6.433150 7.420163 7.299484 6.144452 4.914597 47 H 6.774083 7.930466 8.086529 7.124205 5.812735 48 H 7.825949 8.928224 8.927636 7.816057 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616417 5.599622 6.417009 7.180008 7.193854 33 H 3.148713 3.672844 4.081453 4.071337 3.593898 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294803 8.306128 9.593836 10.024556 9.210672 37 H 8.335371 9.139804 10.509610 11.159114 10.518763 38 H 10.049408 10.624558 12.009666 12.843054 12.381087 39 H 8.133794 8.164811 9.447030 10.583120 10.566925 40 H 5.881160 6.106802 7.445574 8.456910 8.301534 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321368 3.651434 4.732409 5.437930 5.220944 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187475 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461392 0.000000 33 H 3.094387 4.161931 0.000000 34 H 4.431121 5.027109 4.973614 0.000000 35 H 2.829545 7.117577 4.765974 3.474297 0.000000 36 H 7.850979 8.752858 8.539053 5.212960 5.205184 37 H 9.142001 8.404794 9.278342 5.630754 6.814905 38 H 11.035610 9.150782 10.906219 7.019724 8.938901 39 H 9.429003 7.387221 9.488363 5.010025 8.078559 40 H 7.113639 6.460514 7.566540 2.739822 5.624306 41 H 3.368901 5.262053 4.237062 3.170741 4.520414 42 H 3.389606 7.959821 4.838307 6.929723 6.060564 43 H 2.135761 7.983206 4.096214 6.552580 4.572748 44 H 2.806689 5.154058 2.676418 3.641913 2.556705 45 H 4.104506 4.599345 3.786181 2.555167 3.024890 46 H 4.246021 7.406215 6.245694 2.639171 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062408 7.870330 5.725511 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305423 0.000000 38 H 4.707904 2.456626 0.000000 39 H 6.301680 4.959124 4.305557 0.000000 40 H 4.763512 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801416 10.082427 7.315669 5.415781 42 H 11.087559 12.242240 13.914587 11.558312 9.475473 43 H 9.723631 11.167246 13.133731 11.531788 9.223270 44 H 6.023657 7.103563 9.054918 8.290270 6.096533 45 H 4.826172 5.525965 7.338612 6.660596 4.587203 46 H 5.803039 6.868183 8.444831 6.372279 4.036948 47 H 5.371092 6.958211 8.858611 7.544192 5.157708 48 H 6.700424 8.105698 9.917319 8.081530 5.697116 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562571 7.194422 6.082958 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762103 4.404145 47 H 4.891495 6.870120 5.981904 4.903613 4.822736 48 H 3.550660 5.128923 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563005521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000024 -0.000001 0.000005 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3576. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2813 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3576. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 2788 366. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000000610 0.000000275 2 9 0.000000324 0.000001081 0.000000661 3 9 -0.000000358 0.000000459 -0.000000052 4 8 -0.000000137 -0.000000021 -0.000000144 5 7 0.000000638 -0.000000253 0.000000478 6 7 0.000000588 -0.000000487 0.000000201 7 7 0.000001041 -0.000000390 0.000000481 8 7 -0.000000143 0.000000003 -0.000000072 9 7 -0.000000409 -0.000002086 -0.000001104 10 6 0.000000854 -0.000000750 0.000000270 11 6 0.000000838 -0.000000120 0.000000653 12 6 0.000000518 0.000000224 0.000000363 13 6 0.000000097 0.000000310 0.000000239 14 6 -0.000000158 0.000000547 0.000000091 15 6 -0.000000580 0.000000832 -0.000000088 16 6 -0.000000069 0.000000464 0.000000144 17 6 -0.000000085 0.000000206 0.000000020 18 6 -0.000000176 -0.000000055 -0.000000260 19 6 -0.000000592 -0.000001618 -0.000001141 20 6 -0.000000205 -0.000000531 -0.000000371 21 6 -0.000000092 -0.000000719 -0.000000272 22 6 0.000000010 -0.000001179 -0.000000579 23 6 -0.000000271 -0.000001364 -0.000000678 24 6 -0.000000481 -0.000001141 -0.000000644 25 6 -0.000000316 -0.000000792 -0.000000585 26 6 -0.000000022 0.000000558 0.000000242 27 6 -0.000000114 0.000000395 0.000000020 28 6 -0.000000197 0.000000640 0.000000084 29 6 -0.000000042 0.000000974 0.000000376 30 6 0.000000153 0.000001125 0.000000540 31 6 0.000000103 0.000000947 0.000000429 32 1 0.000000928 -0.000001056 0.000000219 33 1 0.000000839 0.000000249 0.000000675 34 1 -0.000000189 -0.000000117 -0.000000139 35 1 -0.000000024 0.000000932 0.000000332 36 1 -0.000000015 0.000000141 0.000000038 37 1 0.000000052 -0.000000546 -0.000000184 38 1 -0.000000063 -0.000001235 -0.000000560 39 1 -0.000000626 -0.000001304 -0.000000944 40 1 -0.000000507 -0.000000608 -0.000000582 41 1 -0.000000275 0.000000125 -0.000000127 42 1 -0.000000066 0.000001127 0.000000411 43 1 0.000000245 0.000001410 0.000000739 44 1 0.000000573 0.000000440 0.000000599 45 1 0.000000475 0.000000042 0.000000340 46 1 -0.000000694 0.000000541 -0.000000275 47 1 -0.000000707 0.000000999 -0.000000092 48 1 -0.000000598 0.000000994 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000027 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -1.46D-11 DEPred=-7.92D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-6.30875050D-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= 1.87791269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25675 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24920 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 -0.00000 0.00000 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2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 -0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 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-0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.624201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976744 6.695594 2 9 0 -1.994332 10.815297 2.800161 3 9 0 2.387439 9.359509 -0.035671 4 8 0 1.081008 8.426306 4.480074 5 7 0 1.111717 11.204392 5.090346 6 7 0 2.122925 10.931869 5.939919 7 7 0 2.690430 12.624090 4.552360 8 7 0 -0.489788 7.380846 6.490489 9 7 0 3.765620 4.212190 11.970149 10 6 0 3.042696 11.807997 5.577971 11 6 0 1.467058 12.210282 4.272055 12 6 0 -0.110325 10.433971 5.116349 13 6 0 -0.055212 9.193689 4.184461 14 6 0 -1.352947 8.342989 4.379183 15 6 0 -1.366346 7.119117 3.456256 16 6 0 -1.476125 7.894294 5.808607 17 6 0 -2.183973 7.277368 8.050629 18 6 0 -0.864729 7.031731 7.769224 19 6 0 2.980441 4.692239 11.259922 20 6 0 0.122833 6.437034 8.679355 21 6 0 -0.115404 6.360108 10.059239 22 6 0 0.815461 5.786434 10.908637 23 6 0 2.015156 5.281928 10.387160 24 6 0 2.268648 5.359951 9.011454 25 6 0 1.327992 5.932990 8.170792 26 6 0 0.069228 9.646553 2.735067 27 6 0 1.185629 9.289129 1.978594 28 6 0 1.300305 9.719494 0.666067 29 6 0 0.336652 10.505365 0.054536 30 6 0 -0.781838 10.868905 0.796899 31 6 0 -0.894625 10.438575 2.108514 32 1 0 4.000348 11.863023 6.078367 33 1 0 0.811835 12.606954 3.509006 34 1 0 0.897434 7.979327 5.329611 35 1 0 -2.211482 8.977549 4.142626 36 1 0 -2.733965 7.070041 8.957434 37 1 0 -1.029283 6.766756 10.479634 38 1 0 0.623734 5.733902 11.974880 39 1 0 3.196997 4.969291 8.608650 40 1 0 1.518814 5.987072 7.104854 41 1 0 1.958423 8.674990 2.423762 42 1 0 0.460291 10.822976 -0.974644 43 1 0 -1.568516 11.481845 0.371006 44 1 0 -0.941635 11.084346 4.839498 45 1 0 -0.251108 10.109700 6.148898 46 1 0 -0.485585 6.498866 3.638244 47 1 0 -2.260921 6.517501 3.635826 48 1 0 -1.365832 7.427485 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916606 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441515 3.878644 5.595276 2.844492 0.000000 6 N 5.931755 5.179138 6.184655 3.081327 1.348549 7 N 7.626895 5.318734 5.639089 4.496315 2.190276 8 N 2.553697 5.260953 7.401643 2.757201 4.375468 9 N 9.342769 12.683326 13.135221 9.003730 10.161978 10 C 7.212074 5.837237 6.159337 4.060718 2.081057 11 C 6.590531 4.011692 5.246953 3.809301 1.344500 12 C 4.083908 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874924 2.437470 3.842909 15 C 3.712538 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334060 9.519526 4.972829 5.919997 18 C 2.540625 6.346886 8.769922 4.068076 5.337961 19 C 8.183117 11.567531 12.236237 7.969783 9.163184 20 C 3.979654 7.629973 9.466836 4.744393 6.048684 21 C 4.695208 8.722000 10.824410 6.068580 7.047184 22 C 6.069209 9.946445 11.619633 6.954556 7.955786 23 C 6.759192 10.210618 11.198244 6.756731 7.996751 24 C 6.292588 9.301288 9.892475 5.598788 7.132396 25 C 4.977815 7.982383 8.955976 4.460833 6.109305 26 C 5.260947 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033246 4.670625 29 C 7.835509 3.614970 2.350925 4.945901 5.142835 30 C 6.922660 2.342237 3.607737 4.796067 4.704443 31 C 5.602348 1.352646 4.066185 3.684650 3.674671 32 H 7.999579 6.912347 6.800773 4.784151 3.123167 33 H 6.771551 3.403978 5.058969 4.300377 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241020 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244723 10.599358 6.036574 6.843719 37 H 4.419061 8.734776 11.356408 6.572835 7.302117 38 H 6.765843 10.809732 12.669216 7.976857 8.806883 39 H 7.118190 9.739827 9.729013 5.785629 7.456765 40 H 4.922032 7.361000 7.944491 3.609849 5.607531 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111787 43 H 7.364437 2.554682 4.507690 5.765478 5.434409 44 H 4.146598 2.310726 6.150209 3.359381 2.072097 45 H 3.494408 3.840669 6.765620 2.719066 2.043569 46 H 4.204347 4.648685 5.471307 2.622579 5.177060 47 H 3.462167 4.386395 6.569943 3.940151 5.954600 48 H 4.608856 3.467872 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442877 6.431309 0.000000 9 N 9.176940 11.266752 7.627291 0.000000 10 C 1.320828 1.357194 5.736794 9.953837 0.000000 11 C 2.201424 1.321532 5.663404 11.336381 2.085638 12 C 2.431784 3.599852 3.369544 10.035342 3.470243 13 C 3.293506 4.409258 2.965303 10.001552 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734167 6.925576 3.169137 10.357301 6.776941 16 C 4.711397 6.427231 1.304398 8.888104 5.982475 17 C 6.029912 8.036487 2.305430 7.756006 7.345659 18 C 5.242472 7.366264 1.377543 6.858405 6.548456 19 C 8.244438 10.391812 6.482175 1.162487 9.106177 20 C 5.631023 7.867929 2.461142 5.389727 6.855030 21 C 6.548276 8.799766 3.730690 4.829853 7.728833 22 C 7.271391 9.522148 4.875023 3.508347 8.344806 23 C 7.191064 9.402565 5.085690 2.591201 8.171519 24 C 6.364106 8.533999 4.248323 3.508869 7.346105 25 C 5.531502 7.727879 2.867757 4.830973 6.646702 26 C 4.017559 4.363368 4.421439 11.335006 4.647091 27 C 4.389671 4.473328 5.177428 11.500559 4.769582 28 C 5.473579 5.047019 6.526684 12.813683 5.614675 29 C 6.165258 5.500881 7.201883 13.904809 6.287119 30 C 5.906967 5.407477 6.683473 13.777981 6.194159 31 C 4.901898 4.858135 5.358666 12.559363 5.423555 32 H 2.100222 2.150303 6.357757 9.659371 1.081906 33 H 3.230202 2.148954 6.155946 12.279571 3.145742 34 H 3.254506 5.039124 1.905309 8.155647 4.395742 35 H 5.082982 6.123225 3.320565 10.940956 6.138244 36 H 6.899890 8.926152 3.349440 7.712870 8.199927 37 H 6.920520 9.125634 4.072031 5.633697 8.125357 38 H 8.104763 10.336330 5.833601 3.490999 9.146937 39 H 6.620280 8.677906 4.888210 3.492308 7.481760 40 H 5.115960 7.206797 2.520820 5.645303 6.207799 41 H 4.181378 4.545565 4.920042 10.691869 4.576070 42 H 7.112481 6.226179 8.275211 14.906220 7.111670 43 H 6.703879 6.076765 7.445127 14.691529 6.962912 44 H 3.259708 3.955396 4.079932 10.964988 4.116298 45 H 2.521044 4.186136 2.760489 9.208784 3.749575 46 H 5.635028 6.959960 2.985499 9.629241 6.663196 47 H 6.634274 7.914944 3.468628 10.540143 7.738840 48 H 6.076770 6.932286 4.175761 11.318397 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207030 4.782693 4.811566 3.912246 4.669242 18 C 6.669693 4.379738 4.263790 3.667442 4.342920 19 C 10.375046 8.959008 8.918542 8.913518 9.256431 20 C 7.386584 5.359560 5.275881 4.929713 5.473907 21 C 8.379750 6.405353 6.522716 6.142179 6.763161 22 C 9.259298 7.483800 7.588280 7.339736 7.878725 23 C 9.257268 7.670897 7.619827 7.537241 7.927626 24 C 8.368481 6.824737 6.587695 6.593360 6.867902 25 C 7.390797 5.626474 5.332565 5.231809 5.558166 26 C 3.299844 2.514513 1.523586 2.534754 2.994815 27 C 3.724554 3.582690 2.532715 3.619721 3.661286 28 C 4.385770 4.722856 3.806967 4.766733 4.653831 29 C 4.687433 5.082012 4.350900 5.121834 5.092993 30 C 4.351268 4.392920 3.848365 4.420314 4.634084 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211505 6.628396 7.627681 33 H 1.081162 2.855834 3.585860 4.860544 5.904542 34 H 4.398167 2.662017 1.921868 2.469772 3.061719 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125481 5.740509 5.870849 4.948534 5.668841 37 H 8.625411 6.561842 6.816746 6.309102 7.040285 38 H 10.098920 8.346792 8.551124 8.270986 8.856986 39 H 8.615724 7.279923 6.927904 7.069104 7.210619 40 H 6.837819 5.136454 4.613962 4.607237 4.787269 41 H 4.019442 3.824102 2.724671 3.859930 3.813249 42 H 5.519606 6.130019 5.434767 6.172652 6.057066 43 H 4.996350 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176342 2.732620 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834499 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715869 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942217 3.762451 2.451143 2.423824 25 C 4.158089 3.762405 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280737 6.755623 27 C 4.868213 7.229869 6.544556 10.511699 7.359632 28 C 6.122551 8.522671 7.897233 11.845924 8.739209 29 C 6.573673 8.983931 8.545517 12.897393 9.538582 30 C 5.869204 8.214725 7.958900 12.719308 9.088070 31 C 4.527934 6.853055 6.606899 11.479756 7.760380 32 H 6.768702 7.947570 7.061824 8.905553 7.158326 33 H 5.721196 7.616147 7.214114 11.288148 8.079304 34 H 2.422901 4.170342 3.155134 7.093128 3.768217 35 H 2.118887 4.261908 4.330377 9.796727 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825920 2.737536 2.728299 4.581524 2.162659 38 H 6.862917 5.066089 4.646227 2.674003 3.406726 39 H 6.183362 5.881620 4.632053 2.674490 3.407309 40 H 3.779869 4.033607 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050822 9.622081 13.914802 10.608962 43 H 6.515102 8.776846 8.662128 13.614708 9.866075 44 H 3.376578 5.133015 5.001289 9.872363 6.121691 45 H 2.554308 3.921053 3.532122 8.118766 4.475659 46 H 2.763849 4.791631 4.182426 8.565467 5.078070 47 H 2.689320 4.480380 4.393036 9.430287 5.579063 48 H 3.434345 5.703685 5.399192 10.233747 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029839 9.069985 9.021702 7.912360 6.702399 27 C 8.693025 9.599561 9.351458 8.128499 7.044662 28 C 10.075782 10.982453 10.709932 9.465135 8.405908 29 C 10.838893 11.845213 11.698922 10.508771 9.368190 30 C 10.323000 11.429353 11.445986 10.350505 9.120797 31 C 8.969677 10.099948 10.178104 9.135059 7.873470 32 H 7.941589 8.390467 8.112799 7.341099 6.832644 33 H 9.098814 10.063500 10.119931 9.215113 8.157234 34 H 5.100696 5.995084 5.839869 4.722005 3.527774 35 H 6.800798 8.069975 8.397398 7.540827 6.166307 36 H 2.928283 4.248912 5.272154 5.287103 4.290825 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243782 9.035663 8.656315 7.381287 6.398778 42 H 11.916174 12.911439 12.736224 11.525491 10.406915 43 H 11.054664 12.213219 12.312799 11.263159 10.000811 44 H 7.088496 8.245586 8.554953 7.776878 6.541039 45 H 5.419283 6.517922 6.812210 6.091266 4.901686 46 H 6.433154 7.420168 7.299487 6.144454 4.914598 47 H 6.774087 7.930470 8.086531 7.124205 5.812733 48 H 7.825951 8.928226 8.927638 7.816059 6.534590 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616413 5.599617 6.417003 7.180003 7.193849 33 H 3.148718 3.672852 4.081462 4.071344 3.593902 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335363 9.139797 10.509602 11.159106 10.518755 38 H 10.049401 10.624552 12.009660 12.843048 12.381080 39 H 8.133800 8.164818 9.447037 10.583126 10.566931 40 H 5.881168 6.106811 7.445582 8.456918 8.301541 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651433 4.732408 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187475 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461388 0.000000 33 H 3.094390 4.161930 0.000000 34 H 4.431121 5.027107 4.973616 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850980 8.752866 8.539056 5.212961 5.205185 37 H 9.141993 8.404777 9.278323 5.630747 6.814901 38 H 11.035603 9.150766 10.906202 7.019718 8.938898 39 H 9.429009 7.387236 9.488376 5.010031 8.078562 40 H 7.113647 6.460533 7.566557 2.739833 5.624309 41 H 3.368901 5.262048 4.237070 3.170741 4.520414 42 H 3.389606 7.959815 4.838314 6.929723 6.060563 43 H 2.135761 7.983202 4.096216 6.552580 4.572748 44 H 2.806689 5.154059 2.676416 3.641912 2.556704 45 H 4.104507 4.599347 3.786179 2.555165 3.024890 46 H 4.246021 7.406212 6.245698 2.639172 3.062187 47 H 4.424282 8.587439 6.821976 3.870536 2.512196 48 H 3.062408 7.870327 5.725515 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305431 0.000000 38 H 4.707907 2.456627 0.000000 39 H 6.301675 4.959124 4.305556 0.000000 40 H 4.763507 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801410 10.082422 7.315676 5.415790 42 H 11.087559 12.242232 13.914581 11.558318 9.475480 43 H 9.723633 11.167238 13.133724 11.531794 9.223277 44 H 6.023660 7.103548 9.054905 8.290276 6.096544 45 H 4.826177 5.525948 7.338598 6.660602 4.587215 46 H 5.803037 6.868187 8.444836 6.372280 4.036946 47 H 5.371088 6.958216 8.858617 7.544190 5.157703 48 H 6.700422 8.105699 9.917322 8.081532 5.697116 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477847 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490509 6.393070 6.056209 4.762102 4.404144 47 H 4.891494 6.870120 5.981905 4.903613 4.822736 48 H 3.550661 5.128922 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563067009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000013 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2449 1405. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000051 0.000000640 0.000000208 2 9 0.000000320 0.000001089 0.000000649 3 9 -0.000000333 0.000000462 -0.000000076 4 8 -0.000000147 0.000000001 -0.000000054 5 7 0.000000660 -0.000000092 0.000000400 6 7 0.000000723 -0.000000545 0.000000281 7 7 0.000000952 -0.000000482 0.000000509 8 7 -0.000000250 0.000000067 -0.000000202 9 7 -0.000000475 -0.000002049 -0.000001157 10 6 0.000000871 -0.000000727 0.000000354 11 6 0.000000806 -0.000000056 0.000000474 12 6 0.000000427 0.000000157 0.000000392 13 6 0.000000018 0.000000346 0.000000084 14 6 -0.000000174 0.000000655 0.000000187 15 6 -0.000000568 0.000000807 -0.000000070 16 6 -0.000000156 0.000000378 -0.000000001 17 6 -0.000000066 0.000000180 0.000000061 18 6 -0.000000118 -0.000000160 -0.000000047 19 6 -0.000000234 -0.000001825 -0.000000826 20 6 -0.000000211 -0.000000530 -0.000000320 21 6 -0.000000097 -0.000000703 -0.000000393 22 6 -0.000000283 -0.000001066 -0.000000532 23 6 -0.000000352 -0.000001317 -0.000000781 24 6 -0.000000429 -0.000001127 -0.000000878 25 6 -0.000000442 -0.000000713 -0.000000587 26 6 0.000000042 0.000000565 0.000000201 27 6 -0.000000231 0.000000432 0.000000098 28 6 -0.000000173 0.000000590 0.000000160 29 6 -0.000000037 0.000000985 0.000000328 30 6 0.000000090 0.000001145 0.000000555 31 6 0.000000216 0.000000872 0.000000524 32 1 0.000000918 -0.000001060 0.000000228 33 1 0.000000863 0.000000219 0.000000691 34 1 -0.000000114 -0.000000134 -0.000000170 35 1 -0.000000005 0.000000875 0.000000352 36 1 -0.000000015 0.000000167 0.000000067 37 1 0.000000068 -0.000000577 -0.000000182 38 1 -0.000000054 -0.000001272 -0.000000512 39 1 -0.000000564 -0.000001308 -0.000000939 40 1 -0.000000473 -0.000000588 -0.000000580 41 1 -0.000000276 0.000000137 -0.000000153 42 1 -0.000000067 0.000001137 0.000000389 43 1 0.000000235 0.000001421 0.000000721 44 1 0.000000619 0.000000443 0.000000603 45 1 0.000000490 0.000000033 0.000000344 46 1 -0.000000722 0.000000542 -0.000000288 47 1 -0.000000703 0.000000998 -0.000000099 48 1 -0.000000599 0.000000988 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000604 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 0.000000029 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= -3.64D-12 DEPred=-1.62D-12 R= 2.24D+00 Trust test= 2.24D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.29611738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 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 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.916926D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976751 6.695598 2 9 0 -1.994332 10.815300 2.800161 3 9 0 2.387433 9.359500 -0.035675 4 8 0 1.081007 8.426309 4.480075 5 7 0 1.111721 11.204392 5.090344 6 7 0 2.122923 10.931872 5.939925 7 7 0 2.690444 12.624078 4.552354 8 7 0 -0.489789 7.380850 6.490491 9 7 0 3.765623 4.212190 11.970148 10 6 0 3.042700 11.807993 5.577975 11 6 0 1.467071 12.210272 4.272046 12 6 0 -0.110324 10.433975 5.116347 13 6 0 -0.055213 9.193691 4.184461 14 6 0 -1.352949 8.342993 4.379186 15 6 0 -1.366351 7.119120 3.456259 16 6 0 -1.476126 7.894299 5.808610 17 6 0 -2.183973 7.277373 8.050632 18 6 0 -0.864729 7.031734 7.769226 19 6 0 2.980444 4.692240 11.259921 20 6 0 0.122832 6.437035 8.679356 21 6 0 -0.115417 6.360079 10.059237 22 6 0 0.815448 5.786405 10.908633 23 6 0 2.015157 5.281928 10.387159 24 6 0 2.268662 5.359981 9.011457 25 6 0 1.328005 5.933020 8.170797 26 6 0 0.069226 9.646552 2.735066 27 6 0 1.185625 9.289126 1.978592 28 6 0 1.300301 9.719488 0.666064 29 6 0 0.336648 10.505359 0.054533 30 6 0 -0.781841 10.868903 0.796897 31 6 0 -0.894627 10.438575 2.108513 32 1 0 4.000349 11.863019 6.078375 33 1 0 0.811854 12.606940 3.508989 34 1 0 0.897433 7.979330 5.329611 35 1 0 -2.211484 8.977554 4.142629 36 1 0 -2.733965 7.070049 8.957438 37 1 0 -1.029308 6.766702 10.479630 38 1 0 0.623710 5.733848 11.974873 39 1 0 3.197022 4.969345 8.608656 40 1 0 1.518837 5.987125 7.104861 41 1 0 1.958418 8.674986 2.423761 42 1 0 0.460286 10.822969 -0.974648 43 1 0 -1.568518 11.481843 0.371004 44 1 0 -0.941631 11.084352 4.839495 45 1 0 -0.251108 10.109707 6.148896 46 1 0 -0.485590 6.498869 3.638247 47 1 0 -2.260926 6.517505 3.635831 48 1 0 -1.365839 7.427487 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916607 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441516 3.878646 5.595278 2.844489 0.000000 6 N 5.931751 5.179140 6.184667 3.081330 1.348549 7 N 7.626896 5.318739 5.639086 4.496307 2.190275 8 N 2.553697 5.260954 7.401642 2.757201 4.375468 9 N 9.342770 12.683328 13.135219 9.003730 10.161977 10 C 7.212071 5.837241 6.159347 4.060716 2.081057 11 C 6.590534 4.011696 5.246944 3.809292 1.344500 12 C 4.083910 3.009919 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712537 3.806123 5.594980 2.957448 5.049804 16 C 1.734592 4.225109 7.157483 2.930353 4.262577 17 C 1.713029 6.334061 9.519525 4.972829 5.919998 18 C 2.540625 6.346888 8.769922 4.068077 5.337962 19 C 8.183119 11.567532 12.236236 7.969784 9.163184 20 C 3.979654 7.629975 9.466836 4.744394 6.048686 21 C 4.695207 8.722012 10.824418 6.068590 7.047207 22 C 6.069208 9.946455 11.619639 6.954565 7.955806 23 C 6.759193 10.210619 11.198243 6.756731 7.996751 24 C 6.292590 9.301281 9.892465 5.598778 7.132375 25 C 4.977816 7.982375 8.955966 4.460821 6.109282 26 C 5.260947 2.372442 3.624015 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648172 3.654683 28 C 7.588211 4.075509 1.343088 4.033247 4.670627 29 C 7.835509 3.614970 2.350925 4.945901 5.142837 30 C 6.922660 2.342237 3.607737 4.796067 4.704446 31 C 5.602348 1.352646 4.066185 3.684650 3.674673 32 H 7.999574 6.912352 6.800788 4.784151 3.123167 33 H 6.771558 3.403982 5.058948 4.300364 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241017 35 H 2.843641 2.286194 6.225282 3.355329 4.111041 36 H 2.447687 7.244724 10.599357 6.036574 6.843720 37 H 4.419059 8.734796 11.356424 6.572853 7.302157 38 H 6.765842 10.809747 12.669228 7.976871 8.806914 39 H 7.118192 9.739813 9.728996 5.785612 7.456729 40 H 4.922035 7.360983 7.944472 3.609822 5.607486 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990265 6.111790 43 H 7.364437 2.554682 4.507690 5.765478 5.434412 44 H 4.146602 2.310725 6.150208 3.359381 2.072098 45 H 3.494408 3.840667 6.765621 2.719067 2.043568 46 H 4.204347 4.648684 5.471305 2.622580 5.177059 47 H 3.462166 4.386395 6.569942 3.940151 5.954600 48 H 4.608855 3.467870 4.877592 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442876 6.431306 0.000000 9 N 9.176937 11.266744 7.627291 0.000000 10 C 1.320828 1.357194 5.736791 9.953829 0.000000 11 C 2.201424 1.321532 5.663402 11.336376 2.085638 12 C 2.431784 3.599852 3.369546 10.035345 3.470243 13 C 3.293509 4.409255 2.965304 10.001553 4.286435 14 C 4.606504 5.891239 2.475556 10.044203 5.724076 15 C 5.734170 6.925573 3.169137 10.357302 6.776942 16 C 4.711395 6.427230 1.304398 8.888105 5.982473 17 C 6.029909 8.036488 2.305430 7.756007 7.345656 18 C 5.242470 7.366263 1.377543 6.858406 6.548454 19 C 8.244435 10.391805 6.482176 1.162487 9.106170 20 C 5.631022 7.867927 2.461142 5.389728 6.855027 21 C 6.548297 8.799789 3.730693 4.829853 7.728854 22 C 7.271409 9.522167 4.875026 3.508347 8.344825 23 C 7.191062 9.402559 5.085691 2.591201 8.171513 24 C 6.364080 8.533967 4.248321 3.508870 7.346073 25 C 5.531474 7.727847 2.867754 4.830974 6.646669 26 C 4.017566 4.363368 4.421439 11.335007 4.647097 27 C 4.389681 4.473325 5.177428 11.500559 4.769588 28 C 5.473590 5.047018 6.526684 12.813682 5.614684 29 C 6.165268 5.500883 7.201883 13.904809 6.287128 30 C 5.906974 5.407481 6.683473 13.777981 6.194167 31 C 4.901904 4.858139 5.358667 12.559364 5.423561 32 H 2.100222 2.150303 6.357753 9.659361 1.081906 33 H 3.230202 2.148954 6.155945 12.279568 3.145742 34 H 3.254507 5.039117 1.905310 8.155647 4.395739 35 H 5.082982 6.123226 3.320565 10.940957 6.138245 36 H 6.899886 8.926153 3.349440 7.712873 8.199923 37 H 6.920559 9.125678 4.072037 5.633697 8.125398 38 H 8.104794 10.336364 5.833604 3.491000 9.146970 39 H 6.620237 8.677853 4.888206 3.492308 7.481708 40 H 5.115908 7.206740 2.520813 5.645304 6.207741 41 H 4.181388 4.545558 4.920041 10.691868 4.576076 42 H 7.112491 6.226182 8.275212 14.906219 7.111680 43 H 6.703886 6.076771 7.445128 14.691530 6.962920 44 H 3.259707 3.955398 4.079936 10.964993 4.116298 45 H 2.521041 4.186136 2.760492 9.208789 3.749573 46 H 5.635031 6.959955 2.985499 9.629241 6.663196 47 H 6.634275 7.914942 3.468627 10.540142 7.738839 48 H 6.076774 6.932283 4.175761 11.318398 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380057 1.552338 0.000000 14 C 4.787467 2.541600 1.563881 0.000000 15 C 5.883334 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965569 2.518982 1.503247 2.479215 17 C 7.207033 4.782697 4.811567 3.912246 4.669241 18 C 6.669695 4.379742 4.263792 3.667442 4.342919 19 C 10.375043 8.959011 8.918543 8.913519 9.256431 20 C 7.386584 5.359564 5.275882 4.929713 5.473906 21 C 8.379774 6.405374 6.522727 6.142183 6.763157 22 C 9.259318 7.483819 7.588290 7.339739 7.878721 23 C 9.257265 7.670901 7.619829 7.537241 7.927625 24 C 8.368456 6.824725 6.587687 6.593358 6.867905 25 C 7.390771 5.626460 5.332555 5.231806 5.558170 26 C 3.299839 2.514513 1.523586 2.534754 2.994815 27 C 3.724545 3.582690 2.532715 3.619720 3.661285 28 C 4.385763 4.722856 3.806967 4.766733 4.653830 29 C 4.687430 5.082012 4.350900 5.121834 5.092992 30 C 4.351268 4.392920 3.848364 4.420314 4.634083 31 C 3.660246 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211507 6.628396 7.627683 33 H 1.081162 2.855834 3.585853 4.860541 5.904535 34 H 4.398160 2.662018 1.921868 2.469772 3.061719 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125484 5.740511 5.870850 4.948534 5.668840 37 H 8.625455 6.561877 6.816766 6.309109 7.040279 38 H 10.098954 8.346818 8.551139 8.270991 8.856981 39 H 8.615680 7.279900 6.927888 7.069099 7.210624 40 H 6.837769 5.136422 4.613940 4.607231 4.787277 41 H 4.019432 3.824103 2.724671 3.859930 3.813248 42 H 5.519603 6.130019 5.434766 6.172652 6.057065 43 H 4.996353 5.073721 4.697679 5.095524 5.347244 44 H 2.718739 1.091196 2.188471 2.810003 4.220994 45 H 3.299558 1.091388 2.176342 2.732619 4.175844 46 H 6.069161 4.220269 2.783099 2.168432 1.092506 47 H 6.834496 4.706990 3.511145 2.170116 1.092910 48 H 5.863050 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719448 3.025698 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772229 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541159 4.942221 3.762451 2.451143 2.423824 25 C 4.158088 3.762408 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280738 6.755625 27 C 4.868212 7.229869 6.544556 10.511699 7.359632 28 C 6.122551 8.522671 7.897233 11.845924 8.739209 29 C 6.573673 8.983931 8.545518 12.897393 9.538582 30 C 5.869204 8.214726 7.958901 12.719309 9.088071 31 C 4.527935 6.853057 6.606900 11.479757 7.760381 32 H 6.768699 7.947565 7.061819 8.905544 7.158320 33 H 5.721197 7.616153 7.214117 11.288145 8.079306 34 H 2.422901 4.170343 3.155135 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603777 2.939273 37 H 4.825925 2.737530 2.728300 4.581524 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183359 5.881624 4.632053 2.674491 3.407310 40 H 3.779866 4.033613 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746001 6.892770 42 H 7.638022 10.050822 9.622082 13.914802 10.608962 43 H 6.515103 8.776847 8.662129 13.614709 9.866077 44 H 3.376582 5.133021 5.001295 9.872368 6.121697 45 H 2.554309 3.921056 3.532127 8.118772 4.475665 46 H 2.763849 4.791630 4.182425 8.565467 5.078069 47 H 2.689320 4.480378 4.393034 9.430286 5.579061 48 H 3.434345 5.703684 5.399192 10.233747 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029849 9.069994 9.021703 7.912351 6.702389 27 C 8.693034 9.599569 9.351458 8.128489 7.044652 28 C 10.075791 10.982461 10.709932 9.465126 8.405898 29 C 10.838902 11.845221 11.698923 10.508762 9.368181 30 C 10.323010 11.429362 11.445986 10.350497 9.120788 31 C 8.969688 10.099958 10.178105 9.135050 7.873461 32 H 7.941608 8.390484 8.112790 7.341063 6.832608 33 H 9.098838 10.063521 10.119929 9.215089 8.157210 34 H 5.100705 5.995092 5.839869 4.721996 3.527763 35 H 6.800802 8.069979 8.397398 7.540824 6.166304 36 H 2.928277 4.248910 5.272157 5.287110 4.290832 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243790 9.035671 8.656314 7.381277 6.398767 42 H 11.916183 12.911447 12.736224 11.525483 10.406906 43 H 11.054674 12.213228 12.312800 11.263151 10.000802 44 H 7.088518 8.245606 8.554958 7.776868 6.541027 45 H 5.419306 6.517942 6.812215 6.091255 4.901672 46 H 6.433149 7.420163 7.299486 6.144458 4.914603 47 H 6.774077 7.930462 8.086530 7.124211 5.812741 48 H 7.825949 8.928224 8.927638 7.816061 6.534593 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616420 5.599627 6.417016 7.180015 7.193860 33 H 3.148707 3.672834 4.081443 4.071330 3.593895 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335382 9.139814 10.509619 11.159124 10.518774 38 H 10.049415 10.624565 12.009673 12.843062 12.381094 39 H 8.133784 8.164801 9.447019 10.583110 10.566916 40 H 5.881147 6.106789 7.445562 8.456899 8.301523 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321366 3.651431 4.732406 5.437927 5.220941 47 H 4.003989 4.723033 5.635117 5.956179 5.402028 48 H 2.662833 3.187475 3.923729 4.232046 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461396 0.000000 33 H 3.094385 4.161930 0.000000 34 H 4.431121 5.027105 4.973607 0.000000 35 H 2.829545 7.117576 4.765975 3.474297 0.000000 36 H 7.850981 8.752859 8.539063 5.212961 5.205184 37 H 9.142012 8.404817 9.278368 5.630763 6.814909 38 H 11.035618 9.150798 10.906236 7.019730 8.938904 39 H 9.428994 7.387178 9.488335 5.010016 8.078556 40 H 7.113628 6.460473 7.566510 2.739806 5.624303 41 H 3.368901 5.262058 4.237051 3.170741 4.520414 42 H 3.389606 7.959829 4.838301 6.929723 6.060564 43 H 2.135761 7.983212 4.096214 6.552580 4.572748 44 H 2.806688 5.154058 2.676422 3.641913 2.556706 45 H 4.104506 4.599344 3.786182 2.555167 3.024888 46 H 4.246019 7.406213 6.245687 2.639172 3.062187 47 H 4.424281 8.587439 6.821971 3.870536 2.512196 48 H 3.062407 7.870331 5.725506 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305416 0.000000 38 H 4.707901 2.456625 0.000000 39 H 6.301684 4.959124 4.305557 0.000000 40 H 4.763517 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801426 10.082434 7.315657 5.415767 42 H 11.087559 12.242250 13.914595 11.558302 9.475462 43 H 9.723633 11.167257 13.133739 11.531779 9.223260 44 H 6.023665 7.103585 9.054933 8.290256 6.096517 45 H 4.826179 5.525987 7.338627 6.660581 4.587184 46 H 5.803036 6.868179 8.444829 6.372287 4.036958 47 H 5.371086 6.958201 8.858604 7.544202 5.157721 48 H 6.700421 8.105696 9.917318 8.081536 5.697122 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562572 7.194422 6.082957 1.772368 0.000000 46 H 3.490507 6.393068 6.056207 4.762103 4.404145 47 H 4.891493 6.870119 5.981904 4.903615 4.822735 48 H 3.550660 5.128921 4.541798 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563618932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000023 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2267 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2517 512. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000181 0.000000639 0.000000286 2 9 0.000000278 0.000001091 0.000000677 3 9 -0.000000397 0.000000476 -0.000000019 4 8 -0.000000115 -0.000000009 -0.000000179 5 7 0.000000664 -0.000000175 0.000000354 6 7 0.000000649 -0.000000547 0.000000305 7 7 0.000000918 -0.000000439 0.000000469 8 7 -0.000000152 -0.000000053 0.000000072 9 7 -0.000000458 -0.000002053 -0.000001147 10 6 0.000000851 -0.000000744 0.000000267 11 6 0.000000897 -0.000000023 0.000000625 12 6 0.000000490 0.000000171 0.000000392 13 6 0.000000115 0.000000293 0.000000276 14 6 -0.000000134 0.000000624 0.000000050 15 6 -0.000000561 0.000000777 -0.000000093 16 6 0.000000007 0.000000396 0.000000160 17 6 0.000000022 0.000000175 0.000000009 18 6 -0.000000181 -0.000000042 -0.000000311 19 6 -0.000000368 -0.000001767 -0.000000935 20 6 -0.000000237 -0.000000510 -0.000000385 21 6 -0.000000089 -0.000000716 -0.000000362 22 6 -0.000000074 -0.000001128 -0.000000536 23 6 -0.000000397 -0.000001282 -0.000000797 24 6 -0.000000482 -0.000001143 -0.000000775 25 6 -0.000000362 -0.000000775 -0.000000544 26 6 -0.000000042 0.000000555 0.000000316 27 6 -0.000000030 0.000000376 -0.000000055 28 6 -0.000000199 0.000000655 0.000000047 29 6 -0.000000063 0.000000966 0.000000426 30 6 0.000000212 0.000001113 0.000000460 31 6 0.000000070 0.000001010 0.000000379 32 1 0.000000933 -0.000001060 0.000000226 33 1 0.000000843 0.000000227 0.000000693 34 1 -0.000000219 -0.000000116 -0.000000123 35 1 -0.000000053 0.000000935 0.000000333 36 1 0.000000001 0.000000161 0.000000028 37 1 0.000000059 -0.000000534 -0.000000171 38 1 -0.000000040 -0.000001244 -0.000000535 39 1 -0.000000607 -0.000001322 -0.000000925 40 1 -0.000000505 -0.000000617 -0.000000572 41 1 -0.000000263 0.000000116 -0.000000118 42 1 -0.000000069 0.000001120 0.000000436 43 1 0.000000251 0.000001399 0.000000754 44 1 0.000000575 0.000000453 0.000000565 45 1 0.000000465 0.000000014 0.000000374 46 1 -0.000000700 0.000000543 -0.000000271 47 1 -0.000000721 0.000001005 -0.000000086 48 1 -0.000000598 0.000001010 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000034 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 4.91D-11 DEPred=-5.92D-12 R=-8.30D+00 Trust test=-8.30D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.59359754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 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0.00000 0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.838227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976748 6.695596 2 9 0 -1.994333 10.815295 2.800160 3 9 0 2.387440 9.359510 -0.035671 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111715 11.204394 5.090345 6 7 0 2.122923 10.931873 5.939918 7 7 0 2.690428 12.624092 4.552358 8 7 0 -0.489788 7.380846 6.490490 9 7 0 3.765619 4.212183 11.970148 10 6 0 3.042694 11.808001 5.577970 11 6 0 1.467056 12.210283 4.272053 12 6 0 -0.110326 10.433972 5.116349 13 6 0 -0.055211 9.193689 4.184461 14 6 0 -1.352946 8.342989 4.379184 15 6 0 -1.366345 7.119116 3.456257 16 6 0 -1.476124 7.894295 5.808608 17 6 0 -2.183972 7.277372 8.050630 18 6 0 -0.864728 7.031732 7.769225 19 6 0 2.980440 4.692234 11.259922 20 6 0 0.122833 6.437033 8.679355 21 6 0 -0.115403 6.360107 10.059240 22 6 0 0.815460 5.786432 10.908637 23 6 0 2.015155 5.281924 10.387159 24 6 0 2.268648 5.359948 9.011453 25 6 0 1.327992 5.932989 8.170792 26 6 0 0.069229 9.646552 2.735066 27 6 0 1.185630 9.289130 1.978594 28 6 0 1.300306 9.719494 0.666067 29 6 0 0.336653 10.505363 0.054535 30 6 0 -0.781838 10.868903 0.796898 31 6 0 -0.894625 10.438574 2.108513 32 1 0 4.000346 11.863028 6.078366 33 1 0 0.811833 12.606954 3.509003 34 1 0 0.897434 7.979328 5.329611 35 1 0 -2.211482 8.977549 4.142626 36 1 0 -2.733963 7.070047 8.957437 37 1 0 -1.029282 6.766756 10.479635 38 1 0 0.623734 5.733899 11.974880 39 1 0 3.196996 4.969288 8.608649 40 1 0 1.518813 5.987072 7.104854 41 1 0 1.958424 8.674991 2.423763 42 1 0 0.460292 10.822974 -0.974645 43 1 0 -1.568516 11.481842 0.371004 44 1 0 -0.941636 11.084346 4.839497 45 1 0 -0.251109 10.109702 6.148898 46 1 0 -0.485584 6.498866 3.638246 47 1 0 -2.260920 6.517500 3.635827 48 1 0 -1.365831 7.427484 2.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441513 3.878644 5.595276 2.844492 0.000000 6 N 5.931752 5.179138 6.184655 3.081328 1.348549 7 N 7.626892 5.318734 5.639088 4.496315 2.190275 8 N 2.553697 5.260954 7.401643 2.757201 4.375470 9 N 9.342770 12.683328 13.135221 9.003731 10.161983 10 C 7.212071 5.837237 6.159337 4.060718 2.081057 11 C 6.590529 4.011692 5.246952 3.809301 1.344500 12 C 4.083906 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842908 15 C 3.712540 3.806123 5.594982 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262577 17 C 1.713029 6.334059 9.519526 4.972828 5.919995 18 C 2.540625 6.346886 8.769922 4.068076 5.337961 19 C 8.183118 11.567533 12.236238 7.969785 9.163189 20 C 3.979654 7.629974 9.466836 4.744393 6.048687 21 C 4.695208 8.722002 10.824410 6.068580 7.047187 22 C 6.069209 9.946447 11.619633 6.954557 7.955790 23 C 6.759192 10.210619 11.198244 6.756731 7.996755 24 C 6.292588 9.301289 9.892474 5.598789 7.132400 25 C 4.977815 7.982384 8.955976 4.460833 6.109308 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033246 4.670624 29 C 7.835509 3.614970 2.350925 4.945901 5.142834 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602347 1.352646 4.066185 3.684650 3.674671 32 H 7.999576 6.912348 6.800773 4.784152 3.123167 33 H 6.771549 3.403978 5.058967 4.300377 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241020 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036573 6.843717 37 H 4.419061 8.734777 11.356409 6.572835 7.302120 38 H 6.765843 10.809734 12.669216 7.976858 8.806887 39 H 7.118190 9.739828 9.729013 5.785630 7.456769 40 H 4.922032 7.361001 7.944491 3.609849 5.607533 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111787 43 H 7.364436 2.554682 4.507690 5.765478 5.434409 44 H 4.146595 2.310726 6.150208 3.359381 2.072097 45 H 3.494405 3.840669 6.765620 2.719067 2.043569 46 H 4.204349 4.648685 5.471308 2.622579 5.177060 47 H 3.462169 4.386394 6.569944 3.940151 5.954600 48 H 4.608858 3.467871 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442879 6.431311 0.000000 9 N 9.176946 11.266759 7.627291 0.000000 10 C 1.320828 1.357194 5.736796 9.953844 0.000000 11 C 2.201424 1.321532 5.663405 11.336386 2.085638 12 C 2.431784 3.599852 3.369545 10.035346 3.470243 13 C 3.293506 4.409257 2.965303 10.001553 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169136 10.357300 6.776941 16 C 4.711397 6.427231 1.304398 8.888104 5.982475 17 C 6.029911 8.036486 2.305430 7.756006 7.345658 18 C 5.242473 7.366265 1.377543 6.858405 6.548457 19 C 8.244444 10.391818 6.482175 1.162487 9.106184 20 C 5.631026 7.867932 2.461142 5.389728 6.855033 21 C 6.548279 8.799770 3.730690 4.829853 7.728836 22 C 7.271395 9.522152 4.875023 3.508347 8.344811 23 C 7.191069 9.402570 5.085690 2.591201 8.171525 24 C 6.364110 8.534003 4.248323 3.508869 7.346110 25 C 5.531505 7.727882 2.867757 4.830973 6.646706 26 C 4.017560 4.363368 4.421440 11.335008 4.647091 27 C 4.389671 4.473327 5.177429 11.500560 4.769581 28 C 5.473579 5.047018 6.526684 12.813683 5.614674 29 C 6.165258 5.500880 7.201883 13.904810 6.287118 30 C 5.906967 5.407476 6.683474 13.777982 6.194159 31 C 4.901898 4.858135 5.358667 12.559365 5.423555 32 H 2.100222 2.150303 6.357759 9.659380 1.081906 33 H 3.230202 2.148954 6.155947 12.279577 3.145742 34 H 3.254507 5.039125 1.905309 8.155648 4.395743 35 H 5.082982 6.123225 3.320565 10.940957 6.138244 36 H 6.899888 8.926150 3.349440 7.712871 8.199925 37 H 6.920522 9.125637 4.072032 5.633697 8.125360 38 H 8.104768 10.336335 5.833601 3.491000 9.146942 39 H 6.620285 8.677911 4.888209 3.492308 7.481766 40 H 5.115963 7.206799 2.520819 5.645304 6.207802 41 H 4.181378 4.545564 4.920042 10.691869 4.576070 42 H 7.112481 6.226178 8.275212 14.906220 7.111669 43 H 6.703879 6.076764 7.445128 14.691531 6.962912 44 H 3.259708 3.955396 4.079934 10.964992 4.116298 45 H 2.521044 4.186136 2.760491 9.208788 3.749575 46 H 5.635029 6.959961 2.985498 9.629239 6.663197 47 H 6.634275 7.914944 3.468627 10.540140 7.738840 48 H 6.076770 6.932285 4.175760 11.318396 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207029 4.782692 4.811565 3.912246 4.669243 18 C 6.669694 4.379739 4.263790 3.667442 4.342919 19 C 10.375052 8.959011 8.918544 8.913518 9.256429 20 C 7.386586 5.359561 5.275881 4.929713 5.473906 21 C 8.379753 6.405355 6.522717 6.142180 6.763160 22 C 9.259302 7.483803 7.588281 7.339736 7.878724 23 C 9.257272 7.670900 7.619828 7.537241 7.927624 24 C 8.368485 6.824740 6.587696 6.593360 6.867900 25 C 7.390800 5.626476 5.332565 5.231809 5.558164 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724553 3.582690 2.532715 3.619721 3.661287 28 C 4.385769 4.722856 3.806967 4.766733 4.653832 29 C 4.687432 5.082012 4.350900 5.121835 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585859 4.860543 5.904541 34 H 4.398168 2.662018 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125479 5.740507 5.870848 4.948534 5.668842 37 H 8.625414 6.561844 6.816747 6.309103 7.040285 38 H 10.098925 8.346795 8.551125 8.270987 8.856985 39 H 8.615728 7.279926 6.927905 7.069103 7.210617 40 H 6.837821 5.136455 4.613962 4.607237 4.787267 41 H 4.019442 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434767 6.172652 6.057067 43 H 4.996350 5.073721 4.697679 5.095524 5.347245 44 H 2.718735 1.091196 2.188471 2.810000 4.220993 45 H 3.299557 1.091388 2.176343 2.732619 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541159 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762405 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511700 7.359632 28 C 6.122551 8.522671 7.897233 11.845925 8.739209 29 C 6.573673 8.983931 8.545517 12.897394 9.538582 30 C 5.869204 8.214725 7.958900 12.719310 9.088071 31 C 4.527934 6.853055 6.606899 11.479757 7.760381 32 H 6.768702 7.947569 7.061825 8.905561 7.158329 33 H 5.721196 7.616145 7.214114 11.288153 8.079306 34 H 2.422900 4.170342 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603774 2.939271 37 H 4.825921 2.737535 2.728299 4.581524 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183361 5.881620 4.632053 2.674491 3.407309 40 H 3.779868 4.033607 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746003 6.892770 42 H 7.638022 10.050822 9.622081 13.914803 10.608962 43 H 6.515102 8.776845 8.662128 13.614709 9.866076 44 H 3.376578 5.133014 5.001290 9.872367 6.121693 45 H 2.554308 3.921051 3.532122 8.118771 4.475661 46 H 2.763849 4.791631 4.182425 8.565465 5.078068 47 H 2.689320 4.480381 4.393035 9.430285 5.579061 48 H 3.434345 5.703686 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029840 9.069986 9.021703 7.912360 6.702399 27 C 8.693025 9.599561 9.351458 8.128499 7.044662 28 C 10.075783 10.982453 10.709933 9.465135 8.405908 29 C 10.838894 11.845214 11.698923 10.508771 9.368190 30 C 10.323001 11.429354 11.445987 10.350505 9.120797 31 C 8.969678 10.099950 10.178105 9.135059 7.873471 32 H 7.941592 8.390473 8.112805 7.341105 6.832649 33 H 9.098817 10.063504 10.119934 9.215116 8.157236 34 H 5.100696 5.995085 5.839870 4.722006 3.527774 35 H 6.800798 8.069975 8.397398 7.540827 6.166307 36 H 2.928282 4.248912 5.272154 5.287104 4.290825 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243782 9.035664 8.656315 7.381287 6.398778 42 H 11.916174 12.911440 12.736225 11.525492 10.406915 43 H 11.054665 12.213220 12.312800 11.263160 10.000811 44 H 7.088498 8.245589 8.554956 7.776880 6.541041 45 H 5.419285 6.517925 6.812213 6.091269 4.901688 46 H 6.433152 7.420166 7.299485 6.144451 4.914596 47 H 6.774086 7.930469 8.086529 7.124202 5.812731 48 H 7.825951 8.928225 8.927637 7.816057 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616413 5.599617 6.417003 7.180002 7.193849 33 H 3.148717 3.672851 4.081460 4.071342 3.593901 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294803 8.306129 9.593837 10.024557 9.210673 37 H 8.335364 9.139798 10.509603 11.159107 10.518756 38 H 10.049402 10.624553 12.009661 12.843049 12.381081 39 H 8.133800 8.164818 9.447037 10.583126 10.566931 40 H 5.881168 6.106811 7.445582 8.456917 8.301541 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321367 3.651434 4.732409 5.437929 5.220943 47 H 4.003989 4.723035 5.635119 5.956181 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461388 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027109 4.973617 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850980 8.752864 8.539054 5.212960 5.205185 37 H 9.141994 8.404780 9.278326 5.630747 6.814901 38 H 11.035605 9.150771 10.906206 7.019719 8.938899 39 H 9.429010 7.387243 9.488379 5.010032 8.078561 40 H 7.113647 6.460537 7.566558 2.739833 5.624309 41 H 3.368901 5.262048 4.237069 3.170741 4.520414 42 H 3.389606 7.959815 4.838312 6.929723 6.060564 43 H 2.135761 7.983202 4.096215 6.552580 4.572748 44 H 2.806689 5.154059 2.676416 3.641912 2.556704 45 H 4.104507 4.599347 3.786179 2.555166 3.024890 46 H 4.246021 7.406213 6.245697 2.639171 3.062188 47 H 4.424281 8.587439 6.821975 3.870535 2.512196 48 H 3.062408 7.870328 5.725514 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305430 0.000000 38 H 4.707906 2.456627 0.000000 39 H 6.301676 4.959124 4.305556 0.000000 40 H 4.763507 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801410 10.082423 7.315676 5.415789 42 H 11.087559 12.242233 13.914582 11.558318 9.475480 43 H 9.723632 11.167239 13.133726 11.531794 9.223277 44 H 6.023659 7.103550 9.054908 8.290279 6.096545 45 H 4.826174 5.525951 7.338602 6.660605 4.587217 46 H 5.803038 6.868186 8.444834 6.372277 4.036943 47 H 5.371090 6.958216 8.858615 7.544188 5.157701 48 H 6.700423 8.105699 9.917321 8.081530 5.697115 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490510 6.393071 6.056208 4.762102 4.404145 47 H 4.891495 6.870120 5.981905 4.903612 4.822736 48 H 3.550662 5.128923 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562246946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000019 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2413 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2582 2550. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000175 0.000000613 0.000000185 2 9 0.000000381 0.000001071 0.000000623 3 9 -0.000000296 0.000000448 -0.000000108 4 8 -0.000000160 -0.000000009 -0.000000015 5 7 0.000000665 -0.000000081 0.000000468 6 7 0.000000648 -0.000000531 0.000000167 7 7 0.000001016 -0.000000412 0.000000478 8 7 -0.000000273 0.000000136 -0.000000374 9 7 -0.000000445 -0.000002070 -0.000001129 10 6 0.000000881 -0.000000739 0.000000409 11 6 0.000000746 -0.000000187 0.000000505 12 6 0.000000447 0.000000207 0.000000391 13 6 -0.000000023 0.000000366 0.000000040 14 6 -0.000000194 0.000000639 0.000000248 15 6 -0.000000578 0.000000829 -0.000000063 16 6 -0.000000236 0.000000423 -0.000000031 17 6 -0.000000170 0.000000194 0.000000060 18 6 -0.000000104 -0.000000171 0.000000026 19 6 -0.000000422 -0.000001702 -0.000000998 20 6 -0.000000177 -0.000000547 -0.000000324 21 6 -0.000000069 -0.000000738 -0.000000294 22 6 -0.000000179 -0.000001120 -0.000000562 23 6 -0.000000310 -0.000001343 -0.000000749 24 6 -0.000000427 -0.000001136 -0.000000736 25 6 -0.000000374 -0.000000738 -0.000000581 26 6 0.000000046 0.000000578 0.000000136 27 6 -0.000000308 0.000000446 0.000000177 28 6 -0.000000149 0.000000567 0.000000190 29 6 -0.000000032 0.000000998 0.000000281 30 6 0.000000030 0.000001155 0.000000638 31 6 0.000000241 0.000000824 0.000000580 32 1 0.000000940 -0.000001052 0.000000233 33 1 0.000000879 0.000000227 0.000000691 34 1 -0.000000074 -0.000000141 -0.000000181 35 1 0.000000028 0.000000853 0.000000359 36 1 -0.000000040 0.000000153 0.000000098 37 1 0.000000045 -0.000000587 -0.000000184 38 1 -0.000000070 -0.000001278 -0.000000548 39 1 -0.000000586 -0.000001278 -0.000000941 40 1 -0.000000466 -0.000000573 -0.000000597 41 1 -0.000000288 0.000000143 -0.000000163 42 1 -0.000000062 0.000001144 0.000000361 43 1 0.000000231 0.000001429 0.000000708 44 1 0.000000624 0.000000426 0.000000630 45 1 0.000000500 0.000000052 0.000000308 46 1 -0.000000725 0.000000541 -0.000000295 47 1 -0.000000689 0.000000997 -0.000000109 48 1 -0.000000597 0.000000972 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000052 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -2.68D-11 DEPred=-5.84D-12 R= 4.60D+00 Trust test= 4.60D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-5.31490266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 -0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 -0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 -0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 -3.13400 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0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.268411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976750 6.695600 2 9 0 -1.994331 10.815305 2.800162 3 9 0 2.387425 9.359489 -0.035679 4 8 0 1.081005 8.426309 4.480075 5 7 0 1.111727 11.204390 5.090343 6 7 0 2.122924 10.931871 5.939929 7 7 0 2.690459 12.624064 4.552349 8 7 0 -0.489790 7.380855 6.490494 9 7 0 3.765627 4.212197 11.970148 10 6 0 3.042708 11.807985 5.577977 11 6 0 1.467086 12.210262 4.272038 12 6 0 -0.110321 10.433979 5.116346 13 6 0 -0.055214 9.193693 4.184461 14 6 0 -1.352951 8.342998 4.379188 15 6 0 -1.366357 7.119125 3.456262 16 6 0 -1.476127 7.894304 5.808612 17 6 0 -2.183976 7.277371 8.050632 18 6 0 -0.864731 7.031735 7.769228 19 6 0 2.980447 4.692245 11.259922 20 6 0 0.122831 6.437036 8.679357 21 6 0 -0.115432 6.360050 10.059234 22 6 0 0.815434 5.786377 10.908630 23 6 0 2.015159 5.281932 10.387160 24 6 0 2.268678 5.360015 9.011462 25 6 0 1.328019 5.933052 8.170802 26 6 0 0.069224 9.646552 2.735065 27 6 0 1.185621 9.289121 1.978590 28 6 0 1.300295 9.719481 0.666061 29 6 0 0.336644 10.505354 0.054531 30 6 0 -0.781843 10.868902 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000355 11.863010 6.078381 33 1 0 0.811875 12.606928 3.508975 34 1 0 0.897431 7.979332 5.329612 35 1 0 -2.211485 8.977561 4.142633 36 1 0 -2.733968 7.070046 8.957438 37 1 0 -1.029335 6.766646 10.479625 38 1 0 0.623686 5.733796 11.974867 39 1 0 3.197049 4.969404 8.608664 40 1 0 1.518862 5.987180 7.104870 41 1 0 1.958413 8.674980 2.423758 42 1 0 0.460281 10.822962 -0.974651 43 1 0 -1.568520 11.481843 0.371003 44 1 0 -0.941626 11.084359 4.839492 45 1 0 -0.251107 10.109712 6.148895 46 1 0 -0.485597 6.498872 3.638248 47 1 0 -2.260933 6.517511 3.635837 48 1 0 -1.365847 7.427492 2.407929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916611 0.000000 3 F 8.710064 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441522 3.878648 5.595280 2.844486 0.000000 6 N 5.931753 5.179143 6.184678 3.081332 1.348549 7 N 7.626903 5.318743 5.639085 4.496299 2.190275 8 N 2.553696 5.260954 7.401641 2.757201 4.375466 9 N 9.342771 12.683327 13.135218 9.003729 10.161972 10 C 7.212075 5.837245 6.159355 4.060714 2.081057 11 C 6.590543 4.011700 5.246938 3.809283 1.344500 12 C 4.083917 3.009919 5.825515 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874923 2.437470 3.842908 15 C 3.712533 3.806122 5.594977 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930353 4.262578 17 C 1.713029 6.334065 9.519525 4.972830 5.920004 18 C 2.540625 6.346890 8.769922 4.068077 5.337964 19 C 8.183119 11.567532 12.236235 7.969783 9.163179 20 C 3.979654 7.629977 9.466835 4.744394 6.048686 21 C 4.695207 8.722023 10.824426 6.068600 7.047229 22 C 6.069208 9.946464 11.619646 6.954574 7.955823 23 C 6.759194 10.210620 11.198242 6.756731 7.996747 24 C 6.292591 9.301273 9.892455 5.598768 7.132351 25 C 4.977818 7.982366 8.955956 4.460809 6.109256 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418413 3.621644 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033247 4.670629 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352645 4.066185 3.684650 3.674675 32 H 7.999576 6.912356 6.800801 4.784151 3.123167 33 H 6.771569 3.403986 5.058932 4.300353 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241014 35 H 2.843642 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036576 6.843727 37 H 4.419058 8.734816 11.356439 6.572870 7.302197 38 H 6.765841 10.809761 12.669240 7.976884 8.806943 39 H 7.118194 9.739799 9.728978 5.785593 7.456689 40 H 4.922038 7.360966 7.944452 3.609795 5.607438 41 H 6.555247 4.510749 2.588713 2.249471 3.771666 42 H 8.869206 4.502709 2.595632 5.990265 6.111793 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146613 2.310724 6.150207 3.359381 2.072098 45 H 3.494415 3.840665 6.765622 2.719068 2.043568 46 H 4.204343 4.648683 5.471300 2.622581 5.177057 47 H 3.462159 4.386395 6.569939 3.940152 5.954600 48 H 4.608852 3.467869 4.877590 3.358349 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442872 6.431301 0.000000 9 N 9.176929 11.266731 7.627292 0.000000 10 C 1.320828 1.357194 5.736785 9.953816 0.000000 11 C 2.201424 1.321532 5.663399 11.336368 2.085638 12 C 2.431783 3.599852 3.369547 10.035345 3.470243 13 C 3.293511 4.409252 2.965304 10.001552 4.286435 14 C 4.606504 5.891237 2.475556 10.044204 5.724076 15 C 5.734171 6.925570 3.169138 10.357304 6.776941 16 C 4.711393 6.427229 1.304398 8.888106 5.982471 17 C 6.029911 8.036494 2.305430 7.756008 7.345659 18 C 5.242469 7.366263 1.377543 6.858406 6.548452 19 C 8.244428 10.391793 6.482176 1.162487 9.106159 20 C 5.631019 7.867924 2.461142 5.389729 6.855022 21 C 6.548317 8.799811 3.730696 4.829853 7.728875 22 C 7.271425 9.522184 4.875028 3.508347 8.344841 23 C 7.191056 9.402550 5.085691 2.591201 8.171503 24 C 6.364050 8.533932 4.248320 3.508870 7.346037 25 C 5.531442 7.727812 2.867751 4.830974 6.646633 26 C 4.017572 4.363367 4.421439 11.335006 4.647101 27 C 4.389689 4.473322 5.177428 11.500558 4.769594 28 C 5.473599 5.047017 6.526683 12.813681 5.614691 29 C 6.165276 5.500886 7.201882 13.904808 6.287136 30 C 5.906981 5.407485 6.683473 13.777981 6.194174 31 C 4.901909 4.858142 5.358667 12.559364 5.423566 32 H 2.100222 2.150303 6.357747 9.659345 1.081906 33 H 3.230202 2.148954 6.155942 12.279560 3.145742 34 H 3.254506 5.039109 1.905309 8.155647 4.395734 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899888 8.926160 3.349440 7.712876 8.199927 37 H 6.920598 9.125723 4.072043 5.633696 8.125441 38 H 8.104824 10.336397 5.833607 3.491000 9.147001 39 H 6.620189 8.677796 4.888203 3.492309 7.481649 40 H 5.115853 7.206680 2.520808 5.645303 6.207679 41 H 4.181397 4.545553 4.920040 10.691867 4.576080 42 H 7.112500 6.226186 8.275211 14.906218 7.111689 43 H 6.703892 6.076777 7.445128 14.691529 6.962927 44 H 3.259706 3.955400 4.079939 10.964993 4.116298 45 H 2.521039 4.186136 2.760493 9.208790 3.749572 46 H 5.635033 6.959949 2.985501 9.629245 6.663194 47 H 6.634276 7.914939 3.468628 10.540144 7.738839 48 H 6.076778 6.932281 4.175762 11.318400 6.976624 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380053 1.552339 0.000000 14 C 4.787465 2.541600 1.563881 0.000000 15 C 5.883330 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965571 2.518983 1.503247 2.479214 17 C 7.207041 4.782704 4.811569 3.912245 4.669238 18 C 6.669697 4.379747 4.263793 3.667443 4.342918 19 C 10.375035 8.959011 8.918543 8.913519 9.256433 20 C 7.386584 5.359567 5.275884 4.929714 5.473906 21 C 8.379796 6.405394 6.522738 6.142187 6.763153 22 C 9.259336 7.483835 7.588299 7.339742 7.878719 23 C 9.257260 7.670902 7.619829 7.537242 7.927627 24 C 8.368427 6.824711 6.587678 6.593356 6.867911 25 C 7.390742 5.626443 5.332544 5.231804 5.558176 26 C 3.299836 2.514513 1.523586 2.534754 2.994813 27 C 3.724539 3.582691 2.532715 3.619719 3.661283 28 C 4.385758 4.722857 3.806967 4.766732 4.653827 29 C 4.687428 5.082012 4.350900 5.121834 5.092989 30 C 4.351269 4.392920 3.848364 4.420313 4.634081 31 C 3.660247 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855835 3.585847 4.860539 5.904528 34 H 4.398152 2.662018 1.921868 2.469773 3.061721 35 H 4.898876 2.735719 2.167480 1.093485 2.153864 36 H 8.125494 5.740519 5.870852 4.948533 5.668836 37 H 8.625498 6.561912 6.816785 6.309116 7.040274 38 H 10.098985 8.346843 8.551152 8.270995 8.856976 39 H 8.615633 7.279874 6.927872 7.069095 7.210633 40 H 6.837717 5.136389 4.613917 4.607226 4.787288 41 H 4.019423 3.824103 2.724671 3.859929 3.813246 42 H 5.519602 6.130019 5.434767 6.172651 6.057062 43 H 4.996356 5.073721 4.697679 5.095524 5.347243 44 H 2.718742 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069155 4.220269 2.783099 2.168432 1.092506 47 H 6.834493 4.706991 3.511144 2.170117 1.092910 48 H 5.863046 4.236843 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227520 1.371107 0.000000 19 C 7.735051 6.607093 5.695924 0.000000 20 C 3.594645 2.534328 1.468769 4.227242 0.000000 21 C 4.719450 3.025696 2.501347 3.715869 1.402411 22 C 5.975348 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203256 4.267217 1.428714 2.798528 24 C 5.541158 4.942223 3.762452 2.451143 2.423824 25 C 4.158087 3.762411 2.485260 3.716555 1.401822 26 C 3.860722 6.240608 5.749116 10.280737 6.755625 27 C 4.868212 7.229870 6.544556 10.511698 7.359632 28 C 6.122550 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538583 30 C 5.869204 8.214728 7.958902 12.719309 9.088072 31 C 4.527935 6.853059 6.606902 11.479756 7.760383 32 H 6.768697 7.947566 7.061816 8.905529 7.158314 33 H 5.721198 7.616163 7.214121 11.288139 8.079307 34 H 2.422901 4.170344 3.155135 7.093128 3.768219 35 H 2.118887 4.261908 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603779 2.939274 37 H 4.825930 2.737525 2.728300 4.581523 2.162659 38 H 6.862922 5.066083 4.646227 2.674004 3.406726 39 H 6.183357 5.881628 4.632054 2.674491 3.407310 40 H 3.779864 4.033618 2.685886 4.591028 2.151809 41 H 4.884952 7.125616 6.264538 9.746000 6.892769 42 H 7.638021 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776849 8.662131 13.614708 9.866078 44 H 3.376586 5.133031 5.001302 9.872369 6.121702 45 H 2.554310 3.921064 3.532132 8.118773 4.475669 46 H 2.763849 4.791627 4.182425 8.565470 5.078070 47 H 2.689318 4.480372 4.393032 9.430288 5.579060 48 H 3.434345 5.703681 5.399191 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789600 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029860 9.070002 9.021703 7.912342 6.702379 27 C 8.693043 9.599576 9.351457 8.128479 7.044641 28 C 10.075800 10.982468 10.709931 9.465116 8.405888 29 C 10.838912 11.845229 11.698922 10.508753 9.368171 30 C 10.323020 11.429370 11.445986 10.350488 9.120779 31 C 8.969698 10.099967 10.178106 9.135042 7.873452 32 H 7.941628 8.390500 8.112778 7.341022 6.832569 33 H 9.098861 10.063539 10.119925 9.215063 8.157184 34 H 5.100714 5.995099 5.839869 4.721987 3.527751 35 H 6.800806 8.069982 8.397399 7.540822 6.166301 36 H 2.928273 4.248907 5.272159 5.287115 4.290837 37 H 1.085021 2.132639 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243799 9.035678 8.656313 7.381267 6.398756 42 H 11.916192 12.911455 12.736224 11.525473 10.406896 43 H 11.054684 12.213237 12.312800 11.263143 10.000794 44 H 7.088539 8.245623 8.554960 7.776856 6.541014 45 H 5.419329 6.517961 6.812217 6.091241 4.901656 46 H 6.433145 7.420161 7.299489 6.144466 4.914611 47 H 6.774068 7.930455 8.086531 7.124221 5.812751 48 H 7.825947 8.928223 8.927640 7.816066 6.534598 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616426 5.599635 6.417027 7.180026 7.193869 33 H 3.148697 3.672820 4.081429 4.071320 3.593890 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039861 4.996959 5.053682 4.100610 36 H 7.294806 8.306130 9.593837 10.024558 9.210675 37 H 8.335401 9.139831 10.509636 11.159141 10.518792 38 H 10.049429 10.624578 12.009686 12.843075 12.381108 39 H 8.133767 8.164783 9.447002 10.583093 10.566900 40 H 5.881127 6.106768 7.445542 8.456880 8.301505 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051485 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321363 3.651428 4.732402 5.437923 5.220939 47 H 4.003988 4.723031 5.635115 5.956177 5.402026 48 H 2.662832 3.187473 3.923727 4.232044 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461402 0.000000 33 H 3.094381 4.161931 0.000000 34 H 4.431121 5.027101 4.973599 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850983 8.752861 8.539075 5.212963 5.205184 37 H 9.142031 8.404859 9.278411 5.630779 6.814917 38 H 11.035631 9.150830 10.906267 7.019742 8.938908 39 H 9.428978 7.387113 9.488291 5.009999 8.078552 40 H 7.113610 6.460407 7.566463 2.739779 5.624297 41 H 3.368901 5.262065 4.237035 3.170740 4.520413 42 H 3.389606 7.959842 4.838291 6.929723 6.060564 43 H 2.135761 7.983221 4.096213 6.552580 4.572749 44 H 2.806687 5.154058 2.676426 3.641914 2.556707 45 H 4.104505 4.599342 3.786185 2.555168 3.024886 46 H 4.246017 7.406213 6.245678 2.639174 3.062187 47 H 4.424280 8.587439 6.821967 3.870537 2.512197 48 H 3.062405 7.870334 5.725499 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305402 0.000000 38 H 4.707895 2.456625 0.000000 39 H 6.301691 4.959123 4.305556 0.000000 40 H 4.763525 4.299983 4.958065 2.472565 0.000000 41 H 8.202635 8.801441 10.082446 7.315639 5.415744 42 H 11.087560 12.242267 13.914608 11.558285 9.475444 43 H 9.723636 11.167276 13.133753 11.531764 9.223243 44 H 6.023676 7.103621 9.054959 8.290233 6.096488 45 H 4.826187 5.526025 7.338654 6.660556 4.587151 46 H 5.803033 6.868173 8.444825 6.372299 4.036973 47 H 5.371080 6.958185 8.858592 7.544217 5.157741 48 H 6.700417 8.105692 9.917316 8.081543 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986479 4.529723 0.000000 45 H 4.562574 7.194422 6.082956 1.772368 0.000000 46 H 3.490504 6.393064 6.056204 4.762104 4.404146 47 H 4.891491 6.870117 5.981903 4.903616 4.822735 48 H 3.550659 5.128919 4.541796 4.411932 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564137255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000038 -0.000008 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 975. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3610 3364. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 975. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3101 756. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000194 0.000000648 0.000000236 2 9 0.000000248 0.000001106 0.000000667 3 9 -0.000000378 0.000000480 -0.000000045 4 8 -0.000000155 -0.000000008 -0.000000197 5 7 0.000000723 -0.000000200 0.000000301 6 7 0.000000666 -0.000000489 0.000000347 7 7 0.000000933 -0.000000434 0.000000463 8 7 -0.000000273 0.000000048 -0.000000080 9 7 -0.000000469 -0.000002043 -0.000001159 10 6 0.000000831 -0.000000819 0.000000273 11 6 0.000000854 0.000000042 0.000000666 12 6 0.000000459 0.000000101 0.000000418 13 6 0.000000097 0.000000316 0.000000193 14 6 -0.000000142 0.000000662 0.000000124 15 6 -0.000000534 0.000000756 -0.000000099 16 6 0.000000174 0.000000331 0.000000170 17 6 -0.000000024 0.000000189 0.000000035 18 6 -0.000000168 -0.000000098 -0.000000238 19 6 -0.000000370 -0.000001780 -0.000000936 20 6 -0.000000215 -0.000000532 -0.000000293 21 6 -0.000000102 -0.000000703 -0.000000396 22 6 -0.000000080 -0.000001115 -0.000000568 23 6 -0.000000379 -0.000001294 -0.000000734 24 6 -0.000000484 -0.000001148 -0.000000796 25 6 -0.000000371 -0.000000775 -0.000000569 26 6 0.000000009 0.000000557 0.000000287 27 6 -0.000000135 0.000000419 0.000000005 28 6 -0.000000178 0.000000603 0.000000142 29 6 -0.000000064 0.000000990 0.000000372 30 6 0.000000162 0.000001136 0.000000457 31 6 0.000000194 0.000000922 0.000000468 32 1 0.000000917 -0.000001053 0.000000212 33 1 0.000000834 0.000000229 0.000000684 34 1 -0.000000217 -0.000000094 -0.000000128 35 1 -0.000000049 0.000000908 0.000000337 36 1 0.000000023 0.000000158 0.000000046 37 1 0.000000069 -0.000000525 -0.000000184 38 1 -0.000000036 -0.000001241 -0.000000529 39 1 -0.000000600 -0.000001330 -0.000000930 40 1 -0.000000520 -0.000000616 -0.000000580 41 1 -0.000000252 0.000000127 -0.000000146 42 1 -0.000000066 0.000001124 0.000000424 43 1 0.000000243 0.000001408 0.000000742 44 1 0.000000604 0.000000460 0.000000550 45 1 0.000000470 0.000000028 0.000000378 46 1 -0.000000727 0.000000548 -0.000000283 47 1 -0.000000730 0.000000999 -0.000000088 48 1 -0.000000600 0.000001006 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000040 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= -1.14D-11 DEPred=-2.27D-11 R= 5.01D-01 Trust test= 5.01D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-3.29426801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91704 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.385974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976749 6.695597 2 9 0 -1.994332 10.815297 2.800160 3 9 0 2.387437 9.359505 -0.035673 4 8 0 1.081008 8.426308 4.480075 5 7 0 1.111718 11.204394 5.090344 6 7 0 2.122925 10.931873 5.939919 7 7 0 2.690433 12.624088 4.552355 8 7 0 -0.489788 7.380848 6.490491 9 7 0 3.765619 4.212183 11.970149 10 6 0 3.042698 11.807999 5.577969 11 6 0 1.467061 12.210281 4.272050 12 6 0 -0.110324 10.433974 5.116348 13 6 0 -0.055211 9.193690 4.184461 14 6 0 -1.352947 8.342991 4.379185 15 6 0 -1.366347 7.119118 3.456259 16 6 0 -1.476124 7.894298 5.808609 17 6 0 -2.183972 7.277373 8.050631 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980440 4.692234 11.259922 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115410 6.360093 10.059239 22 6 0 0.815454 5.786418 10.908635 23 6 0 2.015155 5.281925 10.387160 24 6 0 2.268654 5.359963 9.011456 25 6 0 1.327998 5.933003 8.170795 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978593 28 6 0 1.300304 9.719491 0.666066 29 6 0 0.336651 10.505361 0.054534 30 6 0 -0.781839 10.868902 0.796898 31 6 0 -0.894626 10.438574 2.108513 32 1 0 4.000349 11.863026 6.078366 33 1 0 0.811839 12.606951 3.508998 34 1 0 0.897434 7.979330 5.329612 35 1 0 -2.211482 8.977551 4.142628 36 1 0 -2.733963 7.070048 8.957438 37 1 0 -1.029295 6.766730 10.479633 38 1 0 0.623722 5.733873 11.974877 39 1 0 3.197008 4.969314 8.608653 40 1 0 1.518825 5.987097 7.104858 41 1 0 1.958422 8.674989 2.423762 42 1 0 0.460289 10.822971 -0.974646 43 1 0 -1.568517 11.481841 0.371004 44 1 0 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6.334060 9.519526 4.972829 5.919998 18 C 2.540625 6.346887 8.769923 4.068076 5.337963 19 C 8.183118 11.567533 12.236238 7.969785 9.163189 20 C 3.979654 7.629975 9.466837 4.744394 6.048688 21 C 4.695208 8.722007 10.824415 6.068586 7.047198 22 C 6.069209 9.946451 11.619637 6.954562 7.955800 23 C 6.759192 10.210620 11.198245 6.756732 7.996755 24 C 6.292589 9.301286 9.892471 5.598785 7.132390 25 C 4.977815 7.982380 8.955972 4.460828 6.109297 26 C 5.260946 2.372442 3.624015 2.357488 3.010148 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033246 4.670625 29 C 7.835509 3.614969 2.350925 4.945901 5.142835 30 C 6.922659 2.342237 3.607737 4.796067 4.704444 31 C 5.602348 1.352646 4.066185 3.684650 3.674671 32 H 7.999577 6.912349 6.800777 4.784152 3.123166 33 H 6.771552 3.403979 5.058963 4.300374 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241019 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244723 10.599358 6.036574 6.843720 37 H 4.419060 8.734786 11.356416 6.572844 7.302139 38 H 6.765843 10.809741 12.669223 7.976865 8.806902 39 H 7.118191 9.739822 9.729006 5.785623 7.456753 40 H 4.922034 7.360993 7.944483 3.609837 5.607512 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111788 43 H 7.364436 2.554682 4.507690 5.765478 5.434410 44 H 4.146598 2.310726 6.150208 3.359381 2.072097 45 H 3.494407 3.840668 6.765620 2.719067 2.043569 46 H 4.204348 4.648685 5.471307 2.622580 5.177060 47 H 3.462167 4.386394 6.569943 3.940151 5.954600 48 H 4.608856 3.467870 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442879 6.431310 0.000000 9 N 9.176946 11.266758 7.627291 0.000000 10 C 1.320828 1.357194 5.736794 9.953843 0.000000 11 C 2.201424 1.321532 5.663405 11.336386 2.085638 12 C 2.431784 3.599852 3.369546 10.035347 3.470243 13 C 3.293507 4.409257 2.965304 10.001554 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724076 15 C 5.734168 6.925576 3.169137 10.357300 6.776942 16 C 4.711397 6.427231 1.304397 8.888105 5.982474 17 C 6.029912 8.036488 2.305430 7.756006 7.345660 18 C 5.242474 7.366266 1.377543 6.858406 6.548458 19 C 8.244444 10.391818 6.482176 1.162487 9.106183 20 C 5.631027 7.867932 2.461142 5.389728 6.855033 21 C 6.548291 8.799782 3.730692 4.829853 7.728848 22 C 7.271405 9.522163 4.875024 3.508347 8.344822 23 C 7.191070 9.402570 5.085690 2.591201 8.171524 24 C 6.364099 8.533991 4.248322 3.508869 7.346097 25 C 5.531493 7.727869 2.867755 4.830973 6.646692 26 C 4.017561 4.363368 4.421440 11.335008 4.647093 27 C 4.389674 4.473326 5.177429 11.500561 4.769583 28 C 5.473582 5.047018 6.526684 12.813684 5.614676 29 C 6.165261 5.500881 7.201883 13.904811 6.287121 30 C 5.906969 5.407478 6.683474 13.777983 6.194161 31 C 4.901900 4.858136 5.358667 12.559366 5.423556 32 H 2.100222 2.150303 6.357758 9.659378 1.081906 33 H 3.230202 2.148954 6.155946 12.279576 3.145742 34 H 3.254507 5.039123 1.905310 8.155649 4.395742 35 H 5.082982 6.123225 3.320565 10.940957 6.138244 36 H 6.899890 8.926153 3.349440 7.712871 8.199927 37 H 6.920543 9.125659 4.072034 5.633697 8.125382 38 H 8.104784 10.336353 5.833603 3.491000 9.146960 39 H 6.620265 8.677889 4.888208 3.492308 7.481743 40 H 5.115939 7.206774 2.520816 5.645304 6.207776 41 H 4.181381 4.545562 4.920042 10.691870 4.576071 42 H 7.112484 6.226180 8.275212 14.906221 7.111672 43 H 6.703881 6.076766 7.445128 14.691531 6.962914 44 H 3.259708 3.955396 4.079934 10.964994 4.116297 45 H 2.521043 4.186136 2.760491 9.208790 3.749575 46 H 5.635030 6.959959 2.985499 9.629240 6.663197 47 H 6.634275 7.914944 3.468627 10.540140 7.738840 48 H 6.076772 6.932285 4.175761 11.318396 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207031 4.782695 4.811566 3.912246 4.669242 18 C 6.669695 4.379741 4.263791 3.667442 4.342919 19 C 10.375051 8.959012 8.918545 8.913519 9.256430 20 C 7.386587 5.359563 5.275882 4.929713 5.473906 21 C 8.379765 6.405365 6.522722 6.142181 6.763158 22 C 9.259312 7.483811 7.588286 7.339738 7.878722 23 C 9.257272 7.670901 7.619829 7.537241 7.927625 24 C 8.368475 6.824734 6.587693 6.593359 6.867902 25 C 7.390789 5.626469 5.332561 5.231808 5.558167 26 C 3.299842 2.514513 1.523586 2.534754 2.994815 27 C 3.724551 3.582690 2.532715 3.619721 3.661286 28 C 4.385768 4.722856 3.806966 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121834 5.092993 30 C 4.351268 4.392920 3.848365 4.420314 4.634084 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585858 4.860543 5.904540 34 H 4.398165 2.662017 1.921867 2.469772 3.061719 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125482 5.740510 5.870850 4.948534 5.668840 37 H 8.625435 6.561860 6.816756 6.309106 7.040282 38 H 10.098941 8.346807 8.551132 8.270989 8.856983 39 H 8.615709 7.279915 6.927898 7.069101 7.210620 40 H 6.837799 5.136440 4.613952 4.607234 4.787272 41 H 4.019439 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434766 6.172652 6.057066 43 H 4.996351 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732619 4.175844 46 H 6.069167 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280739 6.755625 27 C 4.868213 7.229869 6.544556 10.511700 7.359633 28 C 6.122551 8.522672 7.897233 11.845926 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869204 8.214725 7.958901 12.719310 9.088071 31 C 4.527934 6.853056 6.606900 11.479758 7.760381 32 H 6.768702 7.947570 7.061825 8.905560 7.158329 33 H 5.721196 7.616149 7.214116 11.288153 8.079307 34 H 2.422900 4.170343 3.155134 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407309 40 H 3.779867 4.033610 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746003 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776846 8.662129 13.614710 9.866077 44 H 3.376579 5.133017 5.001292 9.872369 6.121695 45 H 2.554308 3.921054 3.532125 8.118772 4.475664 46 H 2.763849 4.791630 4.182425 8.565466 5.078069 47 H 2.689320 4.480379 4.393034 9.430285 5.579061 48 H 3.434345 5.703684 5.399192 10.233746 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029845 9.069990 9.021704 7.912357 6.702395 27 C 8.693030 9.599566 9.351459 8.128496 7.044658 28 C 10.075788 10.982458 10.709934 9.465132 8.405904 29 C 10.838898 11.845218 11.698924 10.508768 9.368186 30 C 10.323006 11.429358 11.445987 10.350502 9.120794 31 C 8.969683 10.099954 10.178106 9.135056 7.873467 32 H 7.941605 8.390484 8.112804 7.341090 6.832634 33 H 9.098828 10.063514 10.119935 9.215106 8.157226 34 H 5.100701 5.995089 5.839871 4.722002 3.527770 35 H 6.800800 8.069977 8.397398 7.540826 6.166305 36 H 2.928280 4.248910 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243787 9.035668 8.656316 7.381284 6.398774 42 H 11.916179 12.911444 12.736226 11.525488 10.406911 43 H 11.054670 12.213224 12.312801 11.263157 10.000807 44 H 7.088508 8.245598 8.554957 7.776875 6.541035 45 H 5.419296 6.517934 6.812215 6.091263 4.901681 46 H 6.433151 7.420164 7.299485 6.144455 4.914599 47 H 6.774082 7.930465 8.086529 7.124206 5.812736 48 H 7.825949 8.928225 8.927637 7.816059 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616415 5.599619 6.417006 7.180006 7.193852 33 H 3.148714 3.672847 4.081456 4.071340 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335373 9.139806 10.509611 11.159115 10.518765 38 H 10.049409 10.624559 12.009668 12.843056 12.381088 39 H 8.133794 8.164811 9.447030 10.583120 10.566925 40 H 5.881159 6.106801 7.445573 8.456909 8.301533 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651433 4.732408 5.437928 5.220942 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923730 4.232047 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461390 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027107 4.973614 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850981 8.752865 8.539058 5.212961 5.205185 37 H 9.142003 8.404802 9.278346 5.630755 6.814905 38 H 11.035611 9.150790 10.906222 7.019725 8.938901 39 H 9.429003 7.387217 9.488362 5.010025 8.078559 40 H 7.113638 6.460510 7.566538 2.739821 5.624306 41 H 3.368901 5.262050 4.237064 3.170741 4.520414 42 H 3.389606 7.959819 4.838310 6.929723 6.060564 43 H 2.135761 7.983204 4.096215 6.552579 4.572748 44 H 2.806689 5.154059 2.676417 3.641912 2.556704 45 H 4.104506 4.599346 3.786180 2.555166 3.024890 46 H 4.246020 7.406213 6.245695 2.639172 3.062187 47 H 4.424281 8.587439 6.821974 3.870536 2.512196 48 H 3.062407 7.870329 5.725512 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305423 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301679 4.959124 4.305556 0.000000 40 H 4.763511 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801418 10.082429 7.315669 5.415780 42 H 11.087559 12.242241 13.914589 11.558312 9.475472 43 H 9.723633 11.167248 13.133732 11.531788 9.223269 44 H 6.023662 7.103567 9.054921 8.290269 6.096532 45 H 4.826178 5.525969 7.338615 6.660595 4.587201 46 H 5.803037 6.868183 8.444832 6.372282 4.036950 47 H 5.371087 6.958208 8.858609 7.544194 5.157710 48 H 6.700422 8.105697 9.917319 8.081533 5.697118 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490510 6.393070 6.056208 4.762102 4.404145 47 H 4.891495 6.870120 5.981904 4.903613 4.822736 48 H 3.550662 5.128922 4.541798 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562025869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000028 0.000007 -0.000012 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2413 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1329 707. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000009 0.000000630 0.000000256 2 9 0.000000359 0.000001078 0.000000645 3 9 -0.000000319 0.000000450 -0.000000079 4 8 -0.000000092 -0.000000036 -0.000000024 5 7 0.000000602 -0.000000192 0.000000555 6 7 0.000000637 -0.000000535 0.000000114 7 7 0.000001111 -0.000000457 0.000000594 8 7 -0.000000218 0.000000025 -0.000000143 9 7 -0.000000505 -0.000002032 -0.000001185 10 6 0.000000874 -0.000000626 0.000000320 11 6 0.000000784 -0.000000187 0.000000482 12 6 0.000000464 0.000000270 0.000000392 13 6 -0.000000021 0.000000348 0.000000121 14 6 -0.000000181 0.000000642 0.000000134 15 6 -0.000000586 0.000000836 -0.000000065 16 6 -0.000000133 0.000000380 0.000000084 17 6 -0.000000073 0.000000156 0.000000054 18 6 -0.000000097 -0.000000082 -0.000000172 19 6 -0.000000106 -0.000001894 -0.000000709 20 6 -0.000000198 -0.000000547 -0.000000353 21 6 -0.000000118 -0.000000701 -0.000000402 22 6 -0.000000384 -0.000001039 -0.000000474 23 6 -0.000000374 -0.000001303 -0.000000840 24 6 -0.000000405 -0.000001109 -0.000000964 25 6 -0.000000487 -0.000000677 -0.000000602 26 6 -0.000000004 0.000000576 0.000000190 27 6 -0.000000179 0.000000404 0.000000085 28 6 -0.000000191 0.000000622 0.000000125 29 6 -0.000000036 0.000000978 0.000000339 30 6 0.000000099 0.000001133 0.000000598 31 6 0.000000140 0.000000912 0.000000479 32 1 0.000000921 -0.000001062 0.000000228 33 1 0.000000843 0.000000244 0.000000649 34 1 -0.000000107 -0.000000149 -0.000000166 35 1 -0.000000010 0.000000895 0.000000340 36 1 -0.000000032 0.000000167 0.000000043 37 1 0.000000078 -0.000000602 -0.000000172 38 1 -0.000000050 -0.000001290 -0.000000494 39 1 -0.000000543 -0.000001305 -0.000000929 40 1 -0.000000455 -0.000000588 -0.000000550 41 1 -0.000000278 0.000000129 -0.000000144 42 1 -0.000000067 0.000001136 0.000000390 43 1 0.000000243 0.000001417 0.000000725 44 1 0.000000587 0.000000434 0.000000616 45 1 0.000000489 0.000000023 0.000000318 46 1 -0.000000702 0.000000538 -0.000000279 47 1 -0.000000695 0.000001005 -0.000000099 48 1 -0.000000596 0.000000987 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000606 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 0.000000052 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= 6.14D-11 DEPred=-1.39D-11 R=-4.43D+00 Trust test=-4.43D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.19274805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85590 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 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2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 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0.00000 0.00000 0.00000 3.14150 D30 0.92798 -0.00000 0.00000 -0.00001 -0.00001 0.92798 D31 3.04409 -0.00000 0.00000 -0.00001 -0.00001 3.04408 D32 -1.12550 -0.00000 0.00000 -0.00001 -0.00001 -1.12551 D33 3.05624 -0.00000 0.00000 -0.00001 -0.00001 3.05624 D34 -1.11084 -0.00000 0.00000 -0.00001 -0.00001 -1.11084 D35 1.00276 -0.00000 0.00000 -0.00001 -0.00001 1.00275 D36 -1.13863 -0.00000 0.00000 -0.00001 -0.00001 -1.13864 D37 0.97748 0.00000 0.00000 -0.00001 -0.00001 0.97747 D38 3.09107 -0.00000 0.00000 -0.00001 -0.00001 3.09106 D39 -1.05447 0.00000 0.00000 -0.00000 -0.00000 -1.05447 D40 1.07383 -0.00000 0.00000 -0.00000 -0.00000 1.07383 D41 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13821 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03645 -0.00000 0.00000 -0.00000 -0.00000 -1.03646 D44 1.02793 0.00000 0.00000 -0.00000 -0.00000 1.02793 D45 1.01223 -0.00000 0.00000 -0.00000 -0.00000 1.01223 D46 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D47 -1.07826 0.00000 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0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 -0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.190085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964505 7.976747 6.695600 2 9 0 -1.994331 10.815307 2.800162 3 9 0 2.387421 9.359486 -0.035681 4 8 0 1.081004 8.426309 4.480074 5 7 0 1.111730 11.204388 5.090343 6 7 0 2.122924 10.931868 5.939933 7 7 0 2.690468 12.624055 4.552349 8 7 0 -0.489790 7.380858 6.490495 9 7 0 3.765630 4.212203 11.970150 10 6 0 3.042711 11.807978 5.577980 11 6 0 1.467094 12.210257 4.272036 12 6 0 -0.110320 10.433980 5.116345 13 6 0 -0.055215 9.193694 4.184461 14 6 0 -1.352953 8.343000 4.379189 15 6 0 -1.366361 7.119127 3.456262 16 6 0 -1.476128 7.894306 5.808613 17 6 0 -2.183977 7.277368 8.050631 18 6 0 -0.864732 7.031734 7.769228 19 6 0 2.980449 4.692250 11.259923 20 6 0 0.122831 6.437037 8.679357 21 6 0 -0.115437 6.360039 10.059232 22 6 0 0.815429 5.786367 10.908629 23 6 0 2.015160 5.281936 10.387161 24 6 0 2.268684 5.360030 9.011464 25 6 0 1.328025 5.933066 8.170804 26 6 0 0.069223 9.646552 2.735064 27 6 0 1.185618 9.289120 1.978589 28 6 0 1.300292 9.719479 0.666060 29 6 0 0.336641 10.505353 0.054530 30 6 0 -0.781845 10.868902 0.796896 31 6 0 -0.894629 10.438577 2.108513 32 1 0 4.000357 11.863002 6.078386 33 1 0 0.811886 12.606922 3.508971 34 1 0 0.897430 7.979333 5.329612 35 1 0 -2.211486 8.977564 4.142635 36 1 0 -2.733970 7.070040 8.957436 37 1 0 -1.029346 6.766625 10.479623 38 1 0 0.623676 5.733777 11.974864 39 1 0 3.197061 4.969429 8.608667 40 1 0 1.518873 5.987202 7.104873 41 1 0 1.958410 8.674978 2.423757 42 1 0 0.460278 10.822960 -0.974652 43 1 0 -1.568521 11.481844 0.371003 44 1 0 -0.941623 11.084362 4.839491 45 1 0 -0.251108 10.109714 6.148894 46 1 0 -0.485601 6.498874 3.638247 47 1 0 -2.260937 6.517514 3.635838 48 1 0 -1.365852 7.427495 2.407929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916614 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634307 4.241120 4.792660 0.000000 5 N 5.441526 3.878650 5.595282 2.844485 0.000000 6 N 5.931755 5.179145 6.184683 3.081333 1.348549 7 N 7.626908 5.318748 5.639084 4.496295 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375463 9 N 9.342772 12.683327 13.135218 9.003729 10.161967 10 C 7.212077 5.837248 6.159359 4.060712 2.081057 11 C 6.590549 4.011704 5.246935 3.809279 1.344500 12 C 4.083921 3.009919 5.825515 2.419677 1.444856 13 C 4.031222 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874923 2.437470 3.842908 15 C 3.712530 3.806121 5.594976 2.957450 5.049803 16 C 1.734592 4.225111 7.157481 2.930353 4.262577 17 C 1.713029 6.334067 9.519525 4.972831 5.920007 18 C 2.540625 6.346891 8.769922 4.068078 5.337964 19 C 8.183120 11.567533 12.236235 7.969783 9.163175 20 C 3.979654 7.629978 9.466835 4.744395 6.048684 21 C 4.695206 8.722027 10.824429 6.068604 7.047235 22 C 6.069208 9.946467 11.619649 6.954577 7.955827 23 C 6.759194 10.210620 11.198242 6.756731 7.996744 24 C 6.292592 9.301270 9.892451 5.598764 7.132339 25 C 4.977818 7.982363 8.955952 4.460804 6.109244 26 C 5.260950 2.372442 3.624015 2.357488 3.010151 27 C 6.418414 3.621645 2.346607 2.648172 3.654685 28 C 7.588212 4.075509 1.343088 4.033247 4.670631 29 C 7.835511 3.614970 2.350925 4.945901 5.142843 30 C 6.922664 2.342237 3.607737 4.796067 4.704451 31 C 5.602353 1.352645 4.066185 3.684650 3.674677 32 H 7.999577 6.912359 6.800807 4.784149 3.123167 33 H 6.771577 3.403990 5.058924 4.300348 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241011 35 H 2.843642 2.286195 6.225282 3.355329 4.111041 36 H 2.447686 7.244730 10.599357 6.036577 6.843731 37 H 4.419057 8.734823 11.356445 6.572877 7.302211 38 H 6.765840 10.809767 12.669245 7.976889 8.806952 39 H 7.118195 9.739793 9.728971 5.785586 7.456670 40 H 4.922040 7.360960 7.944444 3.609785 5.607417 41 H 6.555247 4.510749 2.588713 2.249471 3.771666 42 H 8.869207 4.502709 2.595632 5.990265 6.111795 43 H 7.364442 2.554682 4.507690 5.765478 5.434418 44 H 4.146620 2.310724 6.150206 3.359381 2.072099 45 H 3.494418 3.840664 6.765623 2.719069 2.043568 46 H 4.204341 4.648682 5.471298 2.622581 5.177057 47 H 3.462154 4.386394 6.569938 3.940152 5.954599 48 H 4.608849 3.467867 4.877590 3.358350 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442868 6.431297 0.000000 9 N 9.176922 11.266721 7.627292 0.000000 10 C 1.320828 1.357194 5.736780 9.953805 0.000000 11 C 2.201424 1.321532 5.663396 11.336361 2.085638 12 C 2.431783 3.599852 3.369547 10.035344 3.470243 13 C 3.293512 4.409251 2.965303 10.001553 4.286435 14 C 4.606504 5.891236 2.475556 10.044205 5.724075 15 C 5.734172 6.925568 3.169139 10.357307 6.776941 16 C 4.711392 6.427228 1.304398 8.888106 5.982469 17 C 6.029911 8.036496 2.305430 7.756009 7.345660 18 C 5.242466 7.366261 1.377543 6.858407 6.548449 19 C 8.244421 10.391784 6.482177 1.162487 9.106149 20 C 5.631015 7.867919 2.461142 5.389729 6.855017 21 C 6.548322 8.799817 3.730697 4.829853 7.728879 22 C 7.271428 9.522187 4.875029 3.508348 8.344843 23 C 7.191049 9.402542 5.085691 2.591201 8.171494 24 C 6.364034 8.533913 4.248319 3.508870 7.346017 25 C 5.531427 7.727795 2.867750 4.830974 6.646615 26 C 4.017575 4.363367 4.421439 11.335006 4.647103 27 C 4.389693 4.473321 5.177427 11.500558 4.769597 28 C 5.473604 5.047018 6.526683 12.813681 5.614696 29 C 6.165281 5.500889 7.201882 13.904808 6.287142 30 C 5.906985 5.407489 6.683473 13.777981 6.194179 31 C 4.901912 4.858145 5.358667 12.559364 5.423570 32 H 2.100222 2.150303 6.357741 9.659332 1.081906 33 H 3.230202 2.148954 6.155940 12.279555 3.145742 34 H 3.254503 5.039104 1.905309 8.155647 4.395730 35 H 5.082981 6.123228 3.320565 10.940958 6.138245 36 H 6.899889 8.926164 3.349440 7.712877 8.199929 37 H 6.920611 9.125738 4.072044 5.633696 8.125454 38 H 8.104832 10.336406 5.833609 3.491000 9.147009 39 H 6.620166 8.677768 4.888202 3.492309 7.481621 40 H 5.115828 7.206653 2.520806 5.645304 6.207651 41 H 4.181401 4.545550 4.920040 10.691867 4.576082 42 H 7.112505 6.226189 8.275211 14.906218 7.111695 43 H 6.703896 6.076782 7.445128 14.691530 6.962933 44 H 3.259705 3.955401 4.079940 10.964994 4.116298 45 H 2.521038 4.186136 2.760492 9.208791 3.749572 46 H 5.635034 6.959946 2.985504 9.629249 6.663193 47 H 6.634276 7.914938 3.468629 10.540148 7.738838 48 H 6.076779 6.932280 4.175764 11.318404 6.976624 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380051 1.552339 0.000000 14 C 4.787465 2.541600 1.563881 0.000000 15 C 5.883328 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965572 2.518983 1.503247 2.479214 17 C 7.207045 4.782708 4.811571 3.912245 4.669236 18 C 6.669697 4.379749 4.263794 3.667443 4.342918 19 C 10.375029 8.959011 8.918544 8.913520 9.256436 20 C 7.386582 5.359568 5.275884 4.929714 5.473907 21 C 8.379803 6.405401 6.522742 6.142188 6.763153 22 C 9.259340 7.483840 7.588302 7.339743 7.878719 23 C 9.257254 7.670901 7.619829 7.537242 7.927630 24 C 8.368413 6.824704 6.587674 6.593356 6.867914 25 C 7.390728 5.626436 5.332540 5.231803 5.558180 26 C 3.299835 2.514513 1.523586 2.534754 2.994813 27 C 3.724536 3.582691 2.532715 3.619719 3.661282 28 C 4.385756 4.722857 3.806967 4.766732 4.653827 29 C 4.687428 5.082012 4.350900 5.121834 5.092988 30 C 4.351271 4.392920 3.848364 4.420313 4.634080 31 C 3.660248 3.108411 2.562013 3.123696 3.613545 32 H 3.130640 4.457050 5.211509 6.628394 7.627683 33 H 1.081162 2.855835 3.585844 4.860539 5.904526 34 H 4.398147 2.662017 1.921868 2.469773 3.061722 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125499 5.740524 5.870854 4.948533 5.668834 37 H 8.625513 6.561925 6.816793 6.309118 7.040272 38 H 10.098995 8.346852 8.551158 8.270997 8.856976 39 H 8.615610 7.279863 6.927865 7.069094 7.210638 40 H 6.837694 5.136375 4.613909 4.607225 4.787295 41 H 4.019419 3.824103 2.724671 3.859929 3.813246 42 H 5.519602 6.130019 5.434767 6.172651 6.057061 43 H 4.996359 5.073721 4.697679 5.095524 5.347242 44 H 2.718743 1.091196 2.188472 2.810006 4.220996 45 H 3.299560 1.091388 2.176342 2.732617 4.175843 46 H 6.069152 4.220269 2.783099 2.168432 1.092506 47 H 6.834492 4.706991 3.511144 2.170117 1.092910 48 H 5.863045 4.236842 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227520 1.371107 0.000000 19 C 7.735051 6.607093 5.695924 0.000000 20 C 3.594645 2.534328 1.468769 4.227243 0.000000 21 C 4.719451 3.025694 2.501347 3.715870 1.402411 22 C 5.975349 4.403143 3.772230 2.451084 2.423368 23 C 6.322710 5.203256 4.267218 1.428715 2.798528 24 C 5.541158 4.942224 3.762452 2.451144 2.423825 25 C 4.158086 3.762412 2.485260 3.716556 1.401822 26 C 3.860723 6.240609 5.749117 10.280737 6.755626 27 C 4.868212 7.229870 6.544557 10.511698 7.359633 28 C 6.122550 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983933 8.545519 12.897392 9.538583 30 C 5.869205 8.214729 7.958903 12.719309 9.088073 31 C 4.527936 6.853061 6.606903 11.479757 7.760383 32 H 6.768694 7.947565 7.061811 8.905516 7.158307 33 H 5.721199 7.616169 7.214122 11.288134 8.079306 34 H 2.422901 4.170344 3.155135 7.093129 3.768219 35 H 2.118887 4.261908 4.330378 9.796729 5.699575 36 H 3.489508 1.080635 2.215256 6.603780 2.939274 37 H 4.825931 2.737523 2.728300 4.581523 2.162659 38 H 6.862923 5.066083 4.646227 2.674004 3.406727 39 H 6.183357 5.881629 4.632054 2.674492 3.407310 40 H 3.779863 4.033619 2.685886 4.591029 2.151809 41 H 4.884952 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050824 9.622083 13.914801 10.608963 43 H 6.515104 8.776851 8.662132 13.614709 9.866078 44 H 3.376589 5.133037 5.001306 9.872370 6.121705 45 H 2.554310 3.921068 3.532134 8.118774 4.475671 46 H 2.763849 4.791625 4.182425 8.565474 5.078071 47 H 2.689318 4.480368 4.393031 9.430291 5.579060 48 H 3.434345 5.703679 5.399191 10.233753 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402047 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029863 9.070006 9.021703 7.912338 6.702375 27 C 8.693047 9.599579 9.351457 8.128476 7.044637 28 C 10.075804 10.982471 10.709932 9.465113 8.405884 29 C 10.838915 11.845232 11.698922 10.508750 9.368168 30 C 10.323024 11.429374 11.445987 10.350485 9.120776 31 C 8.969702 10.099970 10.178106 9.135039 7.873449 32 H 7.941631 8.390500 8.112766 7.341000 6.832548 33 H 9.098869 10.063544 10.119921 9.215050 8.157172 34 H 5.100718 5.995102 5.839869 4.721983 3.527746 35 H 6.800807 8.069982 8.397399 7.540821 6.166299 36 H 2.928271 4.248906 5.272160 5.287117 4.290839 37 H 1.085020 2.132638 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243802 9.035681 8.656313 7.381263 6.398752 42 H 11.916196 12.911458 12.736224 11.525470 10.406893 43 H 11.054688 12.213240 12.312800 11.263140 10.000791 44 H 7.088548 8.245630 8.554961 7.776851 6.541009 45 H 5.419337 6.517967 6.812218 6.091236 4.901650 46 H 6.433145 7.420161 7.299492 6.144471 4.914616 47 H 6.774066 7.930453 8.086533 7.124226 5.812757 48 H 7.825947 8.928224 8.927643 7.816070 6.534602 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616429 5.599639 6.417033 7.180033 7.193874 33 H 3.148694 3.672813 4.081422 4.071316 3.593889 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100611 36 H 7.294807 8.306130 9.593838 10.024559 9.210676 37 H 8.335408 9.139837 10.509642 11.159148 10.518799 38 H 10.049434 10.624583 12.009691 12.843080 12.381113 39 H 8.133761 8.164777 9.446996 10.583087 10.566894 40 H 5.881119 6.106760 7.445535 8.456873 8.301498 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741845 3.991592 4.930174 4.986488 4.051484 45 H 3.459966 4.486536 5.711445 6.135411 5.431568 46 H 3.321362 3.651426 4.732400 5.437921 5.220937 47 H 4.003987 4.723030 5.635114 5.956177 5.402026 48 H 2.662832 3.187473 3.923726 4.232043 3.844448 31 32 33 34 35 31 C 0.000000 32 H 6.461406 0.000000 33 H 3.094381 4.161931 0.000000 34 H 4.431121 5.027097 4.973594 0.000000 35 H 2.829545 7.117575 4.765978 3.474297 0.000000 36 H 7.850985 8.752861 8.539083 5.212963 5.205184 37 H 9.142038 8.404871 9.278427 5.630785 6.814919 38 H 11.035637 9.150837 10.906278 7.019746 8.938910 39 H 9.428972 7.387080 9.488270 5.009993 8.078550 40 H 7.113603 6.460377 7.566442 2.739768 5.624295 41 H 3.368901 5.262068 4.237027 3.170741 4.520414 42 H 3.389606 7.959849 4.838287 6.929723 6.060564 43 H 2.135761 7.983227 4.096215 6.552580 4.572749 44 H 2.806686 5.154058 2.676428 3.641914 2.556708 45 H 4.104504 4.599342 3.786186 2.555168 3.024884 46 H 4.246016 7.406212 6.245674 2.639176 3.062187 47 H 4.424280 8.587438 6.821966 3.870538 2.512197 48 H 3.062404 7.870336 5.725496 3.736737 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305397 0.000000 38 H 4.707893 2.456624 0.000000 39 H 6.301693 4.959123 4.305557 0.000000 40 H 4.763528 4.299983 4.958065 2.472565 0.000000 41 H 8.202635 8.801448 10.082452 7.315632 5.415735 42 H 11.087561 12.242273 13.914613 11.558279 9.475437 43 H 9.723637 11.167283 13.133758 11.531758 9.223237 44 H 6.023683 7.103636 9.054969 8.290224 6.096477 45 H 4.826192 5.526039 7.338664 6.660547 4.587138 46 H 5.803031 6.868171 8.444824 6.372306 4.036982 47 H 5.371076 6.958180 8.858589 7.544226 5.157751 48 H 6.700415 8.105691 9.917316 8.081548 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986478 4.529721 0.000000 45 H 4.562575 7.194422 6.082956 1.772368 0.000000 46 H 3.490503 6.393062 6.056203 4.762105 4.404146 47 H 4.891491 6.870116 5.981903 4.903617 4.822734 48 H 3.550660 5.128917 4.541794 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564053336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000033 -0.000009 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3548 3336. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2629 492. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000100 0.000000638 0.000000211 2 9 0.000000251 0.000001102 0.000000677 3 9 -0.000000390 0.000000485 -0.000000034 4 8 -0.000000166 0.000000010 -0.000000205 5 7 0.000000740 -0.000000027 0.000000159 6 7 0.000000770 -0.000000602 0.000000497 7 7 0.000000702 -0.000000480 0.000000388 8 7 -0.000000246 0.000000047 -0.000000082 9 7 -0.000000410 -0.000002083 -0.000001103 10 6 0.000000853 -0.000000828 0.000000299 11 6 0.000000924 0.000000143 0.000000606 12 6 0.000000397 0.000000045 0.000000404 13 6 0.000000102 0.000000290 0.000000191 14 6 -0.000000128 0.000000661 0.000000132 15 6 -0.000000540 0.000000746 -0.000000094 16 6 0.000000022 0.000000407 0.000000016 17 6 -0.000000006 0.000000197 0.000000020 18 6 -0.000000190 -0.000000152 -0.000000090 19 6 -0.000000586 -0.000001645 -0.000001134 20 6 -0.000000232 -0.000000511 -0.000000323 21 6 -0.000000038 -0.000000734 -0.000000355 22 6 0.000000061 -0.000001172 -0.000000609 23 6 -0.000000382 -0.000001294 -0.000000735 24 6 -0.000000496 -0.000001172 -0.000000638 25 6 -0.000000322 -0.000000814 -0.000000501 26 6 0.000000016 0.000000557 0.000000305 27 6 -0.000000126 0.000000420 -0.000000001 28 6 -0.000000172 0.000000604 0.000000127 29 6 -0.000000056 0.000000985 0.000000384 30 6 0.000000175 0.000001136 0.000000439 31 6 0.000000185 0.000000922 0.000000469 32 1 0.000000934 -0.000001060 0.000000231 33 1 0.000000879 0.000000186 0.000000759 34 1 -0.000000206 -0.000000098 -0.000000129 35 1 -0.000000039 0.000000900 0.000000351 36 1 0.000000014 0.000000153 0.000000067 37 1 0.000000049 -0.000000507 -0.000000174 38 1 -0.000000036 -0.000001227 -0.000000570 39 1 -0.000000639 -0.000001323 -0.000000928 40 1 -0.000000516 -0.000000622 -0.000000619 41 1 -0.000000263 0.000000130 -0.000000141 42 1 -0.000000067 0.000001126 0.000000422 43 1 0.000000238 0.000001409 0.000000745 44 1 0.000000610 0.000000459 0.000000552 45 1 0.000000476 0.000000034 0.000000401 46 1 -0.000000725 0.000000547 -0.000000286 47 1 -0.000000725 0.000001000 -0.000000090 48 1 -0.000000599 0.000001008 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000058 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= -4.96D-11 DEPred=-2.19D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-6.28007613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91704 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 -0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 -0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00242 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 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-0.00000 0.00079 D121 3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.644743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976750 6.695597 2 9 0 -1.994332 10.815296 2.800160 3 9 0 2.387439 9.359507 -0.035672 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111717 11.204396 5.090342 6 7 0 2.122927 10.931875 5.939914 7 7 0 2.690427 12.624095 4.552352 8 7 0 -0.489787 7.380848 6.490491 9 7 0 3.765616 4.212178 11.970149 10 6 0 3.042697 11.808004 5.577963 11 6 0 1.467055 12.210285 4.272050 12 6 0 -0.110323 10.433973 5.116349 13 6 0 -0.055210 9.193690 4.184461 14 6 0 -1.352946 8.342990 4.379185 15 6 0 -1.366346 7.119117 3.456259 16 6 0 -1.476123 7.894297 5.808609 17 6 0 -2.183972 7.277374 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980438 4.692230 11.259923 20 6 0 0.122832 6.437033 8.679357 21 6 0 -0.115408 6.360097 10.059240 22 6 0 0.815455 5.786421 10.908637 23 6 0 2.015154 5.281922 10.387160 24 6 0 2.268651 5.359956 9.011456 25 6 0 1.327995 5.932998 8.170795 26 6 0 0.069229 9.646552 2.735067 27 6 0 1.185630 9.289129 1.978594 28 6 0 1.300305 9.719492 0.666067 29 6 0 0.336652 10.505361 0.054535 30 6 0 -0.781838 10.868902 0.796898 31 6 0 -0.894625 10.438573 2.108514 32 1 0 4.000349 11.863032 6.078357 33 1 0 0.811830 12.606956 3.509002 34 1 0 0.897435 7.979329 5.329612 35 1 0 -2.211481 8.977550 4.142628 36 1 0 -2.733963 7.070049 8.957438 37 1 0 -1.029291 6.766738 10.479634 38 1 0 0.623724 5.733879 11.974879 39 1 0 3.197003 4.969302 8.608653 40 1 0 1.518821 5.987088 7.104858 41 1 0 1.958424 8.674990 2.423763 42 1 0 0.460290 10.822972 -0.974646 43 1 0 -1.568517 11.481841 0.371004 44 1 0 -0.941634 11.084347 4.839497 45 1 0 -0.251105 10.109704 6.148898 46 1 0 -0.485585 6.498866 3.638248 47 1 0 -2.260921 6.517502 3.635830 48 1 0 -1.365832 7.427484 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710065 5.418595 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441514 3.878643 5.595275 2.844493 0.000000 6 N 5.931756 5.179137 6.184653 3.081329 1.348549 7 N 7.626894 5.318731 5.639087 4.496317 2.190275 8 N 2.553697 5.260954 7.401643 2.757202 4.375472 9 N 9.342770 12.683330 13.135224 9.003733 10.161989 10 C 7.212074 5.837235 6.159334 4.060720 2.081057 11 C 6.590529 4.011689 5.246953 3.809303 1.344500 12 C 4.083906 3.009920 5.825513 2.419678 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437469 3.842909 15 C 3.712539 3.806123 5.594982 2.957447 5.049805 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972829 5.919998 18 C 2.540625 6.346887 8.769923 4.068077 5.337965 19 C 8.183118 11.567534 12.236240 7.969787 9.163195 20 C 3.979654 7.629975 9.466838 4.744395 6.048691 21 C 4.695208 8.722006 10.824414 6.068585 7.047199 22 C 6.069209 9.946450 11.619637 6.954562 7.955801 23 C 6.759192 10.210620 11.198247 6.756733 7.996760 24 C 6.292589 9.301287 9.892474 5.598787 7.132398 25 C 4.977815 7.982381 8.955975 4.460831 6.109305 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648171 3.654680 28 C 7.588211 4.075509 1.343088 4.033246 4.670623 29 C 7.835508 3.614969 2.350925 4.945901 5.142833 30 C 6.922659 2.342237 3.607737 4.796067 4.704442 31 C 5.602347 1.352646 4.066184 3.684650 3.674669 32 H 7.999580 6.912345 6.800769 4.784153 3.123166 33 H 6.771548 3.403975 5.058970 4.300379 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241022 35 H 2.843640 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036574 6.843720 37 H 4.419060 8.734784 11.356415 6.572842 7.302136 38 H 6.765843 10.809740 12.669222 7.976864 8.806902 39 H 7.118190 9.739825 9.729010 5.785626 7.456763 40 H 4.922033 7.360995 7.944487 3.609842 5.607522 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111786 43 H 7.364435 2.554682 4.507690 5.765478 5.434407 44 H 4.146594 2.310726 6.150209 3.359381 2.072097 45 H 3.494407 3.840670 6.765620 2.719066 2.043569 46 H 4.204348 4.648685 5.471308 2.622579 5.177061 47 H 3.462168 4.386394 6.569944 3.940151 5.954601 48 H 4.608857 3.467871 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442883 6.431313 0.000000 9 N 9.176955 11.266769 7.627291 0.000000 10 C 1.320828 1.357194 5.736799 9.953855 0.000000 11 C 2.201424 1.321532 5.663407 11.336394 2.085638 12 C 2.431784 3.599851 3.369546 10.035349 3.470243 13 C 3.293506 4.409258 2.965304 10.001555 4.286434 14 C 4.606505 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925577 3.169136 10.357299 6.776942 16 C 4.711399 6.427232 1.304397 8.888105 5.982477 17 C 6.029916 8.036489 2.305430 7.756006 7.345663 18 C 5.242478 7.366269 1.377543 6.858405 6.548463 19 C 8.244452 10.391828 6.482176 1.162487 9.106195 20 C 5.631033 7.867938 2.461142 5.389728 6.855040 21 C 6.548294 8.799784 3.730691 4.829853 7.728852 22 C 7.271409 9.522167 4.875024 3.508347 8.344828 23 C 7.191077 9.402579 5.085690 2.591201 8.171534 24 C 6.364110 8.534004 4.248323 3.508869 7.346111 25 C 5.531503 7.727881 2.867756 4.830973 6.646704 26 C 4.017558 4.363367 4.421440 11.335010 4.647090 27 C 4.389669 4.473326 5.177429 11.500562 4.769579 28 C 5.473577 5.047016 6.526685 12.813686 5.614671 29 C 6.165256 5.500877 7.201884 13.904813 6.287115 30 C 5.906965 5.407473 6.683474 13.777984 6.194155 31 C 4.901897 4.858132 5.358667 12.559367 5.423552 32 H 2.100222 2.150303 6.357763 9.659393 1.081906 33 H 3.230202 2.148954 6.155948 12.279583 3.145742 34 H 3.254509 5.039128 1.905310 8.155650 4.395745 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899894 8.926153 3.349440 7.712871 8.199931 37 H 6.920543 9.125657 4.072034 5.633697 8.125382 38 H 8.104787 10.336355 5.833602 3.491000 9.146964 39 H 6.620278 8.677906 4.888208 3.492308 7.481760 40 H 5.115951 7.206789 2.520817 5.645304 6.207791 41 H 4.181376 4.545564 4.920043 10.691872 4.576069 42 H 7.112478 6.226176 8.275212 14.906223 7.111666 43 H 6.703877 6.076761 7.445128 14.691533 6.962908 44 H 3.259708 3.955395 4.079933 10.964994 4.116297 45 H 2.521045 4.186136 2.760491 9.208790 3.749576 46 H 5.635031 6.959962 2.985499 9.629239 6.663198 47 H 6.634276 7.914944 3.468627 10.540139 7.738841 48 H 6.076770 6.932285 4.175760 11.318395 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207031 4.782693 4.811566 3.912246 4.669242 18 C 6.669697 4.379740 4.263791 3.667442 4.342919 19 C 10.375059 8.959014 8.918546 8.913519 9.256429 20 C 7.386591 5.359563 5.275883 4.929713 5.473906 21 C 8.379765 6.405362 6.522721 6.142181 6.763159 22 C 9.259314 7.483810 7.588285 7.339738 7.878722 23 C 9.257278 7.670902 7.619830 7.537241 7.927624 24 C 8.368485 6.824737 6.587695 6.593360 6.867901 25 C 7.390798 5.626472 5.332563 5.231808 5.558166 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724553 3.582690 2.532715 3.619721 3.661287 28 C 4.385770 4.722856 3.806966 4.766733 4.653832 29 C 4.687431 5.082012 4.350900 5.121834 5.092993 30 C 4.351266 4.392920 3.848365 4.420314 4.634084 31 C 3.660244 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855833 3.585860 4.860543 5.904541 34 H 4.398170 2.662017 1.921867 2.469772 3.061718 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125481 5.740508 5.870849 4.948534 5.668841 37 H 8.625431 6.561856 6.816754 6.309105 7.040283 38 H 10.098941 8.346805 8.551131 8.270988 8.856983 39 H 8.615723 7.279919 6.927901 7.069102 7.210619 40 H 6.837812 5.136445 4.613955 4.607235 4.787270 41 H 4.019443 3.824102 2.724671 3.859931 3.813251 42 H 5.519604 6.130019 5.434766 6.172652 6.057066 43 H 4.996348 5.073721 4.697679 5.095524 5.347245 44 H 2.718735 1.091196 2.188470 2.810000 4.220992 45 H 3.299557 1.091388 2.176343 2.732620 4.175845 46 H 6.069170 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541159 4.942218 3.762451 2.451143 2.423824 25 C 4.158088 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749115 10.280740 6.755625 27 C 4.868213 7.229870 6.544557 10.511702 7.359634 28 C 6.122551 8.522672 7.897233 11.845927 8.739210 29 C 6.573673 8.983931 8.545518 12.897396 9.538583 30 C 5.869204 8.214725 7.958901 12.719312 9.088072 31 C 4.527934 6.853055 6.606900 11.479759 7.760382 32 H 6.768705 7.947575 7.061831 8.905574 7.158338 33 H 5.721195 7.616146 7.214116 11.288159 8.079309 34 H 2.422901 4.170343 3.155135 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825922 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881621 4.632053 2.674490 3.407310 40 H 3.779867 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125618 6.264540 9.746005 6.892772 42 H 7.638022 10.050822 9.622082 13.914805 10.608963 43 H 6.515102 8.776845 8.662129 13.614711 9.866077 44 H 3.376577 5.133014 5.001290 9.872369 6.121693 45 H 2.554309 3.921053 3.532124 8.118772 4.475663 46 H 2.763849 4.791631 4.182425 8.565465 5.078068 47 H 2.689320 4.480380 4.393035 9.430284 5.579061 48 H 3.434345 5.703685 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029844 9.069990 9.021705 7.912359 6.702397 27 C 8.693030 9.599565 9.351460 8.128498 7.044660 28 C 10.075787 10.982457 10.709935 9.465134 8.405906 29 C 10.838898 11.845218 11.698925 10.508770 9.368189 30 C 10.323005 11.429358 11.445988 10.350504 9.120795 31 C 8.969682 10.099953 10.178107 9.135058 7.873469 32 H 7.941611 8.390492 8.112817 7.341106 6.832648 33 H 9.098826 10.063514 10.119940 9.215115 8.157234 34 H 5.100701 5.995089 5.839871 4.722004 3.527772 35 H 6.800800 8.069977 8.397398 7.540826 6.166306 36 H 2.928280 4.248910 5.272154 5.287105 4.290827 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243787 9.035668 8.656317 7.381287 6.398777 42 H 11.916178 12.911444 12.736227 11.525491 10.406913 43 H 11.054668 12.213224 12.312801 11.263158 10.000809 44 H 7.088504 8.245595 8.554957 7.776877 6.541037 45 H 5.419293 6.517932 6.812215 6.091265 4.901683 46 H 6.433151 7.420164 7.299484 6.144453 4.914598 47 H 6.774082 7.930465 8.086528 7.124204 5.812734 48 H 7.825950 8.928224 8.927637 7.816058 6.534590 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616411 5.599614 6.417000 7.179998 7.193846 33 H 3.148718 3.672853 4.081463 4.071343 3.593900 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294804 8.306129 9.593837 10.024557 9.210672 37 H 8.335371 9.139804 10.509609 11.159113 10.518763 38 H 10.049408 10.624559 12.009667 12.843055 12.381087 39 H 8.133797 8.164815 9.447034 10.583123 10.566928 40 H 5.881162 6.106805 7.445577 8.456913 8.301536 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051489 45 H 3.459967 4.486534 5.711443 6.135411 5.431571 46 H 3.321368 3.651435 4.732409 5.437930 5.220943 47 H 4.003989 4.723035 5.635119 5.956181 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461386 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027111 4.973618 0.000000 35 H 2.829544 7.117576 4.765971 3.474297 0.000000 36 H 7.850980 8.752871 8.539054 5.212961 5.205184 37 H 9.142000 8.404804 9.278340 5.630753 6.814904 38 H 11.035610 9.150797 10.906220 7.019725 8.938901 39 H 9.429006 7.387237 9.488374 5.010029 8.078560 40 H 7.113642 6.460527 7.566549 2.739825 5.624307 41 H 3.368901 5.262046 4.237072 3.170741 4.520415 42 H 3.389606 7.959811 4.838313 6.929723 6.060564 43 H 2.135761 7.983198 4.096213 6.552579 4.572748 44 H 2.806689 5.154059 2.676414 3.641912 2.556703 45 H 4.104507 4.599347 3.786179 2.555165 3.024891 46 H 4.246021 7.406214 6.245699 2.639172 3.062187 47 H 4.424281 8.587440 6.821975 3.870536 2.512196 48 H 3.062408 7.870327 5.725514 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305425 0.000000 38 H 4.707904 2.456626 0.000000 39 H 6.301678 4.959124 4.305556 0.000000 40 H 4.763510 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801417 10.082429 7.315673 5.415784 42 H 11.087559 12.242239 13.914588 11.558315 9.475475 43 H 9.723632 11.167245 13.133731 11.531791 9.223272 44 H 6.023658 7.103561 9.054917 8.290272 6.096535 45 H 4.826177 5.525964 7.338611 6.660598 4.587206 46 H 5.803037 6.868183 8.444832 6.372280 4.036948 47 H 5.371089 6.958210 8.858610 7.544191 5.157707 48 H 6.700422 8.105697 9.917320 8.081531 5.697117 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986482 4.529726 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490511 6.393071 6.056208 4.762102 4.404145 47 H 4.891496 6.870120 5.981904 4.903611 4.822737 48 H 3.550662 5.128923 4.541799 4.411930 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560876178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000035 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3610 3364. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3587 1031. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000100 0.000000606 0.000000291 2 9 0.000000365 0.000001070 0.000000645 3 9 -0.000000322 0.000000450 -0.000000070 4 8 -0.000000051 -0.000000050 -0.000000005 5 7 0.000000452 -0.000000241 0.000000576 6 7 0.000000686 -0.000000561 0.000000108 7 7 0.000001173 -0.000000493 0.000000684 8 7 -0.000000064 -0.000000005 -0.000000200 9 7 -0.000000441 -0.000002072 -0.000001127 10 6 0.000000882 -0.000000505 0.000000235 11 6 0.000000886 -0.000000193 0.000000483 12 6 0.000000444 0.000000268 0.000000377 13 6 -0.000000039 0.000000349 0.000000149 14 6 -0.000000169 0.000000620 0.000000149 15 6 -0.000000605 0.000000850 -0.000000061 16 6 -0.000000330 0.000000424 0.000000086 17 6 -0.000000130 0.000000176 0.000000013 18 6 -0.000000176 -0.000000068 -0.000000098 19 6 -0.000000380 -0.000001718 -0.000000956 20 6 -0.000000184 -0.000000543 -0.000000399 21 6 -0.000000133 -0.000000702 -0.000000302 22 6 -0.000000255 -0.000001093 -0.000000502 23 6 -0.000000233 -0.000001391 -0.000000739 24 6 -0.000000405 -0.000001140 -0.000000793 25 6 -0.000000423 -0.000000701 -0.000000635 26 6 -0.000000009 0.000000571 0.000000192 27 6 -0.000000140 0.000000389 0.000000059 28 6 -0.000000210 0.000000651 0.000000091 29 6 -0.000000030 0.000000959 0.000000361 30 6 0.000000118 0.000001123 0.000000597 31 6 0.000000096 0.000000957 0.000000449 32 1 0.000000893 -0.000001074 0.000000219 33 1 0.000000814 0.000000258 0.000000629 34 1 -0.000000110 -0.000000149 -0.000000167 35 1 -0.000000002 0.000000897 0.000000338 36 1 -0.000000032 0.000000174 0.000000024 37 1 0.000000077 -0.000000588 -0.000000180 38 1 -0.000000068 -0.000001261 -0.000000520 39 1 -0.000000581 -0.000001301 -0.000000953 40 1 -0.000000465 -0.000000595 -0.000000565 41 1 -0.000000281 0.000000126 -0.000000130 42 1 -0.000000070 0.000001137 0.000000397 43 1 0.000000245 0.000001414 0.000000727 44 1 0.000000586 0.000000438 0.000000625 45 1 0.000000490 0.000000007 0.000000319 46 1 -0.000000689 0.000000535 -0.000000275 47 1 -0.000000685 0.000001010 -0.000000101 48 1 -0.000000594 0.000000983 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000042 Search for a local minimum. Step number 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= 3.37D-11 DEPred=-2.64D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.77057867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 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 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.041723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976748 6.695599 2 9 0 -1.994332 10.815303 2.800161 3 9 0 2.387428 9.359494 -0.035677 4 8 0 1.081005 8.426308 4.480074 5 7 0 1.111725 11.204390 5.090344 6 7 0 2.122924 10.931870 5.939927 7 7 0 2.690454 12.624068 4.552352 8 7 0 -0.489790 7.380853 6.490493 9 7 0 3.765626 4.212197 11.970149 10 6 0 3.042706 11.807986 5.577976 11 6 0 1.467081 12.210266 4.272042 12 6 0 -0.110322 10.433977 5.116346 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342996 4.379187 15 6 0 -1.366356 7.119124 3.456260 16 6 0 -1.476127 7.894302 5.808611 17 6 0 -2.183976 7.277369 8.050631 18 6 0 -0.864731 7.031734 7.769227 19 6 0 2.980446 4.692245 11.259922 20 6 0 0.122831 6.437036 8.679357 21 6 0 -0.115426 6.360062 10.059235 22 6 0 0.815440 5.786389 10.908631 23 6 0 2.015159 5.281932 10.387160 24 6 0 2.268672 5.360002 9.011460 25 6 0 1.328013 5.933040 8.170800 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289123 1.978591 28 6 0 1.300298 9.719485 0.666063 29 6 0 0.336646 10.505357 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894627 10.438576 2.108513 32 1 0 4.000354 11.863011 6.078378 33 1 0 0.811867 12.606933 3.508982 34 1 0 0.897431 7.979331 5.329612 35 1 0 -2.211485 8.977559 4.142632 36 1 0 -2.733968 7.070043 8.957437 37 1 0 -1.029324 6.766669 10.479627 38 1 0 0.623696 5.733819 11.974870 39 1 0 3.197039 4.969381 8.608661 40 1 0 1.518852 5.987158 7.104866 41 1 0 1.958415 8.674982 2.423759 42 1 0 0.460284 10.822965 -0.974649 43 1 0 -1.568519 11.481843 0.371003 44 1 0 -0.941628 11.084356 4.839493 45 1 0 -0.251108 10.109710 6.148896 46 1 0 -0.485596 6.498871 3.638246 47 1 0 -2.260932 6.517510 3.635834 48 1 0 -1.365845 7.427491 2.407927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916611 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441522 3.878648 5.595279 2.844488 0.000000 6 N 5.931754 5.179142 6.184672 3.081331 1.348549 7 N 7.626903 5.318742 5.639084 4.496303 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375466 9 N 9.342771 12.683327 13.135218 9.003729 10.161972 10 C 7.212076 5.837244 6.159350 4.060714 2.081057 11 C 6.590542 4.011699 5.246940 3.809287 1.344501 12 C 4.083916 3.009920 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712534 3.806121 5.594979 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262578 17 C 1.713029 6.334065 9.519525 4.972830 5.920003 18 C 2.540625 6.346889 8.769922 4.068077 5.337963 19 C 8.183119 11.567533 12.236235 7.969783 9.163179 20 C 3.979654 7.629976 9.466835 4.744394 6.048685 21 C 4.695207 8.722019 10.824422 6.068596 7.047219 22 C 6.069208 9.946460 11.619643 6.954570 7.955815 23 C 6.759193 10.210620 11.198242 6.756730 7.996747 24 C 6.292591 9.301276 9.892458 5.598772 7.132359 25 C 4.977817 7.982370 8.955960 4.460813 6.109265 26 C 5.260949 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142839 30 C 6.922662 2.342237 3.607737 4.796067 4.704448 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999578 6.912355 6.800794 4.784151 3.123167 33 H 6.771567 3.403986 5.058938 4.300358 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241015 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036576 6.843726 37 H 4.419059 8.734808 11.356433 6.572863 7.302180 38 H 6.765842 10.809756 12.669234 7.976878 8.806930 39 H 7.118193 9.739805 9.728985 5.785600 7.456703 40 H 4.922037 7.360974 7.944460 3.609806 5.607456 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111792 43 H 7.364440 2.554682 4.507690 5.765478 5.434414 44 H 4.146611 2.310725 6.150207 3.359381 2.072098 45 H 3.494414 3.840666 6.765622 2.719068 2.043568 46 H 4.204343 4.648683 5.471302 2.622581 5.177058 47 H 3.462159 4.386394 6.569941 3.940152 5.954600 48 H 4.608852 3.467868 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442872 6.431302 0.000000 9 N 9.176930 11.266734 7.627292 0.000000 10 C 1.320828 1.357194 5.736786 9.953819 0.000000 11 C 2.201424 1.321532 5.663399 11.336369 2.085638 12 C 2.431784 3.599852 3.369546 10.035344 3.470243 13 C 3.293510 4.409253 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044204 5.724076 15 C 5.734170 6.925571 3.169138 10.357305 6.776941 16 C 4.711394 6.427229 1.304398 8.888105 5.982472 17 C 6.029912 8.036493 2.305430 7.756008 7.345660 18 C 5.242469 7.366263 1.377543 6.858406 6.548453 19 C 8.244429 10.391796 6.482176 1.162487 9.106161 20 C 5.631019 7.867924 2.461142 5.389729 6.855023 21 C 6.548308 8.799801 3.730695 4.829853 7.728865 22 C 7.271417 9.522175 4.875027 3.508347 8.344833 23 C 7.191056 9.402552 5.085691 2.591201 8.171505 24 C 6.364060 8.533944 4.248320 3.508870 7.346049 25 C 5.531454 7.727825 2.867752 4.830974 6.646646 26 C 4.017569 4.363367 4.421439 11.335006 4.647099 27 C 4.389685 4.473323 5.177428 11.500558 4.769591 28 C 5.473594 5.047017 6.526683 12.813681 5.614687 29 C 6.165272 5.500885 7.201883 13.904808 6.287132 30 C 5.906978 5.407484 6.683474 13.777981 6.194171 31 C 4.901907 4.858141 5.358667 12.559364 5.423564 32 H 2.100222 2.150303 6.357748 9.659348 1.081906 33 H 3.230202 2.148954 6.155943 12.279562 3.145742 34 H 3.254505 5.039112 1.905309 8.155647 4.395735 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899889 8.926159 3.349440 7.712875 8.199928 37 H 6.920581 9.125704 4.072040 5.633696 8.125423 38 H 8.104810 10.336382 5.833606 3.491000 9.146987 39 H 6.620206 8.677817 4.888204 3.492309 7.481671 40 H 5.115874 7.206703 2.520810 5.645304 6.207703 41 H 4.181392 4.545554 4.920041 10.691867 4.576077 42 H 7.112496 6.226184 8.275211 14.906218 7.111685 43 H 6.703890 6.076775 7.445128 14.691529 6.962925 44 H 3.259706 3.955399 4.079938 10.964993 4.116298 45 H 2.521040 4.186136 2.760492 9.208789 3.749573 46 H 5.635033 6.959951 2.985502 9.629245 6.663195 47 H 6.634276 7.914940 3.468629 10.540146 7.738839 48 H 6.076776 6.932282 4.175762 11.318401 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207040 4.782702 4.811569 3.912245 4.669238 18 C 6.669696 4.379745 4.263793 3.667443 4.342919 19 C 10.375037 8.959010 8.918543 8.913519 9.256434 20 C 7.386583 5.359566 5.275883 4.929714 5.473907 21 C 8.379786 6.405385 6.522734 6.142185 6.763156 22 C 9.259327 7.483827 7.588295 7.339741 7.878721 23 C 9.257260 7.670901 7.619828 7.537242 7.927628 24 C 8.368437 6.824716 6.587681 6.593357 6.867910 25 C 7.390752 5.626449 5.332548 5.231805 5.558175 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724541 3.582691 2.532715 3.619720 3.661284 28 C 4.385760 4.722856 3.806967 4.766733 4.653829 29 C 4.687429 5.082012 4.350900 5.121834 5.092990 30 C 4.351269 4.392920 3.848365 4.420314 4.634082 31 C 3.660247 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855835 3.585849 4.860540 5.904531 34 H 4.398155 2.662017 1.921868 2.469773 3.061721 35 H 4.898876 2.735719 2.167480 1.093485 2.153864 36 H 8.125492 5.740518 5.870852 4.948534 5.668837 37 H 8.625480 6.561897 6.816777 6.309113 7.040277 38 H 10.098971 8.346832 8.551147 8.270993 8.856979 39 H 8.615650 7.279884 6.927878 7.069097 7.210631 40 H 6.837737 5.136402 4.613926 4.607228 4.787285 41 H 4.019426 3.824103 2.724671 3.859930 3.813248 42 H 5.519603 6.130019 5.434767 6.172652 6.057063 43 H 4.996355 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069158 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607093 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975348 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749116 10.280737 6.755625 27 C 4.868212 7.229870 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538583 30 C 5.869205 8.214728 7.958902 12.719309 9.088072 31 C 4.527935 6.853059 6.606902 11.479756 7.760382 32 H 6.768697 7.947567 7.061817 8.905532 7.158315 33 H 5.721198 7.616161 7.214119 11.288140 8.079306 34 H 2.422901 4.170344 3.155135 7.093128 3.768218 35 H 2.118887 4.261908 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603778 2.939273 37 H 4.825928 2.737527 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632054 2.674491 3.407310 40 H 3.779864 4.033615 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776849 8.662131 13.614708 9.866078 44 H 3.376585 5.133029 5.001300 9.872369 6.121700 45 H 2.554310 3.921062 3.532130 8.118772 4.475667 46 H 2.763849 4.791627 4.182426 8.565471 5.078071 47 H 2.689319 4.480373 4.393033 9.430289 5.579061 48 H 3.434345 5.703681 5.399192 10.233750 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029855 9.069999 9.021703 7.912345 6.702383 27 C 8.693039 9.599573 9.351457 8.128483 7.044645 28 C 10.075796 10.982465 10.709931 9.465120 8.405891 29 C 10.838908 11.845226 11.698922 10.508757 9.368175 30 C 10.323016 11.429367 11.445986 10.350491 9.120783 31 C 8.969694 10.099963 10.178105 9.135045 7.873456 32 H 7.941619 8.390492 8.112780 7.341036 6.832583 33 H 9.098851 10.063530 10.119925 9.215072 8.157194 34 H 5.100710 5.995096 5.839869 4.721990 3.527755 35 H 6.800804 8.069980 8.397398 7.540823 6.166302 36 H 2.928275 4.248908 5.272158 5.287113 4.290835 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243795 9.035674 8.656313 7.381271 6.398760 42 H 11.916188 12.911452 12.736224 11.525477 10.406900 43 H 11.054680 12.213233 12.312800 11.263146 10.000797 44 H 7.088531 8.245616 8.554959 7.776860 6.541019 45 H 5.419319 6.517953 6.812216 6.091246 4.901662 46 H 6.433148 7.420163 7.299490 6.144464 4.914609 47 H 6.774073 7.930459 8.086532 7.124219 5.812749 48 H 7.825948 8.928224 8.927641 7.816065 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616423 5.599631 6.417022 7.180021 7.193865 33 H 3.148702 3.672826 4.081435 4.071324 3.593892 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294806 8.306130 9.593837 10.024558 9.210675 37 H 8.335393 9.139824 10.509629 11.159134 10.518785 38 H 10.049423 10.624572 12.009681 12.843069 12.381102 39 H 8.133774 8.164790 9.447009 10.583100 10.566906 40 H 5.881135 6.106776 7.445550 8.456888 8.301512 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321364 3.651429 4.732404 5.437924 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402026 48 H 2.662832 3.187474 3.923728 4.232045 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461400 0.000000 33 H 3.094384 4.161930 0.000000 34 H 4.431121 5.027101 4.973602 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850983 8.752862 8.539072 5.212962 5.205184 37 H 9.142024 8.404841 9.278393 5.630772 6.814913 38 H 11.035626 9.150815 10.906253 7.019737 8.938906 39 H 9.428984 7.387136 9.488307 5.010006 8.078554 40 H 7.113617 6.460432 7.566481 2.739790 5.624299 41 H 3.368901 5.262060 4.237041 3.170741 4.520414 42 H 3.389606 7.959836 4.838295 6.929723 6.060565 43 H 2.135761 7.983217 4.096214 6.552580 4.572749 44 H 2.806687 5.154058 2.676424 3.641914 2.556706 45 H 4.104505 4.599344 3.786184 2.555168 3.024886 46 H 4.246018 7.406213 6.245682 2.639175 3.062187 47 H 4.424280 8.587439 6.821969 3.870538 2.512197 48 H 3.062405 7.870333 5.725502 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305409 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301687 4.959123 4.305557 0.000000 40 H 4.763521 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801435 10.082441 7.315646 5.415753 42 H 11.087560 12.242260 13.914602 11.558292 9.475451 43 H 9.723636 11.167268 13.133747 11.531770 9.223250 44 H 6.023674 7.103607 9.054948 8.290242 6.096500 45 H 4.826186 5.526009 7.338643 6.660566 4.587164 46 H 5.803033 6.868176 8.444828 6.372296 4.036969 47 H 5.371081 6.958193 8.858598 7.544213 5.157734 48 H 6.700418 8.105694 9.917318 8.081542 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762104 4.404146 47 H 4.891493 6.870118 5.981903 4.903615 4.822735 48 H 3.550661 5.128919 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563560311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000020 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2200 1114. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000100 0.000000656 0.000000197 2 9 0.000000306 0.000001085 0.000000654 3 9 -0.000000356 0.000000470 -0.000000061 4 8 -0.000000187 0.000000012 -0.000000136 5 7 0.000000853 -0.000000014 0.000000296 6 7 0.000000637 -0.000000565 0.000000329 7 7 0.000000802 -0.000000384 0.000000339 8 7 -0.000000272 0.000000051 -0.000000044 9 7 -0.000000437 -0.000002072 -0.000001125 10 6 0.000000837 -0.000000902 0.000000411 11 6 0.000000741 -0.000000032 0.000000585 12 6 0.000000487 0.000000131 0.000000401 13 6 0.000000096 0.000000322 0.000000166 14 6 -0.000000143 0.000000631 0.000000134 15 6 -0.000000552 0.000000772 -0.000000098 16 6 -0.000000007 0.000000388 0.000000089 17 6 0.000000018 0.000000190 0.000000037 18 6 -0.000000106 -0.000000146 -0.000000210 19 6 -0.000000417 -0.000001733 -0.000000984 20 6 -0.000000228 -0.000000510 -0.000000347 21 6 -0.000000049 -0.000000725 -0.000000370 22 6 -0.000000081 -0.000001114 -0.000000572 23 6 -0.000000388 -0.000001290 -0.000000772 24 6 -0.000000496 -0.000001144 -0.000000760 25 6 -0.000000370 -0.000000783 -0.000000530 26 6 0.000000027 0.000000557 0.000000239 27 6 -0.000000192 0.000000428 0.000000067 28 6 -0.000000160 0.000000592 0.000000140 29 6 -0.000000053 0.000000995 0.000000345 30 6 0.000000117 0.000001142 0.000000523 31 6 0.000000194 0.000000894 0.000000502 32 1 0.000000976 -0.000001049 0.000000249 33 1 0.000000896 0.000000212 0.000000743 34 1 -0.000000187 -0.000000094 -0.000000165 35 1 -0.000000025 0.000000896 0.000000348 36 1 -0.000000021 0.000000150 0.000000084 37 1 0.000000048 -0.000000532 -0.000000176 38 1 -0.000000043 -0.000001245 -0.000000545 39 1 -0.000000609 -0.000001321 -0.000000932 40 1 -0.000000503 -0.000000617 -0.000000583 41 1 -0.000000274 0.000000135 -0.000000147 42 1 -0.000000064 0.000001132 0.000000400 43 1 0.000000239 0.000001414 0.000000730 44 1 0.000000611 0.000000437 0.000000583 45 1 0.000000477 0.000000044 0.000000353 46 1 -0.000000726 0.000000548 -0.000000288 47 1 -0.000000719 0.000000993 -0.000000096 48 1 -0.000000598 0.000000993 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000036 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -4.55D-12 DEPred=-1.04D-11 R= 4.37D-01 Trust test= 4.37D-01 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.09333172D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 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-0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.177719D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976750 6.695597 2 9 0 -1.994332 10.815297 2.800161 3 9 0 2.387437 9.359506 -0.035673 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111718 11.204394 5.090343 6 7 0 2.122926 10.931873 5.939916 7 7 0 2.690431 12.624091 4.552354 8 7 0 -0.489787 7.380848 6.490491 9 7 0 3.765618 4.212182 11.970149 10 6 0 3.042698 11.808001 5.577966 11 6 0 1.467059 12.210282 4.272050 12 6 0 -0.110324 10.433974 5.116348 13 6 0 -0.055211 9.193690 4.184461 14 6 0 -1.352946 8.342991 4.379185 15 6 0 -1.366347 7.119118 3.456259 16 6 0 -1.476124 7.894298 5.808609 17 6 0 -2.183972 7.277373 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980440 4.692233 11.259923 20 6 0 0.122832 6.437034 8.679356 21 6 0 -0.115410 6.360094 10.059239 22 6 0 0.815453 5.786418 10.908636 23 6 0 2.015154 5.281924 10.387160 24 6 0 2.268653 5.359961 9.011456 25 6 0 1.327997 5.933002 8.170795 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978593 28 6 0 1.300304 9.719491 0.666066 29 6 0 0.336651 10.505361 0.054534 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000349 11.863028 6.078362 33 1 0 0.811836 12.606953 3.509000 34 1 0 0.897435 7.979329 5.329611 35 1 0 -2.211482 8.977551 4.142628 36 1 0 -2.733963 7.070049 8.957438 37 1 0 -1.029294 6.766731 10.479633 38 1 0 0.623722 5.733874 11.974878 39 1 0 3.197007 4.969311 8.608654 40 1 0 1.518824 5.987095 7.104858 41 1 0 1.958422 8.674989 2.423762 42 1 0 0.460289 10.822971 -0.974646 43 1 0 -1.568517 11.481841 0.371004 44 1 0 -0.941633 11.084348 4.839497 45 1 0 -0.251106 10.109704 6.148897 46 1 0 -0.485586 6.498867 3.638247 47 1 0 -2.260922 6.517502 3.635830 48 1 0 -1.365834 7.427485 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710065 5.418595 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441515 3.878644 5.595276 2.844492 0.000000 6 N 5.931754 5.179138 6.184656 3.081329 1.348549 7 N 7.626894 5.318733 5.639088 4.496315 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375470 9 N 9.342770 12.683329 13.135223 9.003733 10.161986 10 C 7.212073 5.837236 6.159337 4.060719 2.081057 11 C 6.590530 4.011691 5.246951 3.809301 1.344500 12 C 4.083907 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842909 15 C 3.712538 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334060 9.519526 4.972829 5.919998 18 C 2.540625 6.346887 8.769923 4.068077 5.337964 19 C 8.183118 11.567534 12.236240 7.969786 9.163192 20 C 3.979654 7.629975 9.466837 4.744395 6.048689 21 C 4.695207 8.722006 10.824415 6.068586 7.047199 22 C 6.069208 9.946451 11.619637 6.954562 7.955801 23 C 6.759192 10.210620 11.198246 6.756733 7.996757 24 C 6.292589 9.301286 9.892472 5.598786 7.132393 25 C 4.977815 7.982380 8.955973 4.460829 6.109300 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033246 4.670624 29 C 7.835508 3.614969 2.350925 4.945901 5.142834 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602347 1.352646 4.066185 3.684650 3.674670 32 H 7.999578 6.912347 6.800774 4.784152 3.123166 33 H 6.771550 3.403977 5.058966 4.300376 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241020 35 H 2.843640 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036574 6.843720 37 H 4.419060 8.734786 11.356416 6.572844 7.302139 38 H 6.765843 10.809741 12.669223 7.976865 8.806903 39 H 7.118191 9.739822 9.729008 5.785624 7.456756 40 H 4.922034 7.360993 7.944484 3.609838 5.607515 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111787 43 H 7.364436 2.554682 4.507690 5.765478 5.434409 44 H 4.146596 2.310726 6.150209 3.359381 2.072097 45 H 3.494407 3.840669 6.765620 2.719066 2.043569 46 H 4.204348 4.648685 5.471308 2.622580 5.177061 47 H 3.462167 4.386394 6.569944 3.940151 5.954600 48 H 4.608856 3.467871 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431311 0.000000 9 N 9.176950 11.266762 7.627291 0.000000 10 C 1.320828 1.357194 5.736796 9.953848 0.000000 11 C 2.201424 1.321532 5.663406 11.336389 2.085638 12 C 2.431784 3.599851 3.369546 10.035348 3.470243 13 C 3.293507 4.409257 2.965304 10.001555 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169136 10.357300 6.776942 16 C 4.711398 6.427231 1.304397 8.888105 5.982476 17 C 6.029914 8.036488 2.305430 7.756006 7.345661 18 C 5.242475 7.366267 1.377543 6.858406 6.548460 19 C 8.244447 10.391822 6.482176 1.162487 9.106188 20 C 5.631029 7.867934 2.461142 5.389728 6.855036 21 C 6.548293 8.799784 3.730691 4.829853 7.728851 22 C 7.271408 9.522165 4.875024 3.508347 8.344825 23 C 7.191073 9.402573 5.085690 2.591201 8.171528 24 C 6.364103 8.533995 4.248322 3.508869 7.346102 25 C 5.531496 7.727873 2.867756 4.830974 6.646696 26 C 4.017560 4.363367 4.421440 11.335009 4.647091 27 C 4.389672 4.473327 5.177429 11.500562 4.769582 28 C 5.473580 5.047017 6.526684 12.813685 5.614675 29 C 6.165258 5.500880 7.201883 13.904812 6.287118 30 C 5.906967 5.407476 6.683474 13.777984 6.194159 31 C 4.901898 4.858134 5.358667 12.559366 5.423555 32 H 2.100222 2.150303 6.357760 9.659384 1.081906 33 H 3.230202 2.148954 6.155947 12.279579 3.145742 34 H 3.254508 5.039125 1.905310 8.155649 4.395743 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899891 8.926153 3.349440 7.712871 8.199928 37 H 6.920544 9.125660 4.072034 5.633697 8.125383 38 H 8.104787 10.336355 5.833603 3.491000 9.146963 39 H 6.620269 8.677894 4.888208 3.492308 7.481748 40 H 5.115942 7.206779 2.520816 5.645304 6.207780 41 H 4.181379 4.545563 4.920042 10.691871 4.576070 42 H 7.112482 6.226178 8.275212 14.906222 7.111670 43 H 6.703880 6.076764 7.445128 14.691532 6.962912 44 H 3.259708 3.955395 4.079934 10.964994 4.116297 45 H 2.521044 4.186136 2.760491 9.208790 3.749575 46 H 5.635030 6.959961 2.985499 9.629240 6.663198 47 H 6.634275 7.914944 3.468627 10.540140 7.738840 48 H 6.076771 6.932285 4.175760 11.318396 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207031 4.782694 4.811566 3.912246 4.669242 18 C 6.669696 4.379741 4.263791 3.667442 4.342919 19 C 10.375055 8.959013 8.918545 8.913519 9.256430 20 C 7.386589 5.359563 5.275883 4.929713 5.473906 21 C 8.379766 6.405364 6.522722 6.142181 6.763158 22 C 9.259314 7.483811 7.588286 7.339738 7.878722 23 C 9.257275 7.670902 7.619830 7.537241 7.927624 24 C 8.368478 6.824734 6.587693 6.593359 6.867902 25 C 7.390792 5.626470 5.332561 5.231808 5.558167 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724552 3.582690 2.532715 3.619721 3.661286 28 C 4.385769 4.722856 3.806966 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848364 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585859 4.860543 5.904540 34 H 4.398167 2.662017 1.921868 2.469772 3.061719 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125481 5.740509 5.870849 4.948534 5.668841 37 H 8.625434 6.561859 6.816756 6.309106 7.040282 38 H 10.098942 8.346807 8.551132 8.270989 8.856983 39 H 8.615714 7.279916 6.927899 7.069102 7.210620 40 H 6.837803 5.136441 4.613953 4.607234 4.787271 41 H 4.019441 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434766 6.172652 6.057066 43 H 4.996349 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810000 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749115 10.280740 6.755625 27 C 4.868213 7.229869 6.544557 10.511701 7.359633 28 C 6.122551 8.522672 7.897233 11.845927 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869204 8.214725 7.958901 12.719311 9.088071 31 C 4.527934 6.853056 6.606900 11.479758 7.760381 32 H 6.768703 7.947572 7.061828 8.905565 7.158332 33 H 5.721196 7.616148 7.214116 11.288155 8.079308 34 H 2.422901 4.170343 3.155135 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407310 40 H 3.779867 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264540 9.746004 6.892771 42 H 7.638022 10.050822 9.622082 13.914805 10.608963 43 H 6.515102 8.776845 8.662129 13.614710 9.866077 44 H 3.376578 5.133015 5.001291 9.872369 6.121694 45 H 2.554309 3.921054 3.532125 8.118772 4.475663 46 H 2.763849 4.791630 4.182425 8.565465 5.078069 47 H 2.689320 4.480379 4.393034 9.430285 5.579061 48 H 3.434345 5.703684 5.399192 10.233746 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029845 9.069990 9.021705 7.912358 6.702395 27 C 8.693030 9.599566 9.351460 8.128496 7.044659 28 C 10.075788 10.982458 10.709934 9.465133 8.405905 29 C 10.838898 11.845218 11.698924 10.508769 9.368187 30 C 10.323005 11.429358 11.445988 10.350503 9.120794 31 C 8.969683 10.099954 10.178106 9.135056 7.873467 32 H 7.941608 8.390488 8.112809 7.341096 6.832639 33 H 9.098828 10.063514 10.119937 9.215109 8.157229 34 H 5.100701 5.995089 5.839871 4.722003 3.527771 35 H 6.800800 8.069977 8.397398 7.540826 6.166305 36 H 2.928280 4.248910 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243787 9.035668 8.656317 7.381285 6.398775 42 H 11.916179 12.911445 12.736226 11.525489 10.406912 43 H 11.054669 12.213224 12.312801 11.263157 10.000808 44 H 7.088507 8.245597 8.554957 7.776875 6.541035 45 H 5.419295 6.517934 6.812215 6.091263 4.901681 46 H 6.433150 7.420164 7.299485 6.144454 4.914599 47 H 6.774082 7.930465 8.086529 7.124206 5.812735 48 H 7.825949 8.928225 8.927637 7.816059 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616413 5.599617 6.417004 7.180003 7.193849 33 H 3.148716 3.672849 4.081459 4.071341 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335373 9.139806 10.509611 11.159115 10.518764 38 H 10.049409 10.624560 12.009668 12.843056 12.381088 39 H 8.133795 8.164813 9.447031 10.583121 10.566926 40 H 5.881160 6.106802 7.445575 8.456910 8.301534 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651434 4.732409 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923730 4.232048 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461388 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027109 4.973616 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850980 8.752868 8.539056 5.212961 5.205184 37 H 9.142002 8.404805 9.278345 5.630755 6.814905 38 H 11.035611 9.150794 10.906222 7.019726 8.938901 39 H 9.429004 7.387223 9.488366 5.010026 8.078560 40 H 7.113639 6.460515 7.566542 2.739822 5.624306 41 H 3.368901 5.262049 4.237067 3.170741 4.520414 42 H 3.389606 7.959816 4.838311 6.929723 6.060564 43 H 2.135761 7.983202 4.096214 6.552579 4.572748 44 H 2.806689 5.154059 2.676416 3.641912 2.556704 45 H 4.104507 4.599346 3.786180 2.555166 3.024890 46 H 4.246020 7.406214 6.245697 2.639172 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062408 7.870328 5.725513 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305423 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301679 4.959124 4.305556 0.000000 40 H 4.763511 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801418 10.082430 7.315670 5.415781 42 H 11.087559 12.242241 13.914589 11.558313 9.475473 43 H 9.723632 11.167247 13.133732 11.531789 9.223270 44 H 6.023660 7.103565 9.054919 8.290269 6.096532 45 H 4.826177 5.525968 7.338614 6.660595 4.587202 46 H 5.803037 6.868183 8.444832 6.372282 4.036950 47 H 5.371088 6.958208 8.858609 7.544194 5.157710 48 H 6.700422 8.105697 9.917319 8.081533 5.697118 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490510 6.393070 6.056208 4.762102 4.404145 47 H 4.891495 6.870120 5.981904 4.903612 4.822736 48 H 3.550662 5.128922 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561561950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000018 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2121 319. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000067 0.000000604 0.000000273 2 9 0.000000339 0.000001082 0.000000651 3 9 -0.000000339 0.000000455 -0.000000062 4 8 -0.000000087 -0.000000038 -0.000000045 5 7 0.000000542 -0.000000235 0.000000539 6 7 0.000000638 -0.000000498 0.000000121 7 7 0.000001141 -0.000000433 0.000000576 8 7 -0.000000130 0.000000009 -0.000000193 9 7 -0.000000403 -0.000002092 -0.000001094 10 6 0.000000867 -0.000000633 0.000000304 11 6 0.000000848 -0.000000192 0.000000544 12 6 0.000000475 0.000000236 0.000000387 13 6 -0.000000000 0.000000357 0.000000162 14 6 -0.000000170 0.000000623 0.000000143 15 6 -0.000000583 0.000000834 -0.000000064 16 6 -0.000000238 0.000000421 0.000000074 17 6 -0.000000124 0.000000176 0.000000038 18 6 -0.000000185 -0.000000058 -0.000000133 19 6 -0.000000630 -0.000001577 -0.000001180 20 6 -0.000000195 -0.000000540 -0.000000385 21 6 -0.000000094 -0.000000737 -0.000000242 22 6 -0.000000051 -0.000001179 -0.000000579 23 6 -0.000000200 -0.000001405 -0.000000684 24 6 -0.000000443 -0.000001151 -0.000000594 25 6 -0.000000344 -0.000000747 -0.000000596 26 6 0.000000001 0.000000557 0.000000222 27 6 -0.000000141 0.000000395 0.000000047 28 6 -0.000000205 0.000000641 0.000000093 29 6 -0.000000033 0.000000964 0.000000364 30 6 0.000000125 0.000001127 0.000000568 31 6 0.000000110 0.000000951 0.000000446 32 1 0.000000903 -0.000001058 0.000000213 33 1 0.000000834 0.000000251 0.000000640 34 1 -0.000000119 -0.000000145 -0.000000157 35 1 -0.000000011 0.000000898 0.000000340 36 1 -0.000000024 0.000000165 0.000000032 37 1 0.000000047 -0.000000581 -0.000000184 38 1 -0.000000083 -0.000001262 -0.000000562 39 1 -0.000000610 -0.000001270 -0.000000953 40 1 -0.000000473 -0.000000577 -0.000000592 41 1 -0.000000273 0.000000124 -0.000000133 42 1 -0.000000069 0.000001133 0.000000405 43 1 0.000000247 0.000001413 0.000000730 44 1 0.000000584 0.000000443 0.000000612 45 1 0.000000479 0.000000014 0.000000325 46 1 -0.000000699 0.000000538 -0.000000278 47 1 -0.000000696 0.000001006 -0.000000097 48 1 -0.000000596 0.000000990 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000048 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -2.55D-11 DEPred=-8.18D-12 R= 3.11D+00 Trust test= 3.11D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-4.47433537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791269D-03 Skip linear search -- no minimum in search direction. 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 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 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0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000032 0.000004 NO Predicted change in Energy=-1.891005D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964505 7.976747 6.695599 2 9 0 -1.994331 10.815306 2.800162 3 9 0 2.387423 9.359487 -0.035680 4 8 0 1.081004 8.426309 4.480074 5 7 0 1.111729 11.204389 5.090343 6 7 0 2.122925 10.931869 5.939931 7 7 0 2.690465 12.624058 4.552349 8 7 0 -0.489790 7.380857 6.490495 9 7 0 3.765629 4.212202 11.970149 10 6 0 3.042710 11.807981 5.577978 11 6 0 1.467091 12.210259 4.272037 12 6 0 -0.110320 10.433980 5.116345 13 6 0 -0.055215 9.193694 4.184461 14 6 0 -1.352952 8.343000 4.379189 15 6 0 -1.366360 7.119127 3.456262 16 6 0 -1.476128 7.894305 5.808613 17 6 0 -2.183977 7.277367 8.050631 18 6 0 -0.864732 7.031734 7.769227 19 6 0 2.980448 4.692249 11.259922 20 6 0 0.122831 6.437037 8.679357 21 6 0 -0.115435 6.360044 10.059233 22 6 0 0.815432 5.786372 10.908629 23 6 0 2.015160 5.281935 10.387160 24 6 0 2.268682 5.360024 9.011464 25 6 0 1.328022 5.933060 8.170803 26 6 0 0.069223 9.646552 2.735065 27 6 0 1.185619 9.289121 1.978590 28 6 0 1.300294 9.719480 0.666061 29 6 0 0.336643 10.505354 0.054530 30 6 0 -0.781844 10.868902 0.796896 31 6 0 -0.894628 10.438577 2.108513 32 1 0 4.000357 11.863004 6.078384 33 1 0 0.811881 12.606925 3.508973 34 1 0 0.897430 7.979333 5.329612 35 1 0 -2.211486 8.977563 4.142635 36 1 0 -2.733970 7.070040 8.957436 37 1 0 -1.029341 6.766634 10.479624 38 1 0 0.623681 5.733787 11.974865 39 1 0 3.197056 4.969418 8.608666 40 1 0 1.518868 5.987192 7.104872 41 1 0 1.958411 8.674979 2.423758 42 1 0 0.460280 10.822961 -0.974651 43 1 0 -1.568520 11.481844 0.371003 44 1 0 -0.941624 11.084360 4.839491 45 1 0 -0.251108 10.109713 6.148895 46 1 0 -0.485601 6.498873 3.638247 47 1 0 -2.260936 6.517514 3.635837 48 1 0 -1.365851 7.427494 2.407929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916613 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634307 4.241120 4.792660 0.000000 5 N 5.441526 3.878650 5.595281 2.844486 0.000000 6 N 5.931755 5.179144 6.184680 3.081333 1.348549 7 N 7.626907 5.318746 5.639084 4.496297 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375464 9 N 9.342771 12.683327 13.135217 9.003728 10.161967 10 C 7.212078 5.837247 6.159357 4.060713 2.081057 11 C 6.590548 4.011702 5.246936 3.809281 1.344500 12 C 4.083921 3.009919 5.825515 2.419677 1.444856 13 C 4.031221 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874923 2.437470 3.842908 15 C 3.712531 3.806121 5.594977 2.957449 5.049803 16 C 1.734592 4.225111 7.157482 2.930353 4.262578 17 C 1.713029 6.334067 9.519525 4.972831 5.920007 18 C 2.540625 6.346891 8.769922 4.068078 5.337964 19 C 8.183119 11.567532 12.236234 7.969782 9.163175 20 C 3.979654 7.629977 9.466835 4.744394 6.048685 21 C 4.695207 8.722025 10.824427 6.068602 7.047232 22 C 6.069208 9.946466 11.619648 6.954575 7.955825 23 C 6.759194 10.210620 11.198242 6.756730 7.996744 24 C 6.292592 9.301271 9.892452 5.598765 7.132343 25 C 4.977818 7.982365 8.955953 4.460806 6.109249 26 C 5.260950 2.372442 3.624015 2.357488 3.010151 27 C 6.418414 3.621645 2.346607 2.648172 3.654685 28 C 7.588212 4.075509 1.343088 4.033247 4.670630 29 C 7.835511 3.614970 2.350925 4.945901 5.142842 30 C 6.922664 2.342237 3.607737 4.796067 4.704450 31 C 5.602353 1.352646 4.066185 3.684650 3.674677 32 H 7.999578 6.912358 6.800804 4.784150 3.123167 33 H 6.771575 3.403989 5.058927 4.300350 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241012 35 H 2.843642 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244730 10.599357 6.036577 6.843730 37 H 4.419058 8.734820 11.356442 6.572874 7.302205 38 H 6.765841 10.809764 12.669242 7.976886 8.806947 39 H 7.118194 9.739796 9.728974 5.785589 7.456678 40 H 4.922039 7.360963 7.944447 3.609789 5.607426 41 H 6.555247 4.510749 2.588713 2.249471 3.771666 42 H 8.869207 4.502709 2.595631 5.990265 6.111794 43 H 7.364442 2.554682 4.507690 5.765478 5.434417 44 H 4.146619 2.310724 6.150206 3.359381 2.072098 45 H 3.494418 3.840664 6.765623 2.719068 2.043568 46 H 4.204341 4.648682 5.471299 2.622581 5.177057 47 H 3.462155 4.386394 6.569939 3.940152 5.954599 48 H 4.608849 3.467867 4.877590 3.358350 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442869 6.431298 0.000000 9 N 9.176923 11.266723 7.627291 0.000000 10 C 1.320828 1.357194 5.736782 9.953808 0.000000 11 C 2.201424 1.321532 5.663397 11.336362 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293512 4.409252 2.965303 10.001552 4.286435 14 C 4.606504 5.891237 2.475556 10.044204 5.724075 15 C 5.734172 6.925569 3.169139 10.357306 6.776941 16 C 4.711392 6.427228 1.304398 8.888105 5.982470 17 C 6.029912 8.036496 2.305430 7.756008 7.345660 18 C 5.242468 7.366262 1.377543 6.858406 6.548450 19 C 8.244423 10.391787 6.482176 1.162487 9.106151 20 C 5.631017 7.867921 2.461142 5.389728 6.855019 21 C 6.548319 8.799814 3.730696 4.829852 7.728877 22 C 7.271426 9.522185 4.875028 3.508347 8.344841 23 C 7.191051 9.402544 5.085691 2.591201 8.171497 24 C 6.364041 8.533921 4.248319 3.508869 7.346025 25 C 5.531433 7.727802 2.867751 4.830973 6.646622 26 C 4.017574 4.363367 4.421439 11.335005 4.647102 27 C 4.389691 4.473322 5.177427 11.500557 4.769595 28 C 5.473602 5.047018 6.526683 12.813680 5.614694 29 C 6.165279 5.500887 7.201882 13.904807 6.287139 30 C 5.906983 5.407488 6.683473 13.777980 6.194177 31 C 4.901911 4.858144 5.358667 12.559363 5.423568 32 H 2.100222 2.150303 6.357743 9.659335 1.081906 33 H 3.230202 2.148954 6.155941 12.279556 3.145742 34 H 3.254504 5.039106 1.905309 8.155646 4.395732 35 H 5.082981 6.123227 3.320565 10.940957 6.138245 36 H 6.899890 8.926164 3.349440 7.712876 8.199929 37 H 6.920605 9.125731 4.072043 5.633695 8.125448 38 H 8.104827 10.336401 5.833608 3.490999 9.147005 39 H 6.620175 8.677780 4.888202 3.492308 7.481632 40 H 5.115838 7.206664 2.520807 5.645303 6.207663 41 H 4.181399 4.545551 4.920040 10.691866 4.576081 42 H 7.112503 6.226187 8.275211 14.906217 7.111692 43 H 6.703894 6.076780 7.445128 14.691529 6.962930 44 H 3.259706 3.955400 4.079939 10.964993 4.116298 45 H 2.521038 4.186137 2.760492 9.208789 3.749572 46 H 5.635034 6.959947 2.985503 9.629247 6.663194 47 H 6.634276 7.914939 3.468629 10.540147 7.738838 48 H 6.076779 6.932281 4.175763 11.318402 6.976624 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380052 1.552339 0.000000 14 C 4.787465 2.541600 1.563881 0.000000 15 C 5.883329 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965571 2.518983 1.503247 2.479214 17 C 7.207044 4.782707 4.811570 3.912245 4.669236 18 C 6.669697 4.379748 4.263794 3.667443 4.342918 19 C 10.375030 8.959010 8.918542 8.913519 9.256435 20 C 7.386582 5.359568 5.275884 4.929714 5.473907 21 C 8.379799 6.405398 6.522741 6.142187 6.763154 22 C 9.259338 7.483838 7.588300 7.339743 7.878720 23 C 9.257256 7.670901 7.619828 7.537242 7.927629 24 C 8.368418 6.824707 6.587676 6.593356 6.867913 25 C 7.390734 5.626439 5.332542 5.231804 5.558178 26 C 3.299835 2.514513 1.523586 2.534754 2.994813 27 C 3.724537 3.582691 2.532715 3.619719 3.661282 28 C 4.385757 4.722857 3.806967 4.766732 4.653827 29 C 4.687428 5.082012 4.350900 5.121834 5.092989 30 C 4.351270 4.392920 3.848364 4.420313 4.634081 31 C 3.660248 3.108411 2.562013 3.123696 3.613545 32 H 3.130640 4.457050 5.211509 6.628394 7.627683 33 H 1.081162 2.855835 3.585845 4.860539 5.904527 34 H 4.398149 2.662017 1.921868 2.469773 3.061722 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125498 5.740523 5.870854 4.948533 5.668834 37 H 8.625506 6.561919 6.816789 6.309117 7.040273 38 H 10.098990 8.346848 8.551155 8.270996 8.856976 39 H 8.615619 7.279868 6.927868 7.069095 7.210636 40 H 6.837704 5.136381 4.613912 4.607225 4.787292 41 H 4.019421 3.824103 2.724671 3.859929 3.813246 42 H 5.519602 6.130019 5.434767 6.172651 6.057062 43 H 4.996358 5.073721 4.697679 5.095524 5.347242 44 H 2.718742 1.091196 2.188471 2.810005 4.220995 45 H 3.299559 1.091388 2.176342 2.732617 4.175843 46 H 6.069153 4.220269 2.783099 2.168432 1.092506 47 H 6.834492 4.706991 3.511144 2.170117 1.092910 48 H 5.863045 4.236842 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227520 1.371106 0.000000 19 C 7.735050 6.607093 5.695924 0.000000 20 C 3.594645 2.534328 1.468769 4.227242 0.000000 21 C 4.719451 3.025695 2.501347 3.715869 1.402411 22 C 5.975349 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203256 4.267217 1.428714 2.798528 24 C 5.541158 4.942224 3.762452 2.451143 2.423824 25 C 4.158086 3.762412 2.485260 3.716555 1.401822 26 C 3.860723 6.240609 5.749116 10.280736 6.755626 27 C 4.868212 7.229870 6.544557 10.511697 7.359632 28 C 6.122550 8.522672 7.897233 11.845922 8.739209 29 C 6.573673 8.983933 8.545519 12.897391 9.538583 30 C 5.869205 8.214729 7.958903 12.719308 9.088072 31 C 4.527936 6.853060 6.606903 11.479756 7.760383 32 H 6.768695 7.947566 7.061813 8.905520 7.158309 33 H 5.721199 7.616168 7.214122 11.288135 8.079306 34 H 2.422901 4.170344 3.155135 7.093128 3.768219 35 H 2.118887 4.261908 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603779 2.939274 37 H 4.825930 2.737524 2.728300 4.581523 2.162659 38 H 6.862922 5.066083 4.646227 2.674003 3.406726 39 H 6.183357 5.881628 4.632054 2.674491 3.407310 40 H 3.779863 4.033618 2.685886 4.591028 2.151809 41 H 4.884952 7.125616 6.264538 9.745999 6.892769 42 H 7.638022 10.050824 9.622083 13.914800 10.608962 43 H 6.515104 8.776850 8.662132 13.614708 9.866078 44 H 3.376588 5.133036 5.001305 9.872369 6.121704 45 H 2.554310 3.921067 3.532134 8.118773 4.475670 46 H 2.763849 4.791625 4.182425 8.565472 5.078071 47 H 2.689318 4.480369 4.393031 9.430290 5.579061 48 H 3.434345 5.703679 5.399192 10.233751 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789600 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029862 9.070004 9.021703 7.912340 6.702377 27 C 8.693045 9.599578 9.351456 8.128477 7.044638 28 C 10.075802 10.982469 10.709931 9.465114 8.405885 29 C 10.838914 11.845231 11.698922 10.508751 9.368169 30 C 10.323022 11.429372 11.445986 10.350486 9.120777 31 C 8.969700 10.099968 10.178105 9.135040 7.873450 32 H 7.941629 8.390499 8.112770 7.341009 6.832557 33 H 9.098865 10.063541 10.119922 9.215055 8.157177 34 H 5.100716 5.995100 5.839869 4.721985 3.527748 35 H 6.800807 8.069982 8.397398 7.540821 6.166300 36 H 2.928272 4.248907 5.272159 5.287116 4.290838 37 H 1.085021 2.132639 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873847 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243800 9.035679 8.656313 7.381264 6.398753 42 H 11.916194 12.911457 12.736223 11.525471 10.406894 43 H 11.054687 12.213238 12.312800 11.263141 10.000792 44 H 7.088544 8.245627 8.554961 7.776853 6.541012 45 H 5.419333 6.517964 6.812217 6.091238 4.901652 46 H 6.433145 7.420162 7.299491 6.144470 4.914615 47 H 6.774067 7.930455 8.086533 7.124225 5.812755 48 H 7.825947 8.928224 8.927642 7.816069 6.534601 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616427 5.599637 6.417030 7.180030 7.193872 33 H 3.148695 3.672816 4.081425 4.071318 3.593890 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294807 8.306130 9.593838 10.024559 9.210676 37 H 8.335404 9.139834 10.509639 11.159145 10.518796 38 H 10.049431 10.624580 12.009688 12.843077 12.381111 39 H 8.133763 8.164779 9.446998 10.583089 10.566896 40 H 5.881122 6.106763 7.445538 8.456876 8.301501 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741845 3.991592 4.930174 4.986488 4.051484 45 H 3.459966 4.486536 5.711444 6.135411 5.431569 46 H 3.321362 3.651427 4.732401 5.437922 5.220937 47 H 4.003987 4.723031 5.635115 5.956177 5.402026 48 H 2.662832 3.187473 3.923727 4.232043 3.844448 31 32 33 34 35 31 C 0.000000 32 H 6.461405 0.000000 33 H 3.094381 4.161930 0.000000 34 H 4.431121 5.027098 4.973596 0.000000 35 H 2.829545 7.117576 4.765978 3.474297 0.000000 36 H 7.850985 8.752862 8.539081 5.212963 5.205184 37 H 9.142035 8.404865 9.278419 5.630782 6.814918 38 H 11.035634 9.150833 10.906272 7.019744 8.938909 39 H 9.428975 7.387093 9.488279 5.009996 8.078551 40 H 7.113606 6.460390 7.566451 2.739773 5.624296 41 H 3.368901 5.262067 4.237030 3.170741 4.520414 42 H 3.389606 7.959846 4.838289 6.929723 6.060565 43 H 2.135761 7.983224 4.096214 6.552580 4.572749 44 H 2.806686 5.154058 2.676427 3.641914 2.556707 45 H 4.104504 4.599342 3.786185 2.555168 3.024884 46 H 4.246016 7.406212 6.245676 2.639176 3.062187 47 H 4.424280 8.587438 6.821967 3.870538 2.512197 48 H 3.062404 7.870335 5.725497 3.736737 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305400 0.000000 38 H 4.707895 2.456624 0.000000 39 H 6.301692 4.959123 4.305556 0.000000 40 H 4.763526 4.299983 4.958065 2.472565 0.000000 41 H 8.202635 8.801445 10.082449 7.315634 5.415739 42 H 11.087561 12.242270 13.914610 11.558282 9.475440 43 H 9.723637 11.167280 13.133755 11.531760 9.223240 44 H 6.023682 7.103629 9.054965 8.290227 6.096482 45 H 4.826191 5.526033 7.338659 6.660551 4.587144 46 H 5.803031 6.868172 8.444825 6.372304 4.036979 47 H 5.371076 6.958183 8.858591 7.544223 5.157747 48 H 6.700415 8.105692 9.917316 8.081547 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986478 4.529722 0.000000 45 H 4.562574 7.194422 6.082956 1.772368 0.000000 46 H 3.490503 6.393063 6.056203 4.762104 4.404146 47 H 4.891491 6.870116 5.981903 4.903617 4.822734 48 H 3.550660 5.128918 4.541794 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564155400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000029 -0.000008 0.000014 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2840 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3634 724. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000118 0.000000656 0.000000194 2 9 0.000000284 0.000001093 0.000000657 3 9 -0.000000364 0.000000478 -0.000000058 4 8 -0.000000177 0.000000010 -0.000000171 5 7 0.000000766 -0.000000038 0.000000214 6 7 0.000000733 -0.000000574 0.000000439 7 7 0.000000759 -0.000000466 0.000000404 8 7 -0.000000301 0.000000069 -0.000000082 9 7 -0.000000475 -0.000002044 -0.000001161 10 6 0.000000858 -0.000000847 0.000000327 11 6 0.000000840 0.000000088 0.000000593 12 6 0.000000429 0.000000079 0.000000403 13 6 0.000000094 0.000000310 0.000000151 14 6 -0.000000150 0.000000656 0.000000149 15 6 -0.000000540 0.000000758 -0.000000095 16 6 0.000000069 0.000000370 0.000000059 17 6 -0.000000002 0.000000190 0.000000040 18 6 -0.000000110 -0.000000170 -0.000000143 19 6 -0.000000229 -0.000001859 -0.000000812 20 6 -0.000000228 -0.000000516 -0.000000304 21 6 -0.000000092 -0.000000695 -0.000000441 22 6 -0.000000193 -0.000001063 -0.000000538 23 6 -0.000000422 -0.000001272 -0.000000775 24 6 -0.000000479 -0.000001135 -0.000000917 25 6 -0.000000410 -0.000000763 -0.000000555 26 6 0.000000027 0.000000567 0.000000241 27 6 -0.000000189 0.000000434 0.000000054 28 6 -0.000000155 0.000000579 0.000000165 29 6 -0.000000057 0.000001000 0.000000347 30 6 0.000000129 0.000001142 0.000000494 31 6 0.000000212 0.000000885 0.000000514 32 1 0.000000938 -0.000001058 0.000000232 33 1 0.000000876 0.000000201 0.000000744 34 1 -0.000000193 -0.000000099 -0.000000144 35 1 -0.000000027 0.000000892 0.000000349 36 1 0.000000004 0.000000152 0.000000080 37 1 0.000000072 -0.000000525 -0.000000179 38 1 -0.000000031 -0.000001242 -0.000000514 39 1 -0.000000588 -0.000001343 -0.000000929 40 1 -0.000000513 -0.000000624 -0.000000578 41 1 -0.000000268 0.000000137 -0.000000151 42 1 -0.000000063 0.000001131 0.000000402 43 1 0.000000234 0.000001415 0.000000734 44 1 0.000000617 0.000000448 0.000000564 45 1 0.000000484 0.000000046 0.000000384 46 1 -0.000000731 0.000000548 -0.000000289 47 1 -0.000000722 0.000000996 -0.000000094 48 1 -0.000000599 0.000000999 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000606 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 0.000000049 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= -1.36D-12 DEPred=-1.89D-11 R= 7.21D-02 Trust test= 7.21D-02 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.76215946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 -0.00000 0.00000 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0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.004588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976750 6.695597 2 9 0 -1.994332 10.815296 2.800161 3 9 0 2.387438 9.359506 -0.035672 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111718 11.204395 5.090343 6 7 0 2.122927 10.931874 5.939914 7 7 0 2.690429 12.624093 4.552352 8 7 0 -0.489787 7.380848 6.490491 9 7 0 3.765617 4.212180 11.970150 10 6 0 3.042698 11.808002 5.577964 11 6 0 1.467057 12.210284 4.272050 12 6 0 -0.110323 10.433973 5.116348 13 6 0 -0.055211 9.193690 4.184461 14 6 0 -1.352946 8.342991 4.379185 15 6 0 -1.366346 7.119117 3.456259 16 6 0 -1.476123 7.894297 5.808609 17 6 0 -2.183972 7.277373 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980439 4.692231 11.259923 20 6 0 0.122832 6.437034 8.679357 21 6 0 -0.115410 6.360095 10.059239 22 6 0 0.815454 5.786419 10.908636 23 6 0 2.015154 5.281923 10.387161 24 6 0 2.268653 5.359959 9.011456 25 6 0 1.327997 5.933001 8.170796 26 6 0 0.069229 9.646552 2.735066 27 6 0 1.185629 9.289128 1.978594 28 6 0 1.300305 9.719492 0.666066 29 6 0 0.336651 10.505361 0.054535 30 6 0 -0.781839 10.868902 0.796898 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000350 11.863030 6.078358 33 1 0 0.811832 12.606955 3.509001 34 1 0 0.897435 7.979329 5.329611 35 1 0 -2.211481 8.977551 4.142628 36 1 0 -2.733963 7.070049 8.957438 37 1 0 -1.029294 6.766733 10.479634 38 1 0 0.623722 5.733875 11.974878 39 1 0 3.197006 4.969308 8.608654 40 1 0 1.518823 5.987093 7.104858 41 1 0 1.958423 8.674989 2.423762 42 1 0 0.460290 10.822972 -0.974646 43 1 0 -1.568517 11.481841 0.371004 44 1 0 -0.941634 11.084347 4.839497 45 1 0 -0.251105 10.109704 6.148898 46 1 0 -0.485586 6.498866 3.638247 47 1 0 -2.260922 6.517502 3.635830 48 1 0 -1.365833 7.427485 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710065 5.418595 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441515 3.878643 5.595275 2.844493 0.000000 6 N 5.931755 5.179137 6.184654 3.081329 1.348549 7 N 7.626894 5.318731 5.639087 4.496316 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375471 9 N 9.342770 12.683329 13.135224 9.003733 10.161988 10 C 7.212074 5.837235 6.159335 4.060719 2.081057 11 C 6.590530 4.011690 5.246952 3.809302 1.344500 12 C 4.083907 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842909 15 C 3.712538 3.806123 5.594982 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972829 5.919998 18 C 2.540625 6.346887 8.769923 4.068077 5.337965 19 C 8.183118 11.567534 12.236240 7.969787 9.163193 20 C 3.979654 7.629975 9.466838 4.744395 6.048690 21 C 4.695207 8.722006 10.824415 6.068586 7.047200 22 C 6.069209 9.946451 11.619638 6.954562 7.955802 23 C 6.759192 10.210620 11.198247 6.756733 7.996759 24 C 6.292589 9.301286 9.892473 5.598786 7.132395 25 C 4.977815 7.982380 8.955974 4.460830 6.109302 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648171 3.654681 28 C 7.588211 4.075509 1.343088 4.033246 4.670624 29 C 7.835508 3.614969 2.350925 4.945901 5.142834 30 C 6.922659 2.342237 3.607737 4.796067 4.704442 31 C 5.602347 1.352646 4.066184 3.684650 3.674670 32 H 7.999580 6.912346 6.800771 4.784153 3.123166 33 H 6.771549 3.403975 5.058968 4.300378 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241021 35 H 2.843640 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036575 6.843720 37 H 4.419060 8.734785 11.356416 6.572844 7.302139 38 H 6.765843 10.809740 12.669223 7.976865 8.806904 39 H 7.118190 9.739823 9.729009 5.785625 7.456759 40 H 4.922033 7.360994 7.944485 3.609839 5.607517 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111786 43 H 7.364435 2.554682 4.507690 5.765478 5.434408 44 H 4.146595 2.310726 6.150209 3.359381 2.072097 45 H 3.494408 3.840669 6.765620 2.719066 2.043569 46 H 4.204348 4.648685 5.471308 2.622580 5.177061 47 H 3.462167 4.386394 6.569944 3.940151 5.954601 48 H 4.608856 3.467871 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442882 6.431313 0.000000 9 N 9.176952 11.266766 7.627291 0.000000 10 C 1.320828 1.357194 5.736798 9.953852 0.000000 11 C 2.201424 1.321532 5.663407 11.336392 2.085638 12 C 2.431784 3.599851 3.369546 10.035348 3.470243 13 C 3.293506 4.409257 2.965304 10.001555 4.286434 14 C 4.606505 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169136 10.357300 6.776942 16 C 4.711399 6.427232 1.304397 8.888105 5.982476 17 C 6.029916 8.036489 2.305430 7.756006 7.345662 18 C 5.242477 7.366269 1.377543 6.858406 6.548462 19 C 8.244450 10.391826 6.482176 1.162487 9.106192 20 C 5.631031 7.867937 2.461142 5.389728 6.855039 21 C 6.548294 8.799785 3.730691 4.829853 7.728853 22 C 7.271410 9.522167 4.875024 3.508347 8.344828 23 C 7.191075 9.402577 5.085690 2.591201 8.171532 24 C 6.364106 8.533999 4.248323 3.508869 7.346106 25 C 5.531499 7.727876 2.867756 4.830973 6.646700 26 C 4.017559 4.363367 4.421440 11.335010 4.647090 27 C 4.389670 4.473326 5.177429 11.500562 4.769580 28 C 5.473578 5.047017 6.526685 12.813686 5.614673 29 C 6.165257 5.500878 7.201883 13.904813 6.287116 30 C 5.906966 5.407474 6.683474 13.777984 6.194157 31 C 4.901897 4.858133 5.358667 12.559367 5.423553 32 H 2.100222 2.150303 6.357762 9.659389 1.081906 33 H 3.230202 2.148954 6.155948 12.279581 3.145742 34 H 3.254508 5.039126 1.905310 8.155650 4.395744 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899893 8.926154 3.349440 7.712871 8.199930 37 H 6.920545 9.125660 4.072034 5.633697 8.125384 38 H 8.104788 10.336357 5.833603 3.491000 9.146965 39 H 6.620273 8.677899 4.888208 3.492308 7.481753 40 H 5.115946 7.206783 2.520817 5.645304 6.207784 41 H 4.181377 4.545564 4.920043 10.691872 4.576069 42 H 7.112480 6.226176 8.275212 14.906223 7.111667 43 H 6.703878 6.076762 7.445128 14.691532 6.962910 44 H 3.259708 3.955395 4.079933 10.964994 4.116297 45 H 2.521044 4.186136 2.760491 9.208790 3.749575 46 H 5.635031 6.959962 2.985499 9.629239 6.663198 47 H 6.634276 7.914944 3.468627 10.540140 7.738840 48 H 6.076771 6.932285 4.175760 11.318396 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207031 4.782694 4.811566 3.912246 4.669242 18 C 6.669697 4.379741 4.263791 3.667442 4.342919 19 C 10.375057 8.959013 8.918545 8.913519 9.256430 20 C 7.386590 5.359563 5.275883 4.929713 5.473906 21 C 8.379766 6.405364 6.522722 6.142181 6.763158 22 C 9.259315 7.483811 7.588286 7.339738 7.878722 23 C 9.257277 7.670902 7.619830 7.537241 7.927624 24 C 8.368481 6.824735 6.587694 6.593359 6.867902 25 C 7.390794 5.626470 5.332562 5.231808 5.558167 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724553 3.582690 2.532715 3.619721 3.661287 28 C 4.385769 4.722856 3.806966 4.766733 4.653832 29 C 4.687432 5.082012 4.350900 5.121834 5.092993 30 C 4.351266 4.392920 3.848365 4.420314 4.634084 31 C 3.660244 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585859 4.860542 5.904541 34 H 4.398168 2.662017 1.921867 2.469772 3.061719 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125481 5.740509 5.870849 4.948534 5.668841 37 H 8.625434 6.561858 6.816755 6.309105 7.040282 38 H 10.098943 8.346806 8.551132 8.270989 8.856983 39 H 8.615717 7.279917 6.927899 7.069102 7.210620 40 H 6.837806 5.136442 4.613953 4.607234 4.787271 41 H 4.019442 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434766 6.172652 6.057066 43 H 4.996348 5.073721 4.697679 5.095524 5.347245 44 H 2.718735 1.091196 2.188471 2.810000 4.220992 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069169 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749115 10.280740 6.755625 27 C 4.868213 7.229870 6.544557 10.511702 7.359634 28 C 6.122551 8.522672 7.897233 11.845927 8.739210 29 C 6.573673 8.983931 8.545518 12.897396 9.538583 30 C 5.869204 8.214725 7.958901 12.719311 9.088072 31 C 4.527934 6.853055 6.606900 11.479759 7.760381 32 H 6.768704 7.947574 7.061830 8.905570 7.158336 33 H 5.721195 7.616147 7.214116 11.288157 8.079309 34 H 2.422901 4.170343 3.155135 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825923 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407309 40 H 3.779867 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125618 6.264540 9.746005 6.892772 42 H 7.638022 10.050822 9.622082 13.914805 10.608963 43 H 6.515102 8.776845 8.662129 13.614711 9.866077 44 H 3.376577 5.133014 5.001291 9.872368 6.121694 45 H 2.554309 3.921054 3.532125 8.118772 4.475663 46 H 2.763849 4.791631 4.182425 8.565465 5.078069 47 H 2.689320 4.480379 4.393035 9.430284 5.579061 48 H 3.434345 5.703685 5.399192 10.233746 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029845 9.069990 9.021705 7.912358 6.702396 27 C 8.693030 9.599566 9.351460 8.128497 7.044659 28 C 10.075788 10.982458 10.709935 9.465134 8.405905 29 C 10.838898 11.845218 11.698925 10.508770 9.368188 30 C 10.323005 11.429358 11.445988 10.350503 9.120795 31 C 8.969683 10.099954 10.178107 9.135057 7.873468 32 H 7.941611 8.390492 8.112814 7.341101 6.832643 33 H 9.098828 10.063515 10.119938 9.215112 8.157231 34 H 5.100701 5.995089 5.839871 4.722003 3.527771 35 H 6.800800 8.069977 8.397398 7.540826 6.166306 36 H 2.928280 4.248910 5.272154 5.287105 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243788 9.035669 8.656318 7.381286 6.398776 42 H 11.916179 12.911445 12.736227 11.525490 10.406913 43 H 11.054669 12.213224 12.312801 11.263158 10.000808 44 H 7.088506 8.245596 8.554957 7.776876 6.541035 45 H 5.419295 6.517933 6.812215 6.091264 4.901682 46 H 6.433151 7.420164 7.299485 6.144454 4.914599 47 H 6.774082 7.930465 8.086528 7.124206 5.812735 48 H 7.825949 8.928225 8.927637 7.816058 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616412 5.599615 6.417001 7.180000 7.193847 33 H 3.148717 3.672852 4.081461 4.071342 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294804 8.306129 9.593837 10.024557 9.210672 37 H 8.335372 9.139805 10.509611 11.159115 10.518764 38 H 10.049409 10.624560 12.009668 12.843056 12.381088 39 H 8.133795 8.164814 9.447032 10.583122 10.566927 40 H 5.881161 6.106803 7.445576 8.456911 8.301534 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459967 4.486534 5.711443 6.135411 5.431571 46 H 3.321367 3.651434 4.732409 5.437929 5.220943 47 H 4.003989 4.723035 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461387 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027110 4.973617 0.000000 35 H 2.829544 7.117576 4.765971 3.474297 0.000000 36 H 7.850980 8.752870 8.539055 5.212961 5.205184 37 H 9.142002 8.404807 9.278343 5.630755 6.814904 38 H 11.035611 9.150797 10.906222 7.019726 8.938901 39 H 9.429005 7.387229 9.488370 5.010027 8.078560 40 H 7.113640 6.460519 7.566545 2.739823 5.624306 41 H 3.368901 5.262047 4.237070 3.170741 4.520414 42 H 3.389606 7.959812 4.838312 6.929723 6.060564 43 H 2.135761 7.983199 4.096214 6.552579 4.572748 44 H 2.806689 5.154059 2.676415 3.641912 2.556703 45 H 4.104507 4.599347 3.786179 2.555165 3.024891 46 H 4.246021 7.406214 6.245698 2.639172 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062408 7.870328 5.725513 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305423 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301678 4.959124 4.305556 0.000000 40 H 4.763511 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801418 10.082430 7.315671 5.415782 42 H 11.087559 12.242240 13.914589 11.558314 9.475474 43 H 9.723632 11.167246 13.133732 11.531789 9.223271 44 H 6.023659 7.103563 9.054918 8.290270 6.096533 45 H 4.826177 5.525966 7.338613 6.660596 4.587203 46 H 5.803037 6.868183 8.444832 6.372281 4.036949 47 H 5.371088 6.958209 8.858610 7.544193 5.157709 48 H 6.700422 8.105697 9.917319 8.081532 5.697118 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986482 4.529726 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490511 6.393071 6.056208 4.762102 4.404145 47 H 4.891496 6.870120 5.981904 4.903612 4.822737 48 H 3.550662 5.128923 4.541799 4.411930 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561148447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000030 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3248 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000000 0.000000615 0.000000301 2 9 0.000000357 0.000001074 0.000000647 3 9 -0.000000321 0.000000446 -0.000000071 4 8 -0.000000087 -0.000000043 -0.000000008 5 7 0.000000666 -0.000000338 0.000000752 6 7 0.000000429 -0.000000409 -0.000000150 7 7 0.000001382 -0.000000295 0.000000580 8 7 -0.000000167 0.000000009 -0.000000159 9 7 -0.000000503 -0.000002032 -0.000001185 10 6 0.000000851 -0.000000694 0.000000400 11 6 0.000000613 -0.000000417 0.000000569 12 6 0.000000573 0.000000374 0.000000400 13 6 -0.000000025 0.000000386 0.000000162 14 6 -0.000000175 0.000000625 0.000000110 15 6 -0.000000595 0.000000841 -0.000000067 16 6 -0.000000132 0.000000358 0.000000177 17 6 -0.000000119 0.000000158 0.000000063 18 6 -0.000000151 -0.000000002 -0.000000302 19 6 -0.000000250 -0.000001802 -0.000000837 20 6 -0.000000195 -0.000000551 -0.000000386 21 6 -0.000000114 -0.000000725 -0.000000275 22 6 -0.000000247 -0.000001103 -0.000000508 23 6 -0.000000335 -0.000001325 -0.000000825 24 6 -0.000000415 -0.000001126 -0.000000793 25 6 -0.000000402 -0.000000708 -0.000000624 26 6 -0.000000021 0.000000555 0.000000220 27 6 -0.000000150 0.000000390 0.000000069 28 6 -0.000000211 0.000000656 0.000000075 29 6 -0.000000041 0.000000966 0.000000363 30 6 0.000000120 0.000001123 0.000000593 31 6 0.000000117 0.000000946 0.000000439 32 1 0.000000940 -0.000001040 0.000000218 33 1 0.000000820 0.000000295 0.000000583 34 1 -0.000000110 -0.000000149 -0.000000171 35 1 -0.000000017 0.000000900 0.000000335 36 1 -0.000000036 0.000000170 0.000000021 37 1 0.000000061 -0.000000602 -0.000000177 38 1 -0.000000065 -0.000001285 -0.000000520 39 1 -0.000000565 -0.000001286 -0.000000938 40 1 -0.000000459 -0.000000578 -0.000000558 41 1 -0.000000272 0.000000121 -0.000000134 42 1 -0.000000069 0.000001133 0.000000403 43 1 0.000000251 0.000001412 0.000000728 44 1 0.000000581 0.000000423 0.000000624 45 1 0.000000474 0.000000009 0.000000273 46 1 -0.000000695 0.000000537 -0.000000275 47 1 -0.000000695 0.000001004 -0.000000098 48 1 -0.000000596 0.000000985 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000609 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 0.000000067 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= 3.55D-11 DEPred=-2.00D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-8.42208063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23715 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 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2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000045 0.000004 NO Predicted change in Energy=-3.525478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964508 7.976744 6.695599 2 9 0 -1.994332 10.815309 2.800162 3 9 0 2.387418 9.359482 -0.035683 4 8 0 1.081002 8.426309 4.480073 5 7 0 1.111733 11.204385 5.090344 6 7 0 2.122923 10.931865 5.939938 7 7 0 2.690479 12.624044 4.552351 8 7 0 -0.489791 7.380860 6.490495 9 7 0 3.765634 4.212212 11.970149 10 6 0 3.042715 11.807970 5.577986 11 6 0 1.467104 12.210250 4.272035 12 6 0 -0.110320 10.433982 5.116344 13 6 0 -0.055216 9.193695 4.184461 14 6 0 -1.352955 8.343003 4.379190 15 6 0 -1.366366 7.119130 3.456262 16 6 0 -1.476129 7.894307 5.808614 17 6 0 -2.183979 7.277363 8.050630 18 6 0 -0.864733 7.031734 7.769227 19 6 0 2.980452 4.692257 11.259923 20 6 0 0.122831 6.437038 8.679357 21 6 0 -0.115442 6.360028 10.059231 22 6 0 0.815425 5.786359 10.908627 23 6 0 2.015163 5.281940 10.387160 24 6 0 2.268692 5.360046 9.011466 25 6 0 1.328031 5.933080 8.170805 26 6 0 0.069221 9.646552 2.735064 27 6 0 1.185616 9.289118 1.978588 28 6 0 1.300290 9.719477 0.666059 29 6 0 0.336639 10.505351 0.054528 30 6 0 -0.781846 10.868902 0.796895 31 6 0 -0.894630 10.438578 2.108512 32 1 0 4.000359 11.862991 6.078397 33 1 0 0.811900 12.606915 3.508965 34 1 0 0.897428 7.979334 5.329612 35 1 0 -2.211488 8.977568 4.142637 36 1 0 -2.733972 7.070034 8.957434 37 1 0 -1.029356 6.766604 10.479620 38 1 0 0.623668 5.733760 11.974861 39 1 0 3.197073 4.969455 8.608670 40 1 0 1.518883 5.987224 7.104876 41 1 0 1.958407 8.674975 2.423756 42 1 0 0.460276 10.822958 -0.974654 43 1 0 -1.568521 11.481845 0.371002 44 1 0 -0.941620 11.084366 4.839488 45 1 0 -0.251110 10.109716 6.148893 46 1 0 -0.485606 6.498876 3.638245 47 1 0 -2.260942 6.517518 3.635839 48 1 0 -1.365858 7.427498 2.407929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916617 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634308 4.241120 4.792660 0.000000 5 N 5.441530 3.878653 5.595283 2.844482 0.000000 6 N 5.931755 5.179147 6.184691 3.081333 1.348549 7 N 7.626912 5.318753 5.639084 4.496290 2.190276 8 N 2.553697 5.260954 7.401640 2.757200 4.375459 9 N 9.342772 12.683326 13.135215 9.003727 10.161958 10 C 7.212078 5.837253 6.159366 4.060709 2.081057 11 C 6.590555 4.011709 5.246932 3.809273 1.344500 12 C 4.083927 3.009919 5.825515 2.419677 1.444856 13 C 4.031224 2.882028 4.878889 1.402590 2.495049 14 C 2.845523 3.002831 5.874923 2.437470 3.842907 15 C 3.712527 3.806120 5.594975 2.957450 5.049802 16 C 1.734592 4.225112 7.157481 2.930352 4.262577 17 C 1.713029 6.334070 9.519524 4.972831 5.920009 18 C 2.540625 6.346892 8.769921 4.068077 5.337963 19 C 8.183120 11.567532 12.236232 7.969781 9.163167 20 C 3.979654 7.629978 9.466834 4.744394 6.048681 21 C 4.695206 8.722031 10.824431 6.068607 7.047239 22 C 6.069208 9.946471 11.619651 6.954579 7.955829 23 C 6.759194 10.210620 11.198240 6.756729 7.996737 24 C 6.292593 9.301267 9.892446 5.598758 7.132324 25 C 4.977819 7.982360 8.955947 4.460798 6.109230 26 C 5.260952 2.372442 3.624015 2.357488 3.010153 27 C 6.418415 3.621645 2.346607 2.648172 3.654687 28 C 7.588213 4.075509 1.343088 4.033247 4.670633 29 C 7.835512 3.614970 2.350925 4.945901 5.142846 30 C 6.922666 2.342237 3.607737 4.796067 4.704455 31 C 5.602356 1.352645 4.066185 3.684650 3.674680 32 H 7.999577 6.912364 6.800817 4.784148 3.123167 33 H 6.771586 3.403996 5.058914 4.300340 2.134888 34 H 4.096398 4.775264 5.736834 0.977344 3.241007 35 H 2.843642 2.286196 6.225283 3.355329 4.111041 36 H 2.447686 7.244733 10.599356 6.036577 6.843734 37 H 4.419057 8.734831 11.356450 6.572883 7.302223 38 H 6.765840 10.809772 12.669248 7.976893 8.806958 39 H 7.118195 9.739787 9.728962 5.785578 7.456649 40 H 4.922041 7.360954 7.944435 3.609773 5.607395 41 H 6.555247 4.510749 2.588713 2.249471 3.771666 42 H 8.869208 4.502709 2.595632 5.990265 6.111799 43 H 7.364444 2.554682 4.507690 5.765478 5.434421 44 H 4.146630 2.310723 6.150204 3.359381 2.072099 45 H 3.494422 3.840662 6.765624 2.719070 2.043567 46 H 4.204338 4.648681 5.471296 2.622582 5.177055 47 H 3.462149 4.386393 6.569937 3.940153 5.954599 48 H 4.608846 3.467865 4.877589 3.358352 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442862 6.431291 0.000000 9 N 9.176910 11.266704 7.627292 0.000000 10 C 1.320828 1.357194 5.736773 9.953788 0.000000 11 C 2.201424 1.321533 5.663392 11.336349 2.085638 12 C 2.431783 3.599852 3.369546 10.035342 3.470242 13 C 3.293513 4.409250 2.965303 10.001551 4.286435 14 C 4.606503 5.891236 2.475556 10.044205 5.724074 15 C 5.734172 6.925567 3.169141 10.357310 6.776940 16 C 4.711389 6.427226 1.304398 8.888106 5.982466 17 C 6.029909 8.036498 2.305430 7.756009 7.345658 18 C 5.242461 7.366258 1.377543 6.858407 6.548443 19 C 8.244410 10.391769 6.482177 1.162487 9.106132 20 C 5.631008 7.867912 2.461142 5.389729 6.855008 21 C 6.548323 8.799819 3.730698 4.829853 7.728879 22 C 7.271427 9.522185 4.875029 3.508347 8.344839 23 C 7.191039 9.402529 5.085691 2.591201 8.171480 24 C 6.364015 8.533890 4.248319 3.508870 7.345993 25 C 5.531408 7.727774 2.867750 4.830974 6.646592 26 C 4.017579 4.363369 4.421439 11.335004 4.647107 27 C 4.389699 4.473321 5.177427 11.500555 4.769601 28 C 5.473611 5.047020 6.526682 12.813678 5.614702 29 C 6.165288 5.500893 7.201882 13.904806 6.287149 30 C 5.906991 5.407496 6.683473 13.777979 6.194186 31 C 4.901916 4.858149 5.358667 12.559362 5.423575 32 H 2.100222 2.150303 6.357733 9.659310 1.081906 33 H 3.230202 2.148954 6.155938 12.279544 3.145742 34 H 3.254500 5.039097 1.905308 8.155645 4.395725 35 H 5.082980 6.123229 3.320565 10.940957 6.138245 36 H 6.899887 8.926167 3.349440 7.712877 8.199928 37 H 6.920620 9.125750 4.072046 5.633696 8.125463 38 H 8.104835 10.336410 5.833609 3.491000 9.147011 39 H 6.620140 8.677736 4.888201 3.492309 7.481588 40 H 5.115801 7.206622 2.520805 5.645303 6.207619 41 H 4.181406 4.545547 4.920039 10.691864 4.576084 42 H 7.112513 6.226194 8.275211 14.906216 7.111704 43 H 6.703901 6.076790 7.445128 14.691528 6.962940 44 H 3.259705 3.955402 4.079942 10.964993 4.116298 45 H 2.521036 4.186137 2.760492 9.208790 3.749571 46 H 5.635034 6.959942 2.985506 9.629252 6.663192 47 H 6.634275 7.914937 3.468631 10.540151 7.738837 48 H 6.076781 6.932280 4.175765 11.318407 6.976626 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380049 1.552339 0.000000 14 C 4.787464 2.541600 1.563880 0.000000 15 C 5.883327 3.914303 2.559923 1.532918 0.000000 16 C 5.445279 2.965573 2.518983 1.503247 2.479214 17 C 7.207049 4.782712 4.811572 3.912245 4.669234 18 C 6.669695 4.379751 4.263794 3.667443 4.342918 19 C 10.375018 8.959008 8.918542 8.913520 9.256439 20 C 7.386577 5.359569 5.275884 4.929714 5.473908 21 C 8.379807 6.405408 6.522746 6.142189 6.763153 22 C 9.259341 7.483845 7.588305 7.339744 7.878720 23 C 9.257245 7.670900 7.619828 7.537243 7.927632 24 C 8.368395 6.824697 6.587670 6.593355 6.867919 25 C 7.390711 5.626429 5.332535 5.231803 5.558183 26 C 3.299834 2.514513 1.523586 2.534754 2.994812 27 C 3.724533 3.582691 2.532715 3.619719 3.661281 28 C 4.385755 4.722857 3.806967 4.766732 4.653825 29 C 4.687429 5.082012 4.350900 5.121833 5.092987 30 C 4.351274 4.392920 3.848364 4.420313 4.634079 31 C 3.660251 3.108411 2.562013 3.123696 3.613544 32 H 3.130640 4.457050 5.211509 6.628393 7.627682 33 H 1.081162 2.855835 3.585841 4.860539 5.904524 34 H 4.398141 2.662017 1.921868 2.469773 3.061724 35 H 4.898879 2.735718 2.167479 1.093485 2.153864 36 H 8.125504 5.740529 5.870856 4.948533 5.668831 37 H 8.625526 6.561937 6.816800 6.309120 7.040270 38 H 10.099001 8.346860 8.551162 8.270998 8.856975 39 H 8.615585 7.279852 6.927858 7.069093 7.210643 40 H 6.837669 5.136362 4.613900 4.607223 4.787301 41 H 4.019413 3.824104 2.724671 3.859928 3.813245 42 H 5.519604 6.130019 5.434767 6.172651 6.057060 43 H 4.996364 5.073721 4.697679 5.095525 5.347240 44 H 2.718744 1.091196 2.188472 2.810007 4.220997 45 H 3.299560 1.091388 2.176342 2.732616 4.175843 46 H 6.069148 4.220270 2.783099 2.168432 1.092507 47 H 6.834491 4.706991 3.511144 2.170117 1.092910 48 H 5.863043 4.236842 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735051 6.607094 5.695924 0.000000 20 C 3.594645 2.534328 1.468769 4.227243 0.000000 21 C 4.719452 3.025694 2.501348 3.715870 1.402411 22 C 5.975349 4.403143 3.772230 2.451083 2.423368 23 C 6.322711 5.203257 4.267218 1.428714 2.798529 24 C 5.541157 4.942225 3.762452 2.451143 2.423825 25 C 4.158086 3.762413 2.485260 3.716555 1.401822 26 C 3.860723 6.240610 5.749117 10.280736 6.755626 27 C 4.868212 7.229870 6.544556 10.511696 7.359632 28 C 6.122550 8.522672 7.897233 11.845921 8.739208 29 C 6.573673 8.983934 8.545519 12.897390 9.538582 30 C 5.869205 8.214731 7.958903 12.719307 9.088073 31 C 4.527936 6.853062 6.606903 11.479755 7.760383 32 H 6.768690 7.947561 7.061804 8.905496 7.158295 33 H 5.721201 7.616176 7.214123 11.288125 8.079304 34 H 2.422900 4.170344 3.155135 7.093127 3.768218 35 H 2.118887 4.261908 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603781 2.939274 37 H 4.825932 2.737521 2.728301 4.581523 2.162660 38 H 6.862924 5.066082 4.646228 2.674004 3.406727 39 H 6.183356 5.881630 4.632054 2.674491 3.407310 40 H 3.779862 4.033621 2.685886 4.591028 2.151809 41 H 4.884951 7.125616 6.264537 9.745998 6.892768 42 H 7.638022 10.050824 9.622083 13.914799 10.608962 43 H 6.515105 8.776853 8.662133 13.614707 9.866079 44 H 3.376593 5.133045 5.001310 9.872370 6.121708 45 H 2.554310 3.921072 3.532137 8.118773 4.475673 46 H 2.763849 4.791623 4.182426 8.565477 5.078073 47 H 2.689318 4.480365 4.393031 9.430294 5.579061 48 H 3.434345 5.703677 5.399192 10.233755 6.521350 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789600 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029867 9.070008 9.021702 7.912334 6.702370 27 C 8.693049 9.599581 9.351455 8.128471 7.044632 28 C 10.075806 10.982473 10.709930 9.465108 8.405879 29 C 10.838918 11.845234 11.698921 10.508745 9.368163 30 C 10.323027 11.429376 11.445986 10.350480 9.120772 31 C 8.969706 10.099973 10.178105 9.135035 7.873445 32 H 7.941628 8.390494 8.112748 7.340972 6.832523 33 H 9.098875 10.063547 10.119914 9.215034 8.157158 34 H 5.100720 5.995104 5.839868 4.721979 3.527741 35 H 6.800808 8.069983 8.397399 7.540820 6.166298 36 H 2.928269 4.248905 5.272160 5.287119 4.290841 37 H 1.085020 2.132638 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243804 9.035682 8.656311 7.381257 6.398746 42 H 11.916199 12.911460 12.736222 11.525465 10.406888 43 H 11.054692 12.213243 12.312800 11.263136 10.000787 44 H 7.088557 8.245637 8.554962 7.776846 6.541005 45 H 5.419345 6.517974 6.812218 6.091231 4.901643 46 H 6.433145 7.420162 7.299495 6.144476 4.914622 47 H 6.774063 7.930452 8.086536 7.124232 5.812763 48 H 7.825947 8.928224 8.927645 7.816073 6.534605 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386035 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616433 5.599646 6.417042 7.180043 7.193883 33 H 3.148689 3.672804 4.081414 4.071311 3.593889 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762325 4.039862 4.996960 5.053683 4.100611 36 H 7.294809 8.306130 9.593838 10.024560 9.210678 37 H 8.335414 9.139843 10.509648 11.159154 10.518806 38 H 10.049438 10.624586 12.009695 12.843084 12.381118 39 H 8.133753 8.164768 9.446987 10.583079 10.566887 40 H 5.881110 6.106750 7.445526 8.456865 8.301491 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741844 3.991591 4.930172 4.986486 4.051482 45 H 3.459966 4.486537 5.711445 6.135410 5.431568 46 H 3.321361 3.651424 4.732398 5.437919 5.220935 47 H 4.003987 4.723030 5.635114 5.956176 5.402025 48 H 2.662831 3.187473 3.923726 4.232041 3.844446 31 32 33 34 35 31 C 0.000000 32 H 6.461412 0.000000 33 H 3.094382 4.161931 0.000000 34 H 4.431121 5.027092 4.973587 0.000000 35 H 2.829546 7.117575 4.765981 3.474296 0.000000 36 H 7.850987 8.752857 8.539091 5.212963 5.205184 37 H 9.142045 8.404878 9.278442 5.630790 6.814921 38 H 11.035641 9.150836 10.906286 7.019749 8.938911 39 H 9.428965 7.387042 9.488247 5.009986 8.078548 40 H 7.113596 6.460343 7.566419 2.739757 5.624293 41 H 3.368901 5.262073 4.237016 3.170741 4.520414 42 H 3.389606 7.959860 4.838283 6.929723 6.060565 43 H 2.135761 7.983236 4.096218 6.552580 4.572750 44 H 2.806684 5.154058 2.676431 3.641914 2.556709 45 H 4.104503 4.599341 3.786187 2.555169 3.024881 46 H 4.246014 7.406211 6.245669 2.639178 3.062187 47 H 4.424279 8.587436 6.821965 3.870539 2.512197 48 H 3.062403 7.870338 5.725493 3.736739 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305393 0.000000 38 H 4.707892 2.456624 0.000000 39 H 6.301695 4.959123 4.305557 0.000000 40 H 4.763531 4.299983 4.958065 2.472564 0.000000 41 H 8.202635 8.801453 10.082455 7.315623 5.415725 42 H 11.087562 12.242279 13.914617 11.558272 9.475429 43 H 9.723640 11.167290 13.133763 11.531751 9.223230 44 H 6.023692 7.103651 9.054980 8.290214 6.096467 45 H 4.826197 5.526053 7.338674 6.660537 4.587126 46 H 5.803029 6.868169 8.444824 6.372313 4.036990 47 H 5.371072 6.958174 8.858586 7.544235 5.157761 48 H 6.700413 8.105690 9.917316 8.081553 5.697142 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477844 5.986475 4.529720 0.000000 45 H 4.562576 7.194422 6.082955 1.772368 0.000000 46 H 3.490501 6.393060 6.056201 4.762106 4.404147 47 H 4.891490 6.870115 5.981902 4.903619 4.822733 48 H 3.550661 5.128916 4.541792 4.411931 4.736219 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303220 0.0724278 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9565090045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000037 -0.000012 0.000019 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3128 1504. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000107 0.000000657 0.000000165 2 9 0.000000266 0.000001101 0.000000663 3 9 -0.000000378 0.000000487 -0.000000050 4 8 -0.000000192 0.000000018 -0.000000206 5 7 0.000000775 0.000000068 0.000000063 6 7 0.000000852 -0.000000656 0.000000630 7 7 0.000000544 -0.000000549 0.000000369 8 7 -0.000000324 0.000000065 -0.000000056 9 7 -0.000000437 -0.000002067 -0.000001126 10 6 0.000000872 -0.000000838 0.000000289 11 6 0.000000956 0.000000262 0.000000557 12 6 0.000000356 -0.000000011 0.000000399 13 6 0.000000123 0.000000261 0.000000144 14 6 -0.000000147 0.000000660 0.000000156 15 6 -0.000000527 0.000000750 -0.000000095 16 6 0.000000056 0.000000423 -0.000000044 17 6 0.000000036 0.000000195 0.000000031 18 6 -0.000000106 -0.000000224 -0.000000021 19 6 -0.000000342 -0.000001797 -0.000000915 20 6 -0.000000227 -0.000000516 -0.000000272 21 6 -0.000000052 -0.000000699 -0.000000509 22 6 -0.000000137 -0.000001078 -0.000000558 23 6 -0.000000439 -0.000001261 -0.000000770 24 6 -0.000000486 -0.000001147 -0.000000879 25 6 -0.000000435 -0.000000771 -0.000000491 26 6 0.000000044 0.000000574 0.000000249 27 6 -0.000000186 0.000000442 0.000000038 28 6 -0.000000144 0.000000560 0.000000188 29 6 -0.000000051 0.000001005 0.000000346 30 6 0.000000130 0.000001150 0.000000471 31 6 0.000000218 0.000000876 0.000000524 32 1 0.000000921 -0.000001068 0.000000230 33 1 0.000000907 0.000000161 0.000000808 34 1 -0.000000205 -0.000000088 -0.000000139 35 1 -0.000000028 0.000000892 0.000000355 36 1 0.000000015 0.000000147 0.000000086 37 1 0.000000073 -0.000000511 -0.000000173 38 1 -0.000000016 -0.000001235 -0.000000526 39 1 -0.000000603 -0.000001351 -0.000000918 40 1 -0.000000514 -0.000000635 -0.000000596 41 1 -0.000000269 0.000000142 -0.000000155 42 1 -0.000000062 0.000001131 0.000000403 43 1 0.000000230 0.000001417 0.000000735 44 1 0.000000616 0.000000457 0.000000551 45 1 0.000000480 0.000000051 0.000000431 46 1 -0.000000735 0.000000549 -0.000000292 47 1 -0.000000726 0.000000998 -0.000000092 48 1 -0.000000598 0.000001004 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000074 Search for a local minimum. Step number 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= 1.41D-11 DEPred=-3.53D-11 R=-4.00D-01 Trust test=-4.00D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.04665539D-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= 1.87791264D-03 Quartic linear search produced a step of -0.62216. Iteration 1 RMS(Cart)= 0.00002770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 0.00000 3.27790 R2 3.23715 0.00000 0.00000 -0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 -0.00000 0.00000 2.55613 R4 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 -0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 0.00000 2.73038 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 -0.00000 0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 -0.00000 0.00000 -0.00000 2.46495 R14 2.60318 0.00000 -0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 -0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 -0.00000 0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 -0.00000 0.00000 -0.00000 2.04310 R18 2.93349 0.00000 -0.00000 0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 -0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 -0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 0.00000 2.95531 R22 2.87916 -0.00000 -0.00000 0.00000 -0.00000 2.87916 R23 2.89680 0.00000 -0.00000 0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 -0.00000 0.00000 -0.00000 2.84073 R25 2.06639 0.00000 -0.00000 0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 -0.00000 0.00000 2.06530 R28 2.06499 -0.00000 -0.00000 0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 -0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 0.00000 2.04210 R31 2.77557 -0.00000 -0.00000 0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 -0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 -0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 0.00000 2.05039 R37 2.64948 -0.00000 -0.00000 0.00000 -0.00000 2.64948 R38 2.04963 0.00000 -0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 -0.00000 0.00000 -0.00000 2.61843 R41 2.04989 0.00000 -0.00000 0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63639 -0.00000 -0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 -0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 -0.00000 0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 0.00000 2.61861 R48 2.62821 -0.00000 -0.00000 0.00000 -0.00000 2.62821 R49 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 -0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 A1 1.56491 -0.00000 -0.00000 0.00000 -0.00000 1.56491 A2 1.85590 -0.00000 0.00000 -0.00000 0.00000 1.85590 A3 1.91393 0.00000 0.00000 -0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 -0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 -0.00000 0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 -0.00000 0.00000 1.78470 A8 1.95973 0.00000 -0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 -0.00000 0.00000 2.00997 A10 2.12161 -0.00000 -0.00000 0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 -0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 -0.00000 0.00000 -0.00000 1.92819 A13 2.14584 -0.00000 -0.00000 0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 -0.00000 0.00000 1.96622 A16 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 -0.00000 0.00000 1.89531 A21 1.91704 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 -0.00000 0.00000 -0.00000 1.90753 A25 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 -0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 -0.00000 -0.00000 0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 -0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 -0.00000 0.00000 1.92403 A34 1.92594 -0.00000 -0.00000 0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 -0.00000 0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 -0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 -0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 -0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 -0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 -0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 -0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 -0.00000 0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 -0.00000 -0.00000 -0.00000 2.09874 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 -0.00000 -0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 -0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 -0.00000 -0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 0.00000 -0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 -0.00000 0.00000 -0.00000 2.08293 A65 2.09165 0.00000 0.00000 -0.00000 0.00000 2.09165 A66 2.10022 -0.00000 -0.00000 0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 -0.00000 0.00000 2.14028 A68 2.04259 -0.00000 -0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 0.00000 0.00000 -0.00000 0.00000 2.08688 A71 2.10176 -0.00000 -0.00000 0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 -0.00000 0.00000 2.06976 A73 2.07638 -0.00000 -0.00000 0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 -0.00000 0.00000 2.13704 A75 2.06230 -0.00000 -0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 -0.00000 -0.00000 0.00000 -0.00000 2.10108 A77 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 -0.00000 -0.00000 0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 -0.00000 0.00000 2.11943 A80 2.08114 -0.00000 -0.00000 0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 -0.00000 0.00000 2.08270 A82 2.05320 -0.00000 -0.00000 0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 -0.00000 0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 -0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 -0.00000 0.00000 3.11755 D3 0.00668 -0.00000 -0.00000 0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 -0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 -0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 -0.00000 0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.518583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976743 6.695596 2 9 0 -1.994331 10.815303 2.800162 3 9 0 2.387429 9.359496 -0.035677 4 8 0 1.081006 8.426308 4.480074 5 7 0 1.111725 11.204391 5.090343 6 7 0 2.122928 10.931869 5.939921 7 7 0 2.690448 12.624075 4.552351 8 7 0 -0.489789 7.380854 6.490493 9 7 0 3.765624 4.212195 11.970151 10 6 0 3.042706 11.807989 5.577970 11 6 0 1.467075 12.210272 4.272045 12 6 0 -0.110321 10.433977 5.116347 13 6 0 -0.055213 9.193692 4.184462 14 6 0 -1.352949 8.342996 4.379187 15 6 0 -1.366354 7.119123 3.456260 16 6 0 -1.476126 7.894301 5.808611 17 6 0 -2.183976 7.277364 8.050629 18 6 0 -0.864730 7.031732 7.769226 19 6 0 2.980444 4.692243 11.259924 20 6 0 0.122831 6.437035 8.679357 21 6 0 -0.115422 6.360070 10.059236 22 6 0 0.815443 5.786397 10.908633 23 6 0 2.015157 5.281931 10.387161 24 6 0 2.268667 5.359993 9.011460 25 6 0 1.328009 5.933030 8.170799 26 6 0 0.069226 9.646552 2.735066 27 6 0 1.185624 9.289124 1.978592 28 6 0 1.300299 9.719486 0.666063 29 6 0 0.336647 10.505358 0.054533 30 6 0 -0.781841 10.868903 0.796898 31 6 0 -0.894626 10.438576 2.108514 32 1 0 4.000356 11.863013 6.078369 33 1 0 0.811857 12.606942 3.508990 34 1 0 0.897432 7.979331 5.329612 35 1 0 -2.211484 8.977558 4.142632 36 1 0 -2.733969 7.070035 8.957434 37 1 0 -1.029318 6.766685 10.479628 38 1 0 0.623702 5.733833 11.974872 39 1 0 3.197032 4.969365 8.608661 40 1 0 1.518846 5.987142 7.104865 41 1 0 1.958417 8.674983 2.423760 42 1 0 0.460284 10.822966 -0.974648 43 1 0 -1.568518 11.481844 0.371004 44 1 0 -0.941628 11.084354 4.839495 45 1 0 -0.251105 10.109709 6.148897 46 1 0 -0.485595 6.498871 3.638246 47 1 0 -2.260930 6.517510 3.635833 48 1 0 -1.365843 7.427491 2.407927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916611 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634307 4.241120 4.792660 0.000000 5 N 5.441525 3.878646 5.595278 2.844489 0.000000 6 N 5.931761 5.179140 6.184665 3.081330 1.348549 7 N 7.626906 5.318738 5.639087 4.496308 2.190276 8 N 2.553697 5.260953 7.401642 2.757200 4.375466 9 N 9.342771 12.683327 13.135220 9.003730 10.161975 10 C 7.212081 5.837241 6.159345 4.060715 2.081057 11 C 6.590544 4.011696 5.246946 3.809293 1.344500 12 C 4.083918 3.009920 5.825514 2.419677 1.444856 13 C 4.031221 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712532 3.806121 5.594978 2.957448 5.049804 16 C 1.734592 4.225110 7.157482 2.930352 4.262579 17 C 1.713029 6.334065 9.519525 4.972831 5.920007 18 C 2.540625 6.346889 8.769922 4.068077 5.337965 19 C 8.183119 11.567532 12.236237 7.969784 9.163182 20 C 3.979654 7.629976 9.466836 4.744394 6.048687 21 C 4.695207 8.722015 10.824420 6.068593 7.047215 22 C 6.069208 9.946457 11.619642 6.954568 7.955812 23 C 6.759193 10.210619 11.198244 6.756731 7.996750 24 C 6.292590 9.301279 9.892462 5.598775 7.132368 25 C 4.977817 7.982373 8.955963 4.460818 6.109275 26 C 5.260949 2.372442 3.624015 2.357488 3.010149 27 C 6.418414 3.621645 2.346607 2.648172 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670627 29 C 7.835510 3.614969 2.350925 4.945901 5.142838 30 C 6.922663 2.342237 3.607737 4.796067 4.704446 31 C 5.602352 1.352646 4.066185 3.684650 3.674673 32 H 7.999584 6.912351 6.800785 4.784150 3.123167 33 H 6.771566 3.403982 5.058952 4.300366 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241016 35 H 2.843642 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244728 10.599358 6.036576 6.843731 37 H 4.419059 8.734801 11.356428 6.572858 7.302171 38 H 6.765842 10.809751 12.669232 7.976875 8.806924 39 H 7.118192 9.739809 9.728991 5.785607 7.456716 40 H 4.922036 7.360979 7.944466 3.609814 5.607472 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111790 43 H 7.364440 2.554682 4.507690 5.765478 5.434412 44 H 4.146612 2.310725 6.150208 3.359381 2.072098 45 H 3.494418 3.840667 6.765621 2.719068 2.043568 46 H 4.204342 4.648683 5.471303 2.622580 5.177059 47 H 3.462157 4.386393 6.569940 3.940151 5.954600 48 H 4.608851 3.467869 4.877591 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442874 6.431304 0.000000 9 N 9.176935 11.266742 7.627292 0.000000 10 C 1.320828 1.357194 5.736789 9.953827 0.000000 11 C 2.201424 1.321532 5.663401 11.336375 2.085638 12 C 2.431783 3.599852 3.369545 10.035344 3.470243 13 C 3.293508 4.409255 2.965303 10.001553 4.286434 14 C 4.606504 5.891239 2.475556 10.044204 5.724076 15 C 5.734169 6.925573 3.169139 10.357305 6.776941 16 C 4.711396 6.427231 1.304397 8.888105 5.982474 17 C 6.029919 8.036497 2.305430 7.756007 7.345666 18 C 5.242474 7.366267 1.377543 6.858406 6.548458 19 C 8.244434 10.391804 6.482176 1.162487 9.106169 20 C 5.631024 7.867929 2.461142 5.389728 6.855029 21 C 6.548306 8.799799 3.730693 4.829853 7.728864 22 C 7.271417 9.522175 4.875026 3.508347 8.344833 23 C 7.191061 9.402559 5.085691 2.591201 8.171512 24 C 6.364071 8.533959 4.248321 3.508870 7.346063 25 C 5.531465 7.727839 2.867754 4.830974 6.646660 26 C 4.017565 4.363367 4.421439 11.335007 4.647095 27 C 4.389679 4.473325 5.177428 11.500559 4.769587 28 C 5.473588 5.047018 6.526683 12.813683 5.614682 29 C 6.165266 5.500883 7.201882 13.904810 6.287127 30 C 5.906973 5.407481 6.683473 13.777982 6.194166 31 C 4.901903 4.858138 5.358666 12.559364 5.423560 32 H 2.100222 2.150303 6.357751 9.659359 1.081906 33 H 3.230202 2.148954 6.155944 12.279567 3.145742 34 H 3.254504 5.039116 1.905309 8.155648 4.395737 35 H 5.082982 6.123226 3.320565 10.940957 6.138244 36 H 6.899898 8.926165 3.349440 7.712873 8.199936 37 H 6.920575 9.125694 4.072038 5.633697 8.125416 38 H 8.104807 10.336377 5.833605 3.491000 9.146984 39 H 6.620221 8.677838 4.888206 3.492308 7.481690 40 H 5.115891 7.206724 2.520813 5.645304 6.207723 41 H 4.181386 4.545558 4.920041 10.691869 4.576074 42 H 7.112490 6.226183 8.275211 14.906220 7.111679 43 H 6.703885 6.076771 7.445127 14.691530 6.962919 44 H 3.259707 3.955397 4.079935 10.964992 4.116298 45 H 2.521042 4.186136 2.760490 9.208788 3.749574 46 H 5.635031 6.959955 2.985502 9.629246 6.663195 47 H 6.634275 7.914942 3.468630 10.540146 7.738839 48 H 6.076773 6.932283 4.175763 11.318401 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380057 1.552339 0.000000 14 C 4.787467 2.541600 1.563881 0.000000 15 C 5.883334 3.914302 2.559923 1.532918 0.000000 16 C 5.445280 2.965570 2.518983 1.503247 2.479214 17 C 7.207042 4.782704 4.811569 3.912245 4.669237 18 C 6.669698 4.379745 4.263793 3.667443 4.342918 19 C 10.375042 8.959010 8.918544 8.913520 9.256434 20 C 7.386586 5.359565 5.275883 4.929714 5.473907 21 C 8.379782 6.405380 6.522730 6.142184 6.763156 22 C 9.259325 7.483823 7.588292 7.339740 7.878722 23 C 9.257265 7.670900 7.619829 7.537242 7.927628 24 C 8.368449 6.824720 6.587684 6.593358 6.867909 25 C 7.390764 5.626454 5.332552 5.231806 5.558174 26 C 3.299840 2.514513 1.523586 2.534754 2.994814 27 C 3.724547 3.582691 2.532715 3.619720 3.661284 28 C 4.385765 4.722856 3.806967 4.766732 4.653828 29 C 4.687431 5.082012 4.350900 5.121834 5.092990 30 C 4.351269 4.392920 3.848364 4.420313 4.634081 31 C 3.660247 3.108411 2.562013 3.123695 3.613546 32 H 3.130640 4.457050 5.211506 6.628395 7.627682 33 H 1.081162 2.855834 3.585854 4.860541 5.904535 34 H 4.398159 2.662017 1.921868 2.469773 3.061721 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125495 5.740521 5.870853 4.948534 5.668835 37 H 8.625468 6.561887 6.816771 6.309110 7.040278 38 H 10.098964 8.346825 8.551143 8.270992 8.856980 39 H 8.615667 7.279891 6.927884 7.069099 7.210630 40 H 6.837755 5.136412 4.613933 4.607231 4.787283 41 H 4.019433 3.824103 2.724671 3.859930 3.813248 42 H 5.519605 6.130019 5.434767 6.172651 6.057063 43 H 4.996353 5.073721 4.697679 5.095524 5.347242 44 H 2.718738 1.091196 2.188471 2.810002 4.220994 45 H 3.299558 1.091388 2.176343 2.732619 4.175844 46 H 6.069162 4.220269 2.783099 2.168432 1.092506 47 H 6.834496 4.706991 3.511145 2.170117 1.092910 48 H 5.863050 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719448 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428715 2.798528 24 C 5.541159 4.942221 3.762451 2.451143 2.423824 25 C 4.158088 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240608 5.749116 10.280738 6.755625 27 C 4.868212 7.229870 6.544556 10.511699 7.359633 28 C 6.122551 8.522672 7.897233 11.845925 8.739209 29 C 6.573673 8.983933 8.545518 12.897393 9.538583 30 C 5.869204 8.214728 7.958902 12.719309 9.088072 31 C 4.527935 6.853059 6.606901 11.479757 7.760382 32 H 6.768700 7.947576 7.061823 8.905542 7.158322 33 H 5.721198 7.616161 7.214120 11.288144 8.079307 34 H 2.422901 4.170344 3.155135 7.093129 3.768219 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603777 2.939273 37 H 4.825926 2.737529 2.728300 4.581524 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183359 5.881624 4.632053 2.674491 3.407310 40 H 3.779866 4.033613 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050823 9.622082 13.914802 10.608962 43 H 6.515103 8.776849 8.662130 13.614709 9.866077 44 H 3.376583 5.133029 5.001299 9.872367 6.121698 45 H 2.554311 3.921065 3.532130 8.118771 4.475667 46 H 2.763849 4.791626 4.182425 8.565471 5.078070 47 H 2.689319 4.480372 4.393033 9.430290 5.579062 48 H 3.434345 5.703681 5.399191 10.233750 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029852 9.069996 9.021703 7.912349 6.702386 27 C 8.693037 9.599571 9.351458 8.128487 7.044649 28 C 10.075794 10.982463 10.709932 9.465124 8.405895 29 C 10.838905 11.845224 11.698923 10.508760 9.368178 30 C 10.323013 11.429364 11.445987 10.350494 9.120786 31 C 8.969691 10.099960 10.178105 9.135048 7.873459 32 H 7.941620 8.390494 8.112790 7.341052 6.832599 33 H 9.098845 10.063526 10.119929 9.215083 8.157204 34 H 5.100708 5.995094 5.839870 4.721994 3.527760 35 H 6.800803 8.069979 8.397398 7.540824 6.166303 36 H 2.928276 4.248909 5.272156 5.287110 4.290832 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243793 9.035673 8.656315 7.381275 6.398764 42 H 11.916186 12.911450 12.736225 11.525480 10.406903 43 H 11.054677 12.213230 12.312800 11.263149 10.000800 44 H 7.088524 8.245610 8.554957 7.776863 6.541023 45 H 5.419313 6.517947 6.812215 6.091250 4.901667 46 H 6.433149 7.420164 7.299490 6.144464 4.914608 47 H 6.774076 7.930461 8.086533 7.124217 5.812747 48 H 7.825949 8.928225 8.927641 7.816065 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616418 5.599624 6.417014 7.180014 7.193858 33 H 3.148708 3.672837 4.081447 4.071333 3.593897 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294807 8.306130 9.593838 10.024558 9.210676 37 H 8.335387 9.139819 10.509624 11.159129 10.518779 38 H 10.049419 10.624569 12.009678 12.843066 12.381098 39 H 8.133779 8.164796 9.447015 10.583106 10.566912 40 H 5.881142 6.106783 7.445557 8.456894 8.301518 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431570 46 H 3.321364 3.651430 4.732404 5.437925 5.220939 47 H 4.003988 4.723032 5.635116 5.956177 5.402026 48 H 2.662832 3.187474 3.923728 4.232044 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461395 0.000000 33 H 3.094386 4.161930 0.000000 34 H 4.431121 5.027103 4.973608 0.000000 35 H 2.829545 7.117575 4.765975 3.474297 0.000000 36 H 7.850984 8.752873 8.539073 5.212963 5.205185 37 H 9.142017 8.404836 9.278380 5.630767 6.814910 38 H 11.035622 9.150814 10.906245 7.019734 8.938904 39 H 9.428990 7.387158 9.488324 5.010011 8.078556 40 H 7.113623 6.460453 7.566499 2.739798 5.624302 41 H 3.368901 5.262055 4.237054 3.170741 4.520414 42 H 3.389606 7.959828 4.838304 6.929723 6.060564 43 H 2.135761 7.983211 4.096215 6.552580 4.572748 44 H 2.806688 5.154059 2.676420 3.641912 2.556705 45 H 4.104506 4.599345 3.786182 2.555166 3.024888 46 H 4.246018 7.406212 6.245688 2.639175 3.062187 47 H 4.424280 8.587438 6.821971 3.870538 2.512196 48 H 3.062405 7.870330 5.725506 3.736735 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305414 0.000000 38 H 4.707899 2.456626 0.000000 39 H 6.301684 4.959124 4.305557 0.000000 40 H 4.763517 4.299983 4.958066 2.472565 0.000000 41 H 8.202636 8.801430 10.082439 7.315653 5.415760 42 H 11.087561 12.242254 13.914599 11.558298 9.475457 43 H 9.723636 11.167262 13.133743 11.531775 9.223256 44 H 6.023676 7.103595 9.054940 8.290248 6.096508 45 H 4.826190 5.525998 7.338635 6.660572 4.587173 46 H 5.803031 6.868178 8.444830 6.372295 4.036966 47 H 5.371079 6.958196 8.858602 7.544211 5.157730 48 H 6.700417 8.105694 9.917318 8.081541 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762103 4.404146 47 H 4.891493 6.870117 5.981902 4.903614 4.822736 48 H 3.550660 5.128919 4.541795 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562118363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000009 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000026 0.000006 -0.000011 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 3120. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3101 756. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 0.000000745 0.000000060 2 9 0.000000345 0.000001079 0.000000619 3 9 -0.000000282 0.000000455 -0.000000120 4 8 -0.000000157 -0.000000008 -0.000000049 5 7 0.000000530 0.000000143 0.000000111 6 7 0.000000937 -0.000000685 0.000000615 7 7 0.000000625 -0.000000621 0.000000465 8 7 -0.000000632 0.000000087 -0.000000038 9 7 -0.000000413 -0.000002078 -0.000001107 10 6 0.000000902 -0.000000633 0.000000273 11 6 0.000001093 0.000000130 0.000000440 12 6 0.000000250 -0.000000034 0.000000388 13 6 -0.000000008 0.000000319 -0.000000014 14 6 -0.000000216 0.000000697 0.000000215 15 6 -0.000000550 0.000000809 -0.000000080 16 6 0.000000329 0.000000223 0.000000196 17 6 0.000000007 0.000000150 0.000000190 18 6 0.000000340 -0.000000140 -0.000000502 19 6 -0.000000393 -0.000001742 -0.000000957 20 6 -0.000000242 -0.000000533 -0.000000327 21 6 -0.000000077 -0.000000748 -0.000000489 22 6 -0.000000229 -0.000001078 -0.000000507 23 6 -0.000000324 -0.000001330 -0.000000760 24 6 -0.000000472 -0.000001115 -0.000000890 25 6 -0.000000508 -0.000000655 -0.000000524 26 6 0.000000057 0.000000595 0.000000140 27 6 -0.000000346 0.000000464 0.000000194 28 6 -0.000000139 0.000000542 0.000000249 29 6 -0.000000044 0.000001020 0.000000255 30 6 0.000000007 0.000001164 0.000000633 31 6 0.000000308 0.000000800 0.000000610 32 1 0.000000897 -0.000001078 0.000000236 33 1 0.000000917 0.000000153 0.000000792 34 1 -0.000000118 -0.000000113 -0.000000184 35 1 0.000000004 0.000000869 0.000000357 36 1 -0.000000104 0.000000153 0.000000173 37 1 0.000000055 -0.000000562 -0.000000159 38 1 -0.000000041 -0.000001264 -0.000000519 39 1 -0.000000578 -0.000001318 -0.000000924 40 1 -0.000000480 -0.000000616 -0.000000527 41 1 -0.000000272 0.000000147 -0.000000178 42 1 -0.000000059 0.000001145 0.000000362 43 1 0.000000233 0.000001428 0.000000704 44 1 0.000000645 0.000000474 0.000000613 45 1 0.000000502 0.000000040 0.000000369 46 1 -0.000000747 0.000000554 -0.000000301 47 1 -0.000000701 0.000000995 -0.000000104 48 1 -0.000000602 0.000000973 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000062 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= -4.96D-11 DEPred=-3.52D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.66630892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 -0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.857838D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976751 6.695600 2 9 0 -1.994333 10.815302 2.800161 3 9 0 2.387426 9.359494 -0.035679 4 8 0 1.081005 8.426310 4.480074 5 7 0 1.111726 11.204391 5.090342 6 7 0 2.122922 10.931874 5.939931 7 7 0 2.690459 12.624064 4.552348 8 7 0 -0.489789 7.380854 6.490494 9 7 0 3.765625 4.212193 11.970150 10 6 0 3.042706 11.807988 5.577978 11 6 0 1.467086 12.210261 4.272036 12 6 0 -0.110322 10.433979 5.116345 13 6 0 -0.055214 9.193693 4.184460 14 6 0 -1.352951 8.342998 4.379188 15 6 0 -1.366357 7.119124 3.456262 16 6 0 -1.476125 7.894303 5.808613 17 6 0 -2.183974 7.277372 8.050633 18 6 0 -0.864729 7.031735 7.769227 19 6 0 2.980445 4.692242 11.259923 20 6 0 0.122832 6.437036 8.679357 21 6 0 -0.115430 6.360053 10.059234 22 6 0 0.815435 5.786379 10.908631 23 6 0 2.015158 5.281930 10.387161 24 6 0 2.268676 5.360010 9.011463 25 6 0 1.328018 5.933048 8.170802 26 6 0 0.069224 9.646552 2.735064 27 6 0 1.185621 9.289123 1.978590 28 6 0 1.300296 9.719484 0.666062 29 6 0 0.336643 10.505356 0.054530 30 6 0 -0.781844 10.868901 0.796896 31 6 0 -0.894629 10.438575 2.108512 32 1 0 4.000352 11.863014 6.078385 33 1 0 0.811876 12.606925 3.508971 34 1 0 0.897432 7.979333 5.329612 35 1 0 -2.211485 8.977560 4.142634 36 1 0 -2.733965 7.070047 8.957439 37 1 0 -1.029332 6.766653 10.479625 38 1 0 0.623688 5.733801 11.974868 39 1 0 3.197046 4.969395 8.608664 40 1 0 1.518861 5.987173 7.104870 41 1 0 1.958414 8.674983 2.423758 42 1 0 0.460281 10.822964 -0.974651 43 1 0 -1.568521 11.481842 0.371002 44 1 0 -0.941626 11.084359 4.839491 45 1 0 -0.251108 10.109713 6.148894 46 1 0 -0.485598 6.498871 3.638247 47 1 0 -2.260933 6.517511 3.635837 48 1 0 -1.365848 7.427491 2.407929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710065 5.418595 0.000000 4 O 4.634306 4.241119 4.792660 0.000000 5 N 5.441521 3.878650 5.595278 2.844486 0.000000 6 N 5.931751 5.179144 6.184679 3.081335 1.348549 7 N 7.626902 5.318745 5.639081 4.496299 2.190275 8 N 2.553697 5.260954 7.401642 2.757201 4.375466 9 N 9.342771 12.683330 13.135222 9.003733 10.161976 10 C 7.212073 5.837247 6.159355 4.060715 2.081057 11 C 6.590543 4.011702 5.246933 3.809282 1.344500 12 C 4.083915 3.009919 5.825514 2.419677 1.444857 13 C 4.031219 2.882027 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712533 3.806120 5.594980 2.957450 5.049804 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972830 5.920003 18 C 2.540626 6.346890 8.769922 4.068077 5.337964 19 C 8.183119 11.567535 12.236239 7.969786 9.163183 20 C 3.979654 7.629977 9.466837 4.744396 6.048687 21 C 4.695206 8.722022 10.824426 6.068600 7.047227 22 C 6.069207 9.946464 11.619648 6.954574 7.955823 23 C 6.759193 10.210621 11.198245 6.756733 7.996751 24 C 6.292591 9.301275 9.892459 5.598772 7.132356 25 C 4.977818 7.982368 8.955959 4.460812 6.109261 26 C 5.260948 2.372442 3.624014 2.357488 3.010150 27 C 6.418413 3.621644 2.346607 2.648171 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614969 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602350 1.352646 4.066185 3.684650 3.674676 32 H 7.999574 6.912358 6.800802 4.784153 3.123167 33 H 6.771569 3.403988 5.058923 4.300350 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241014 35 H 2.843640 2.286195 6.225284 3.355329 4.111041 36 H 2.447687 7.244727 10.599358 6.036576 6.843726 37 H 4.419057 8.734813 11.356438 6.572869 7.302193 38 H 6.765840 10.809761 12.669240 7.976884 8.806942 39 H 7.118194 9.739803 9.728983 5.785599 7.456697 40 H 4.922039 7.360970 7.944456 3.609801 5.607445 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990265 6.111792 43 H 7.364439 2.554682 4.507690 5.765478 5.434415 44 H 4.146612 2.310725 6.150205 3.359381 2.072098 45 H 3.494413 3.840665 6.765621 2.719068 2.043568 46 H 4.204343 4.648682 5.471303 2.622582 5.177059 47 H 3.462159 4.386392 6.569942 3.940153 5.954600 48 H 4.608851 3.467867 4.877593 3.358350 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442873 6.431301 0.000000 9 N 9.176934 11.266736 7.627292 0.000000 10 C 1.320828 1.357194 5.736785 9.953821 0.000000 11 C 2.201424 1.321532 5.663399 11.336372 2.085638 12 C 2.431783 3.599852 3.369548 10.035349 3.470243 13 C 3.293513 4.409252 2.965304 10.001555 4.286436 14 C 4.606505 5.891237 2.475556 10.044205 5.724076 15 C 5.734173 6.925570 3.169138 10.357305 6.776943 16 C 4.711393 6.427228 1.304397 8.888106 5.982470 17 C 6.029909 8.036492 2.305430 7.756007 7.345657 18 C 5.242468 7.366262 1.377543 6.858406 6.548451 19 C 8.244433 10.391798 6.482177 1.162487 9.106163 20 C 5.631020 7.867924 2.461142 5.389729 6.855023 21 C 6.548315 8.799809 3.730695 4.829853 7.728872 22 C 7.271425 9.522183 4.875028 3.508347 8.344840 23 C 7.191059 9.402553 5.085691 2.591201 8.171506 24 C 6.364057 8.533937 4.248320 3.508870 7.346043 25 C 5.531448 7.727817 2.867752 4.830974 6.646639 26 C 4.017574 4.363367 4.421440 11.335009 4.647102 27 C 4.389691 4.473320 5.177428 11.500561 4.769595 28 C 5.473601 5.047015 6.526684 12.813685 5.614692 29 C 6.165278 5.500885 7.201883 13.904812 6.287138 30 C 5.906983 5.407486 6.683474 13.777984 6.194176 31 C 4.901911 4.858142 5.358667 12.559366 5.423568 32 H 2.100222 2.150303 6.357747 9.659351 1.081906 33 H 3.230202 2.148954 6.155942 12.279564 3.145742 34 H 3.254507 5.039108 1.905310 8.155650 4.395734 35 H 5.082982 6.123227 3.320565 10.940958 6.138245 36 H 6.899885 8.926159 3.349440 7.712874 8.199924 37 H 6.920592 9.125718 4.072042 5.633696 8.125435 38 H 8.104821 10.336395 5.833607 3.491000 9.146999 39 H 6.620199 8.677804 4.888204 3.492309 7.481659 40 H 5.115862 7.206687 2.520809 5.645304 6.207688 41 H 4.181399 4.545550 4.920041 10.691871 4.576081 42 H 7.112502 6.226184 8.275212 14.906222 7.111690 43 H 6.703893 6.076778 7.445128 14.691532 6.962929 44 H 3.259705 3.955400 4.079940 10.964997 4.116297 45 H 2.521038 4.186136 2.760494 9.208794 3.749572 46 H 5.635037 6.959950 2.985502 9.629247 6.663197 47 H 6.634278 7.914939 3.468628 10.540145 7.738840 48 H 6.076780 6.932281 4.175762 11.318402 6.976626 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380052 1.552339 0.000000 14 C 4.787465 2.541600 1.563880 0.000000 15 C 5.883330 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479214 17 C 7.207041 4.782703 4.811569 3.912245 4.669238 18 C 6.669696 4.379747 4.263793 3.667442 4.342918 19 C 10.375039 8.959015 8.918546 8.913520 9.256434 20 C 7.386585 5.359569 5.275885 4.929714 5.473907 21 C 8.379795 6.405393 6.522738 6.142186 6.763154 22 C 9.259336 7.483835 7.588299 7.339742 7.878720 23 C 9.257263 7.670905 7.619831 7.537242 7.927628 24 C 8.368432 6.824715 6.587681 6.593357 6.867911 25 C 7.390746 5.626448 5.332547 5.231805 5.558176 26 C 3.299835 2.514513 1.523586 2.534754 2.994814 27 C 3.724536 3.582690 2.532714 3.619720 3.661285 28 C 4.385755 4.722856 3.806966 4.766733 4.653829 29 C 4.687425 5.082011 4.350900 5.121834 5.092991 30 C 4.351268 4.392919 3.848364 4.420314 4.634082 31 C 3.660247 3.108410 2.562012 3.123695 3.613545 32 H 3.130640 4.457050 5.211510 6.628396 7.627685 33 H 1.081162 2.855835 3.585845 4.860538 5.904527 34 H 4.398150 2.662018 1.921868 2.469773 3.061722 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125493 5.740518 5.870852 4.948533 5.668836 37 H 8.625494 6.561909 6.816783 6.309114 7.040274 38 H 10.098984 8.346843 8.551153 8.270994 8.856977 39 H 8.615640 7.279880 6.927877 7.069097 7.210634 40 H 6.837723 5.136395 4.613922 4.607228 4.787289 41 H 4.019419 3.824103 2.724671 3.859930 3.813249 42 H 5.519599 6.130018 5.434766 6.172652 6.057064 43 H 4.996356 5.073720 4.697679 5.095524 5.347242 44 H 2.718742 1.091196 2.188471 2.810005 4.220995 45 H 3.299559 1.091388 2.176343 2.732618 4.175844 46 H 6.069155 4.220270 2.783100 2.168432 1.092506 47 H 6.834492 4.706990 3.511145 2.170117 1.092910 48 H 5.863045 4.236842 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719449 3.025695 2.501347 3.715870 1.402411 22 C 5.975348 4.403143 3.772229 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428715 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158086 3.762410 2.485259 3.716555 1.401822 26 C 3.860722 6.240608 5.749116 10.280740 6.755626 27 C 4.868212 7.229870 6.544556 10.511701 7.359633 28 C 6.122551 8.522672 7.897233 11.845926 8.739210 29 C 6.573674 8.983933 8.545519 12.897395 9.538584 30 C 5.869205 8.214728 7.958902 12.719311 9.088073 31 C 4.527935 6.853059 6.606902 11.479759 7.760383 32 H 6.768696 7.947563 7.061814 8.905534 7.158314 33 H 5.721198 7.616164 7.214121 11.288142 8.079307 34 H 2.422900 4.170344 3.155135 7.093131 3.768220 35 H 2.118887 4.261907 4.330377 9.796729 5.699575 36 H 3.489508 1.080635 2.215256 6.603777 2.939273 37 H 4.825928 2.737524 2.728300 4.581523 2.162659 38 H 6.862921 5.066083 4.646227 2.674004 3.406726 39 H 6.183358 5.881627 4.632053 2.674491 3.407310 40 H 3.779864 4.033617 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746004 6.892771 42 H 7.638022 10.050823 9.622083 13.914804 10.608964 43 H 6.515103 8.776849 8.662131 13.614711 9.866078 44 H 3.376587 5.133031 5.001303 9.872373 6.121704 45 H 2.554310 3.921063 3.532133 8.118777 4.475671 46 H 2.763849 4.791627 4.182425 8.565472 5.078070 47 H 2.689319 4.480372 4.393032 9.430289 5.579060 48 H 3.434345 5.703681 5.399191 10.233751 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029859 9.070003 9.021705 7.912345 6.702382 27 C 8.693043 9.599577 9.351459 8.128483 7.044644 28 C 10.075800 10.982469 10.709934 9.465120 8.405891 29 C 10.838911 11.845230 11.698925 10.508757 9.368174 30 C 10.323020 11.429371 11.445988 10.350491 9.120782 31 C 8.969697 10.099967 10.178107 9.135045 7.873455 32 H 7.941625 8.390499 8.112781 7.341029 6.832575 33 H 9.098860 10.063539 10.119928 9.215067 8.157187 34 H 5.100714 5.995100 5.839872 4.721990 3.527754 35 H 6.800805 8.069981 8.397399 7.540822 6.166301 36 H 2.928271 4.248905 5.272157 5.287113 4.290836 37 H 1.085021 2.132639 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396794 3.873464 3.393687 2.142581 1.084234 41 H 8.243799 9.035679 8.656316 7.381271 6.398760 42 H 11.916192 12.911456 12.736226 11.525477 10.406899 43 H 11.054684 12.213237 12.312802 11.263146 10.000796 44 H 7.088539 8.245624 8.554963 7.776861 6.541019 45 H 5.419328 6.517961 6.812221 6.091247 4.901661 46 H 6.433146 7.420162 7.299490 6.144467 4.914612 47 H 6.774069 7.930456 8.086532 7.124221 5.812752 48 H 7.825947 8.928224 8.927641 7.816067 6.534599 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380243 2.723132 2.395690 1.385005 32 H 5.616428 5.599637 6.417029 7.180029 7.193871 33 H 3.148694 3.672813 4.081422 4.071314 3.593887 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762325 4.039863 4.996961 5.053683 4.100611 36 H 7.294806 8.306130 9.593837 10.024558 9.210675 37 H 8.335399 9.139829 10.509634 11.159140 10.518790 38 H 10.049429 10.624578 12.009686 12.843075 12.381108 39 H 8.133772 8.164788 9.447007 10.583098 10.566905 40 H 5.881131 6.106772 7.445547 8.456885 8.301509 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405939 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741845 3.991592 4.930173 4.986488 4.051484 45 H 3.459966 4.486535 5.711444 6.135410 5.431568 46 H 3.321364 3.651430 4.732404 5.437925 5.220939 47 H 4.003988 4.723033 5.635117 5.956179 5.402026 48 H 2.662833 3.187475 3.923729 4.232045 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461404 0.000000 33 H 3.094380 4.161930 0.000000 34 H 4.431121 5.027102 4.973596 0.000000 35 H 2.829546 7.117576 4.765977 3.474297 0.000000 36 H 7.850983 8.752857 8.539076 5.212962 5.205183 37 H 9.142029 8.404852 9.278408 5.630778 6.814914 38 H 11.035631 9.150827 10.906267 7.019742 8.938907 39 H 9.428983 7.387124 9.488297 5.010004 8.078553 40 H 7.113614 6.460417 7.566468 2.739784 5.624298 41 H 3.368901 5.262067 4.237028 3.170741 4.520415 42 H 3.389606 7.959844 4.838285 6.929723 6.060566 43 H 2.135762 7.983223 4.096212 6.552579 4.572750 44 H 2.806686 5.154058 2.676427 3.641914 2.556707 45 H 4.104504 4.599342 3.786185 2.555168 3.024885 46 H 4.246017 7.406217 6.245676 2.639176 3.062187 47 H 4.424280 8.587441 6.821966 3.870538 2.512196 48 H 3.062405 7.870337 5.725496 3.736736 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305401 0.000000 38 H 4.707894 2.456625 0.000000 39 H 6.301689 4.959123 4.305557 0.000000 40 H 4.763524 4.299983 4.958065 2.472565 0.000000 41 H 8.202636 8.801440 10.082447 7.315645 5.415749 42 H 11.087561 12.242265 13.914608 11.558291 9.475448 43 H 9.723635 11.167273 13.133752 11.531768 9.223247 44 H 6.023676 7.103619 9.054959 8.290239 6.096494 45 H 4.826186 5.526022 7.338654 6.660563 4.587157 46 H 5.803033 6.868174 8.444826 6.372300 4.036974 47 H 5.371080 6.958186 8.858593 7.544218 5.157741 48 H 6.700418 8.105692 9.917316 8.081545 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477845 5.986477 4.529721 0.000000 45 H 4.562574 7.194421 6.082956 1.772368 0.000000 46 H 3.490507 6.393066 6.056204 4.762105 4.404147 47 H 4.891494 6.870118 5.981902 4.903616 4.822735 48 H 3.550663 5.128920 4.541795 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563162334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000015 -0.000001 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 582. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2449 1405. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000201 0.000000495 0.000000413 2 9 0.000000258 0.000001096 0.000000695 3 9 -0.000000424 0.000000478 0.000000007 4 8 -0.000000091 -0.000000011 -0.000000181 5 7 0.000000625 -0.000000415 0.000000593 6 7 0.000000527 -0.000000452 0.000000054 7 7 0.000001204 -0.000000330 0.000000562 8 7 0.000000172 -0.000000047 -0.000000188 9 7 -0.000000465 -0.000002058 -0.000001150 10 6 0.000000815 -0.000000741 0.000000237 11 6 0.000000782 -0.000000179 0.000000709 12 6 0.000000616 0.000000306 0.000000359 13 6 0.000000128 0.000000316 0.000000357 14 6 -0.000000112 0.000000542 0.000000089 15 6 -0.000000591 0.000000806 -0.000000079 16 6 -0.000000497 0.000000624 -0.000000118 17 6 -0.000000134 0.000000234 -0.000000042 18 6 -0.000000603 -0.000000082 0.000000185 19 6 -0.000000451 -0.000001700 -0.000001026 20 6 -0.000000196 -0.000000524 -0.000000352 21 6 -0.000000101 -0.000000710 -0.000000226 22 6 -0.000000026 -0.000001148 -0.000000585 23 6 -0.000000339 -0.000001326 -0.000000733 24 6 -0.000000428 -0.000001185 -0.000000641 25 6 -0.000000269 -0.000000814 -0.000000585 26 6 -0.000000037 0.000000527 0.000000336 27 6 0.000000050 0.000000356 -0.000000121 28 6 -0.000000244 0.000000711 -0.000000012 29 6 -0.000000026 0.000000929 0.000000462 30 6 0.000000254 0.000001108 0.000000428 31 6 -0.000000014 0.000001070 0.000000319 32 1 0.000000937 -0.000001057 0.000000218 33 1 0.000000769 0.000000295 0.000000597 34 1 -0.000000209 -0.000000130 -0.000000112 35 1 -0.000000030 0.000000940 0.000000337 36 1 0.000000086 0.000000170 -0.000000100 37 1 0.000000079 -0.000000539 -0.000000191 38 1 -0.000000048 -0.000001234 -0.000000561 39 1 -0.000000626 -0.000001318 -0.000000938 40 1 -0.000000496 -0.000000612 -0.000000658 41 1 -0.000000265 0.000000110 -0.000000102 42 1 -0.000000074 0.000001115 0.000000459 43 1 0.000000256 0.000001393 0.000000761 44 1 0.000000549 0.000000434 0.000000577 45 1 0.000000455 0.000000015 0.000000351 46 1 -0.000000664 0.000000526 -0.000000268 47 1 -0.000000711 0.000001003 -0.000000088 48 1 -0.000000594 0.000001014 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000613 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 0.000000063 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= 2.18D-11 DEPred=-4.86D-12 R=-4.49D+00 Trust test=-4.49D+00 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.78566744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000023 0.000004 NO Predicted change in Energy=-1.174869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976745 6.695596 2 9 0 -1.994332 10.815299 2.800161 3 9 0 2.387435 9.359504 -0.035674 4 8 0 1.081007 8.426307 4.480074 5 7 0 1.111720 11.204392 5.090344 6 7 0 2.122927 10.931869 5.939917 7 7 0 2.690437 12.624085 4.552355 8 7 0 -0.489788 7.380850 6.490491 9 7 0 3.765621 4.212189 11.970150 10 6 0 3.042701 11.807995 5.577968 11 6 0 1.467064 12.210279 4.272051 12 6 0 -0.110323 10.433974 5.116348 13 6 0 -0.055212 9.193690 4.184461 14 6 0 -1.352948 8.342992 4.379185 15 6 0 -1.366350 7.119119 3.456258 16 6 0 -1.476125 7.894298 5.808609 17 6 0 -2.183974 7.277369 8.050630 18 6 0 -0.864729 7.031732 7.769226 19 6 0 2.980442 4.692238 11.259923 20 6 0 0.122832 6.437034 8.679356 21 6 0 -0.115413 6.360089 10.059238 22 6 0 0.815451 5.786415 10.908635 23 6 0 2.015156 5.281928 10.387161 24 6 0 2.268657 5.359970 9.011457 25 6 0 1.328000 5.933010 8.170796 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185627 9.289127 1.978593 28 6 0 1.300303 9.719491 0.666065 29 6 0 0.336650 10.505361 0.054534 30 6 0 -0.781839 10.868904 0.796898 31 6 0 -0.894626 10.438575 2.108514 32 1 0 4.000352 11.863020 6.078363 33 1 0 0.811842 12.606951 3.509000 34 1 0 0.897433 7.979329 5.329611 35 1 0 -2.211483 8.977553 4.142629 36 1 0 -2.733965 7.070042 8.957436 37 1 0 -1.029300 6.766721 10.479632 38 1 0 0.623718 5.733867 11.974876 39 1 0 3.197014 4.969326 8.608656 40 1 0 1.518829 5.987106 7.104860 41 1 0 1.958421 8.674987 2.423761 42 1 0 0.460289 10.822971 -0.974646 43 1 0 -1.568517 11.481843 0.371004 44 1 0 -0.941632 11.084349 4.839496 45 1 0 -0.251106 10.109705 6.148897 46 1 0 -0.485589 6.498868 3.638245 47 1 0 -2.260925 6.517504 3.635830 48 1 0 -1.365838 7.427487 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916608 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441518 3.878645 5.595276 2.844491 0.000000 6 N 5.931757 5.179139 6.184657 3.081328 1.348549 7 N 7.626899 5.318735 5.639087 4.496313 2.190276 8 N 2.553697 5.260953 7.401643 2.757201 4.375468 9 N 9.342770 12.683328 13.135222 9.003731 10.161980 10 C 7.212076 5.837238 6.159338 4.060717 2.081057 11 C 6.590535 4.011694 5.246951 3.809299 1.344500 12 C 4.083911 3.009920 5.825514 2.419678 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842908 15 C 3.712536 3.806122 5.594981 2.957447 5.049804 16 C 1.734592 4.225109 7.157483 2.930352 4.262578 17 C 1.713029 6.334062 9.519526 4.972830 5.920001 18 C 2.540625 6.346888 8.769923 4.068077 5.337963 19 C 8.183118 11.567533 12.236239 7.969785 9.163186 20 C 3.979654 7.629975 9.466837 4.744394 6.048687 21 C 4.695207 8.722008 10.824416 6.068587 7.047201 22 C 6.069209 9.946452 11.619638 6.954563 7.955801 23 C 6.759192 10.210620 11.198245 6.756732 7.996753 24 C 6.292589 9.301284 9.892470 5.598783 7.132384 25 C 4.977815 7.982378 8.955971 4.460826 6.109291 26 C 5.260947 2.372442 3.624015 2.357488 3.010148 27 C 6.418414 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033246 4.670625 29 C 7.835510 3.614970 2.350925 4.945901 5.142836 30 C 6.922661 2.342237 3.607737 4.796067 4.704444 31 C 5.602349 1.352646 4.066185 3.684650 3.674671 32 H 7.999581 6.912349 6.800775 4.784151 3.123167 33 H 6.771556 3.403980 5.058964 4.300374 2.134888 34 H 4.096397 4.775264 5.736834 0.977345 3.241018 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244725 10.599358 6.036575 6.843723 37 H 4.419060 8.734789 11.356419 6.572847 7.302145 38 H 6.765843 10.809743 12.669225 7.976867 8.806906 39 H 7.118191 9.739819 9.729004 5.785619 7.456744 40 H 4.922034 7.360990 7.944480 3.609832 5.607503 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111788 43 H 7.364438 2.554682 4.507690 5.765478 5.434410 44 H 4.146603 2.310726 6.150208 3.359381 2.072097 45 H 3.494411 3.840668 6.765620 2.719067 2.043568 46 H 4.204346 4.648684 5.471306 2.622579 5.177060 47 H 3.462163 4.386394 6.569943 3.940151 5.954600 48 H 4.608854 3.467870 4.877594 3.358347 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442877 6.431308 0.000000 9 N 9.176942 11.266753 7.627291 0.000000 10 C 1.320828 1.357194 5.736793 9.953837 0.000000 11 C 2.201424 1.321532 5.663403 11.336382 2.085638 12 C 2.431784 3.599852 3.369545 10.035345 3.470243 13 C 3.293506 4.409257 2.965303 10.001553 4.286433 14 C 4.606504 5.891240 2.475556 10.044204 5.724076 15 C 5.734168 6.925575 3.169138 10.357303 6.776941 16 C 4.711397 6.427231 1.304397 8.888105 5.982475 17 C 6.029915 8.036491 2.305430 7.756007 7.345663 18 C 5.242474 7.366266 1.377543 6.858406 6.548458 19 C 8.244440 10.391813 6.482176 1.162487 9.106178 20 C 5.631026 7.867931 2.461142 5.389728 6.855032 21 C 6.548293 8.799785 3.730692 4.829853 7.728851 22 C 7.271407 9.522164 4.875025 3.508347 8.344824 23 C 7.191066 9.402566 5.085691 2.591201 8.171520 24 C 6.364091 8.533983 4.248322 3.508869 7.346088 25 C 5.531485 7.727862 2.867755 4.830974 6.646684 26 C 4.017561 4.363368 4.421440 11.335008 4.647092 27 C 4.389673 4.473326 5.177429 11.500560 4.769582 28 C 5.473581 5.047018 6.526684 12.813684 5.614676 29 C 6.165260 5.500881 7.201883 13.904811 6.287120 30 C 5.906969 5.407478 6.683474 13.777983 6.194160 31 C 4.901900 4.858136 5.358666 12.559365 5.423556 32 H 2.100222 2.150303 6.357756 9.659372 1.081906 33 H 3.230202 2.148954 6.155946 12.279573 3.145742 34 H 3.254505 5.039122 1.905309 8.155648 4.395740 35 H 5.082982 6.123225 3.320565 10.940957 6.138244 36 H 6.899894 8.926157 3.349440 7.712872 8.199931 37 H 6.920550 9.125666 4.072035 5.633697 8.125389 38 H 8.104788 10.336357 5.833603 3.491000 9.146964 39 H 6.620253 8.677877 4.888208 3.492308 7.481730 40 H 5.115927 7.206763 2.520816 5.645304 6.207763 41 H 4.181379 4.545562 4.920042 10.691870 4.576070 42 H 7.112483 6.226180 8.275212 14.906221 7.111672 43 H 6.703881 6.076767 7.445128 14.691531 6.962914 44 H 3.259708 3.955396 4.079934 10.964991 4.116298 45 H 2.521044 4.186136 2.760490 9.208788 3.749575 46 H 5.635029 6.959959 2.985501 9.629243 6.663196 47 H 6.634275 7.914944 3.468628 10.540144 7.738839 48 H 6.076771 6.932285 4.175762 11.318399 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965568 2.518982 1.503247 2.479215 17 C 7.207034 4.782697 4.811567 3.912246 4.669241 18 C 6.669696 4.379741 4.263791 3.667442 4.342919 19 C 10.375048 8.959010 8.918544 8.913519 9.256432 20 C 7.386586 5.359563 5.275882 4.929713 5.473907 21 C 8.379767 6.405367 6.522724 6.142182 6.763159 22 C 9.259314 7.483813 7.588287 7.339739 7.878723 23 C 9.257269 7.670900 7.619829 7.537241 7.927627 24 C 8.368468 6.824729 6.587691 6.593359 6.867905 25 C 7.390783 5.626465 5.332559 5.231808 5.558170 26 C 3.299843 2.514513 1.523586 2.534754 2.994815 27 C 3.724551 3.582690 2.532715 3.619721 3.661286 28 C 4.385769 4.722856 3.806966 4.766733 4.653831 29 C 4.687433 5.082012 4.350900 5.121835 5.092992 30 C 4.351269 4.392920 3.848365 4.420314 4.634083 31 C 3.660246 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211505 6.628395 7.627681 33 H 1.081162 2.855834 3.585858 4.860543 5.904540 34 H 4.398165 2.662017 1.921868 2.469773 3.061720 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125486 5.740513 5.870851 4.948534 5.668839 37 H 8.625440 6.561865 6.816759 6.309107 7.040282 38 H 10.098944 8.346810 8.551134 8.270990 8.856983 39 H 8.615700 7.279908 6.927895 7.069101 7.210624 40 H 6.837790 5.136433 4.613948 4.607234 4.787275 41 H 4.019440 3.824102 2.724671 3.859931 3.813250 42 H 5.519606 6.130019 5.434767 6.172652 6.057065 43 H 4.996352 5.073721 4.697679 5.095524 5.347244 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732619 4.175844 46 H 6.069167 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267217 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280739 6.755625 27 C 4.868213 7.229870 6.544557 10.511700 7.359633 28 C 6.122551 8.522672 7.897233 11.845926 8.739210 29 C 6.573674 8.983932 8.545518 12.897394 9.538583 30 C 5.869204 8.214727 7.958901 12.719310 9.088072 31 C 4.527935 6.853057 6.606900 11.479757 7.760382 32 H 6.768702 7.947573 7.061825 8.905554 7.158327 33 H 5.721197 7.616151 7.214117 11.288149 8.079306 34 H 2.422901 4.170343 3.155135 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825924 2.737532 2.728299 4.581524 2.162659 38 H 6.862919 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407310 40 H 3.779867 4.033610 2.685885 4.591029 2.151809 41 H 4.884954 7.125618 6.264539 9.746003 6.892771 42 H 7.638022 10.050823 9.622082 13.914804 10.608963 43 H 6.515103 8.776847 8.662129 13.614710 9.866077 44 H 3.376580 5.133020 5.001293 9.872367 6.121695 45 H 2.554309 3.921057 3.532126 8.118770 4.475663 46 H 2.763849 4.791629 4.182426 8.565469 5.078071 47 H 2.689320 4.480377 4.393035 9.430288 5.579062 48 H 3.434345 5.703683 5.399192 10.233748 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029846 9.069992 9.021704 7.912355 6.702393 27 C 8.693032 9.599567 9.351459 8.128494 7.044656 28 C 10.075789 10.982459 10.709934 9.465130 8.405902 29 C 10.838900 11.845219 11.698924 10.508767 9.368185 30 C 10.323007 11.429359 11.445987 10.350500 9.120792 31 C 8.969684 10.099955 10.178106 9.135054 7.873465 32 H 7.941608 8.390485 8.112799 7.341080 6.832625 33 H 9.098830 10.063515 10.119932 9.215101 8.157221 34 H 5.100703 5.995090 5.839870 4.722000 3.527768 35 H 6.800801 8.069977 8.397398 7.540825 6.166305 36 H 2.928279 4.248910 5.272155 5.287107 4.290829 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243789 9.035669 8.656316 7.381282 6.398772 42 H 11.916181 12.911446 12.736226 11.525487 10.406910 43 H 11.054671 12.213225 12.312800 11.263155 10.000806 44 H 7.088510 8.245599 8.554956 7.776871 6.541031 45 H 5.419298 6.517936 6.812213 6.091259 4.901677 46 H 6.433152 7.420166 7.299488 6.144458 4.914603 47 H 6.774081 7.930466 8.086531 7.124210 5.812740 48 H 7.825950 8.928226 8.927640 7.816062 6.534594 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616414 5.599618 6.417005 7.180005 7.193851 33 H 3.148715 3.672848 4.081458 4.071341 3.593901 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294805 8.306130 9.593838 10.024558 9.210674 37 H 8.335376 9.139809 10.509614 11.159118 10.518768 38 H 10.049411 10.624562 12.009670 12.843058 12.381090 39 H 8.133791 8.164809 9.447027 10.583117 10.566922 40 H 5.881155 6.106798 7.445571 8.456907 8.301530 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321366 3.651433 4.732407 5.437928 5.220942 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923730 4.232047 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461390 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027105 4.973614 0.000000 35 H 2.829545 7.117575 4.765973 3.474297 0.000000 36 H 7.850982 8.752870 8.539061 5.212962 5.205185 37 H 9.142006 8.404810 9.278351 5.630758 6.814906 38 H 11.035613 9.150795 10.906225 7.019727 8.938902 39 H 9.429000 7.387202 9.488354 5.010022 8.078559 40 H 7.113636 6.460496 7.566530 2.739816 5.624305 41 H 3.368901 5.262048 4.237065 3.170741 4.520415 42 H 3.389606 7.959818 4.838311 6.929723 6.060564 43 H 2.135761 7.983204 4.096216 6.552580 4.572748 44 H 2.806688 5.154059 2.676416 3.641912 2.556704 45 H 4.104506 4.599347 3.786180 2.555166 3.024889 46 H 4.246020 7.406212 6.245695 2.639173 3.062187 47 H 4.424281 8.587438 6.821975 3.870537 2.512196 48 H 3.062407 7.870328 5.725513 3.736733 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305422 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301680 4.959124 4.305556 0.000000 40 H 4.763512 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801421 10.082432 7.315666 5.415776 42 H 11.087560 12.242244 13.914591 11.558309 9.475469 43 H 9.723634 11.167250 13.133734 11.531785 9.223267 44 H 6.023666 7.103572 9.054923 8.290263 6.096526 45 H 4.826181 5.525974 7.338618 6.660588 4.587194 46 H 5.803035 6.868183 8.444833 6.372287 4.036955 47 H 5.371085 6.958206 8.858609 7.544200 5.157716 48 H 6.700420 8.105697 9.917320 8.081537 5.697122 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490509 6.393069 6.056207 4.762102 4.404145 47 H 4.891495 6.870119 5.981904 4.903613 4.822736 48 H 3.550662 5.128922 4.541798 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561788869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000026 0.000004 -0.000008 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000671 0.000000194 2 9 0.000000381 0.000001066 0.000000637 3 9 -0.000000311 0.000000454 -0.000000086 4 8 -0.000000112 -0.000000016 -0.000000031 5 7 0.000000712 -0.000000011 0.000000441 6 7 0.000000677 -0.000000578 0.000000218 7 7 0.000000965 -0.000000485 0.000000515 8 7 -0.000000183 0.000000037 -0.000000115 9 7 -0.000000375 -0.000002115 -0.000001065 10 6 0.000000889 -0.000000693 0.000000403 11 6 0.000000727 -0.000000140 0.000000406 12 6 0.000000438 0.000000214 0.000000407 13 6 -0.000000034 0.000000349 0.000000085 14 6 -0.000000161 0.000000654 0.000000152 15 6 -0.000000582 0.000000812 -0.000000076 16 6 -0.000000186 0.000000338 0.000000146 17 6 -0.000000032 0.000000181 -0.000000014 18 6 -0.000000040 -0.000000131 -0.000000212 19 6 -0.000000670 -0.000001550 -0.000001213 20 6 -0.000000190 -0.000000518 -0.000000414 21 6 -0.000000071 -0.000000734 -0.000000294 22 6 -0.000000047 -0.000001177 -0.000000583 23 6 -0.000000201 -0.000001404 -0.000000700 24 6 -0.000000474 -0.000001143 -0.000000604 25 6 -0.000000372 -0.000000748 -0.000000575 26 6 0.000000025 0.000000573 0.000000177 27 6 -0.000000238 0.000000421 0.000000133 28 6 -0.000000163 0.000000587 0.000000150 29 6 -0.000000049 0.000000992 0.000000323 30 6 0.000000078 0.000001136 0.000000607 31 6 0.000000183 0.000000877 0.000000532 32 1 0.000000931 -0.000001057 0.000000243 33 1 0.000000891 0.000000216 0.000000704 34 1 -0.000000116 -0.000000128 -0.000000183 35 1 -0.000000011 0.000000880 0.000000346 36 1 -0.000000073 0.000000162 0.000000120 37 1 0.000000024 -0.000000577 -0.000000177 38 1 -0.000000089 -0.000001262 -0.000000558 39 1 -0.000000612 -0.000001268 -0.000000960 40 1 -0.000000476 -0.000000578 -0.000000560 41 1 -0.000000284 0.000000139 -0.000000150 42 1 -0.000000067 0.000001144 0.000000374 43 1 0.000000235 0.000001424 0.000000718 44 1 0.000000616 0.000000436 0.000000616 45 1 0.000000491 0.000000013 0.000000324 46 1 -0.000000722 0.000000548 -0.000000283 47 1 -0.000000696 0.000001002 -0.000000100 48 1 -0.000000597 0.000000982 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000046 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= -3.05D-11 DEPred=-1.17D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-4.00290824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85590 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 -0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 -0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 -0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.813549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976749 6.695600 2 9 0 -1.994332 10.815305 2.800162 3 9 0 2.387422 9.359487 -0.035681 4 8 0 1.081004 8.426310 4.480074 5 7 0 1.111729 11.204390 5.090342 6 7 0 2.122924 10.931872 5.939932 7 7 0 2.690466 12.624058 4.552347 8 7 0 -0.489790 7.380858 6.490495 9 7 0 3.765627 4.212199 11.970149 10 6 0 3.042710 11.807982 5.577979 11 6 0 1.467093 12.210258 4.272034 12 6 0 -0.110320 10.433981 5.116345 13 6 0 -0.055215 9.193694 4.184461 14 6 0 -1.352952 8.343000 4.379190 15 6 0 -1.366361 7.119127 3.456263 16 6 0 -1.476127 7.894306 5.808614 17 6 0 -2.183976 7.277369 8.050632 18 6 0 -0.864731 7.031735 7.769228 19 6 0 2.980447 4.692246 11.259922 20 6 0 0.122832 6.437037 8.679358 21 6 0 -0.115436 6.360039 10.059233 22 6 0 0.815430 5.786367 10.908629 23 6 0 2.015159 5.281933 10.387161 24 6 0 2.268683 5.360027 9.011465 25 6 0 1.328024 5.933064 8.170804 26 6 0 0.069223 9.646552 2.735064 27 6 0 1.185619 9.289121 1.978589 28 6 0 1.300293 9.719480 0.666060 29 6 0 0.336642 10.505353 0.054529 30 6 0 -0.781845 10.868901 0.796896 31 6 0 -0.894629 10.438576 2.108512 32 1 0 4.000356 11.863007 6.078386 33 1 0 0.811884 12.606922 3.508968 34 1 0 0.897430 7.979334 5.329612 35 1 0 -2.211486 8.977564 4.142636 36 1 0 -2.733968 7.070043 8.957437 37 1 0 -1.029344 6.766627 10.479624 38 1 0 0.623677 5.733777 11.974864 39 1 0 3.197059 4.969424 8.608667 40 1 0 1.518872 5.987199 7.104873 41 1 0 1.958411 8.674979 2.423757 42 1 0 0.460278 10.822959 -0.974652 43 1 0 -1.568521 11.481842 0.371002 44 1 0 -0.941624 11.084362 4.839490 45 1 0 -0.251107 10.109715 6.148894 46 1 0 -0.485601 6.498874 3.638248 47 1 0 -2.260936 6.517514 3.635839 48 1 0 -1.365852 7.427494 2.407930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916613 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634307 4.241120 4.792660 0.000000 5 N 5.441525 3.878650 5.595281 2.844485 0.000000 6 N 5.931754 5.179145 6.184683 3.081334 1.348549 7 N 7.626907 5.318747 5.639083 4.496296 2.190275 8 N 2.553697 5.260954 7.401641 2.757201 4.375464 9 N 9.342771 12.683328 13.135219 9.003730 10.161971 10 C 7.212076 5.837248 6.159359 4.060713 2.081057 11 C 6.590548 4.011703 5.246934 3.809279 1.344500 12 C 4.083920 3.009919 5.825514 2.419677 1.444856 13 C 4.031221 2.882027 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874923 2.437470 3.842908 15 C 3.712531 3.806120 5.594977 2.957450 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262578 17 C 1.713029 6.334067 9.519525 4.972831 5.920007 18 C 2.540625 6.346891 8.769922 4.068078 5.337965 19 C 8.183119 11.567533 12.236235 7.969784 9.163178 20 C 3.979654 7.629978 9.466836 4.744395 6.048686 21 C 4.695206 8.722027 10.824429 6.068604 7.047237 22 C 6.069208 9.946468 11.619650 6.954577 7.955830 23 C 6.759194 10.210621 11.198243 6.756732 7.996747 24 C 6.292592 9.301271 9.892452 5.598765 7.132343 25 C 4.977819 7.982364 8.955953 4.460806 6.109248 26 C 5.260949 2.372442 3.624015 2.357488 3.010151 27 C 6.418414 3.621644 2.346607 2.648172 3.654685 28 C 7.588212 4.075509 1.343088 4.033247 4.670630 29 C 7.835510 3.614970 2.350925 4.945901 5.142842 30 C 6.922663 2.342237 3.607737 4.796067 4.704451 31 C 5.602352 1.352646 4.066185 3.684650 3.674677 32 H 7.999577 6.912359 6.800807 4.784151 3.123167 33 H 6.771576 3.403990 5.058922 4.300347 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241012 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244729 10.599357 6.036577 6.843730 37 H 4.419058 8.734823 11.356445 6.572877 7.302212 38 H 6.765840 10.809767 12.669244 7.976889 8.806954 39 H 7.118194 9.739795 9.728973 5.785588 7.456676 40 H 4.922040 7.360961 7.944445 3.609787 5.607422 41 H 6.555247 4.510749 2.588713 2.249471 3.771666 42 H 8.869207 4.502709 2.595632 5.990265 6.111794 43 H 7.364441 2.554682 4.507690 5.765478 5.434417 44 H 4.146619 2.310724 6.150205 3.359381 2.072098 45 H 3.494418 3.840664 6.765622 2.719069 2.043568 46 H 4.204341 4.648682 5.471300 2.622582 5.177057 47 H 3.462155 4.386393 6.569939 3.940152 5.954599 48 H 4.608849 3.467866 4.877591 3.358351 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442870 6.431298 0.000000 9 N 9.176927 11.266727 7.627292 0.000000 10 C 1.320828 1.357194 5.736782 9.953812 0.000000 11 C 2.201424 1.321532 5.663397 11.336365 2.085638 12 C 2.431783 3.599852 3.369547 10.035346 3.470243 13 C 3.293513 4.409251 2.965304 10.001553 4.286435 14 C 4.606504 5.891236 2.475556 10.044204 5.724075 15 C 5.734173 6.925569 3.169139 10.357306 6.776942 16 C 4.711392 6.427228 1.304397 8.888105 5.982469 17 C 6.029911 8.036496 2.305430 7.756008 7.345660 18 C 5.242468 7.366263 1.377543 6.858406 6.548450 19 C 8.244426 10.391790 6.482176 1.162487 9.106155 20 C 5.631018 7.867922 2.461142 5.389728 6.855020 21 C 6.548324 8.799819 3.730697 4.829852 7.728881 22 C 7.271431 9.522190 4.875028 3.508347 8.344846 23 C 7.191054 9.402547 5.085691 2.591201 8.171500 24 C 6.364040 8.533919 4.248319 3.508869 7.346024 25 C 5.531432 7.727800 2.867751 4.830973 6.646620 26 C 4.017575 4.363367 4.421439 11.335007 4.647103 27 C 4.389693 4.473321 5.177428 11.500558 4.769597 28 C 5.473604 5.047017 6.526683 12.813682 5.614695 29 C 6.165281 5.500888 7.201883 13.904809 6.287141 30 C 5.906985 5.407489 6.683474 13.777982 6.194179 31 C 4.901912 4.858144 5.358667 12.559365 5.423570 32 H 2.100222 2.150303 6.357743 9.659339 1.081906 33 H 3.230202 2.148954 6.155941 12.279559 3.145742 34 H 3.254505 5.039105 1.905309 8.155648 4.395732 35 H 5.082981 6.123228 3.320565 10.940957 6.138245 36 H 6.899889 8.926164 3.349440 7.712875 8.199928 37 H 6.920611 9.125738 4.072044 5.633695 8.125455 38 H 8.104834 10.336409 5.833608 3.490999 9.147012 39 H 6.620173 8.677776 4.888202 3.492309 7.481629 40 H 5.115834 7.206658 2.520807 5.645303 6.207657 41 H 4.181401 4.545550 4.920040 10.691868 4.576082 42 H 7.112505 6.226188 8.275211 14.906219 7.111694 43 H 6.703895 6.076781 7.445128 14.691530 6.962932 44 H 3.259705 3.955400 4.079941 10.964996 4.116298 45 H 2.521038 4.186136 2.760493 9.208793 3.749572 46 H 5.635035 6.959947 2.985503 9.629247 6.663195 47 H 6.634277 7.914938 3.468629 10.540146 7.738839 48 H 6.076780 6.932281 4.175763 11.318403 6.976625 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380051 1.552339 0.000000 14 C 4.787464 2.541600 1.563880 0.000000 15 C 5.883328 3.914303 2.559923 1.532918 0.000000 16 C 5.445279 2.965572 2.518983 1.503247 2.479214 17 C 7.207045 4.782708 4.811570 3.912245 4.669236 18 C 6.669697 4.379749 4.263794 3.667443 4.342918 19 C 10.375033 8.959013 8.918544 8.913520 9.256435 20 C 7.386584 5.359570 5.275885 4.929714 5.473907 21 C 8.379804 6.405402 6.522743 6.142188 6.763153 22 C 9.259343 7.483842 7.588303 7.339743 7.878719 23 C 9.257258 7.670904 7.619830 7.537242 7.927629 24 C 8.368417 6.824707 6.587676 6.593356 6.867914 25 C 7.390732 5.626439 5.332541 5.231804 5.558179 26 C 3.299834 2.514513 1.523586 2.534754 2.994813 27 C 3.724535 3.582691 2.532715 3.619719 3.661283 28 C 4.385755 4.722856 3.806967 4.766732 4.653827 29 C 4.687427 5.082012 4.350900 5.121834 5.092989 30 C 4.351270 4.392919 3.848364 4.420313 4.634080 31 C 3.660248 3.108411 2.562013 3.123695 3.613545 32 H 3.130640 4.457050 5.211510 6.628395 7.627684 33 H 1.081162 2.855835 3.585844 4.860538 5.904525 34 H 4.398148 2.662017 1.921868 2.469773 3.061722 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125499 5.740523 5.870854 4.948533 5.668834 37 H 8.625513 6.561925 6.816792 6.309118 7.040272 38 H 10.098997 8.346853 8.551158 8.270996 8.856975 39 H 8.615616 7.279867 6.927867 7.069095 7.210637 40 H 6.837698 5.136378 4.613910 4.607225 4.787294 41 H 4.019418 3.824103 2.724671 3.859929 3.813247 42 H 5.519601 6.130019 5.434766 6.172651 6.057062 43 H 4.996358 5.073720 4.697679 5.095524 5.347241 44 H 2.718743 1.091196 2.188471 2.810005 4.220995 45 H 3.299560 1.091388 2.176342 2.732617 4.175843 46 H 6.069152 4.220270 2.783099 2.168432 1.092506 47 H 6.834492 4.706991 3.511144 2.170117 1.092910 48 H 5.863044 4.236842 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719451 3.025694 2.501347 3.715869 1.402411 22 C 5.975349 4.403143 3.772230 2.451083 2.423368 23 C 6.322710 5.203256 4.267217 1.428714 2.798528 24 C 5.541158 4.942224 3.762452 2.451143 2.423824 25 C 4.158086 3.762412 2.485260 3.716555 1.401822 26 C 3.860723 6.240609 5.749117 10.280738 6.755626 27 C 4.868212 7.229870 6.544557 10.511698 7.359633 28 C 6.122550 8.522672 7.897233 11.845924 8.739210 29 C 6.573673 8.983933 8.545519 12.897393 9.538583 30 C 5.869205 8.214729 7.958903 12.719309 9.088073 31 C 4.527936 6.853060 6.606903 11.479757 7.760383 32 H 6.768695 7.947565 7.061813 8.905523 7.158310 33 H 5.721199 7.616169 7.214122 11.288137 8.079307 34 H 2.422900 4.170344 3.155136 7.093129 3.768220 35 H 2.118887 4.261907 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603779 2.939274 37 H 4.825931 2.737523 2.728301 4.581522 2.162660 38 H 6.862923 5.066082 4.646227 2.674003 3.406726 39 H 6.183357 5.881628 4.632054 2.674491 3.407310 40 H 3.779863 4.033619 2.685886 4.591028 2.151809 41 H 4.884952 7.125616 6.264538 9.746001 6.892770 42 H 7.638022 10.050824 9.622083 13.914802 10.608963 43 H 6.515104 8.776850 8.662132 13.614709 9.866079 44 H 3.376589 5.133037 5.001306 9.872372 6.121706 45 H 2.554311 3.921068 3.532135 8.118776 4.475672 46 H 2.763849 4.791625 4.182425 8.565472 5.078071 47 H 2.689318 4.480369 4.393031 9.430289 5.579060 48 H 3.434345 5.703679 5.399191 10.233751 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789600 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029864 9.070006 9.021704 7.912340 6.702376 27 C 8.693047 9.599580 9.351458 8.128477 7.044638 28 C 10.075804 10.982472 10.709932 9.465114 8.405885 29 C 10.838915 11.845233 11.698923 10.508751 9.368169 30 C 10.323024 11.429374 11.445987 10.350486 9.120777 31 C 8.969702 10.099970 10.178107 9.135040 7.873450 32 H 7.941634 8.390504 8.112773 7.341008 6.832555 33 H 9.098870 10.063546 10.119924 9.215054 8.157175 34 H 5.100718 5.995103 5.839870 4.721985 3.527748 35 H 6.800807 8.069982 8.397399 7.540821 6.166300 36 H 2.928270 4.248906 5.272159 5.287116 4.290839 37 H 1.085021 2.132638 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873847 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243802 9.035681 8.656314 7.381264 6.398753 42 H 11.916196 12.911459 12.736225 11.525471 10.406894 43 H 11.054688 12.213240 12.312801 11.263141 10.000792 44 H 7.088549 8.245631 8.554963 7.776854 6.541012 45 H 5.419338 6.517969 6.812221 6.091239 4.901652 46 H 6.433144 7.420161 7.299491 6.144470 4.914616 47 H 6.774065 7.930452 8.086532 7.124225 5.812756 48 H 7.825946 8.928223 8.927642 7.816069 6.534601 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616429 5.599640 6.417033 7.180033 7.193874 33 H 3.148692 3.672811 4.081420 4.071314 3.593887 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053683 4.100611 36 H 7.294807 8.306130 9.593838 10.024558 9.210676 37 H 8.335407 9.139837 10.509642 11.159148 10.518799 38 H 10.049434 10.624583 12.009691 12.843080 12.381114 39 H 8.133763 8.164778 9.446997 10.583089 10.566896 40 H 5.881120 6.106761 7.445536 8.456875 8.301500 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741845 3.991592 4.930173 4.986488 4.051484 45 H 3.459966 4.486536 5.711444 6.135410 5.431568 46 H 3.321362 3.651427 4.732401 5.437922 5.220937 47 H 4.003987 4.723031 5.635115 5.956177 5.402025 48 H 2.662832 3.187474 3.923727 4.232043 3.844448 31 32 33 34 35 31 C 0.000000 32 H 6.461406 0.000000 33 H 3.094380 4.161931 0.000000 34 H 4.431121 5.027099 4.973594 0.000000 35 H 2.829545 7.117576 4.765978 3.474296 0.000000 36 H 7.850985 8.752861 8.539082 5.212963 5.205184 37 H 9.142038 8.404872 9.278427 5.630785 6.814918 38 H 11.035637 9.150840 10.906280 7.019746 8.938909 39 H 9.428974 7.387090 9.488275 5.009995 8.078550 40 H 7.113604 6.460384 7.566446 2.739771 5.624295 41 H 3.368901 5.262069 4.237025 3.170741 4.520414 42 H 3.389606 7.959849 4.838285 6.929723 6.060565 43 H 2.135762 7.983226 4.096213 6.552579 4.572749 44 H 2.806686 5.154058 2.676428 3.641914 2.556707 45 H 4.104504 4.599341 3.786186 2.555168 3.024884 46 H 4.246016 7.406214 6.245673 2.639177 3.062187 47 H 4.424279 8.587439 6.821965 3.870538 2.512197 48 H 3.062404 7.870337 5.725495 3.736737 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305397 0.000000 38 H 4.707893 2.456624 0.000000 39 H 6.301692 4.959123 4.305556 0.000000 40 H 4.763528 4.299983 4.958065 2.472564 0.000000 41 H 8.202635 8.801447 10.082452 7.315634 5.415737 42 H 11.087561 12.242273 13.914613 11.558281 9.475438 43 H 9.723637 11.167282 13.133758 11.531759 9.223238 44 H 6.023683 7.103636 9.054970 8.290227 6.096480 45 H 4.826191 5.526039 7.338665 6.660550 4.587141 46 H 5.803031 6.868171 8.444824 6.372305 4.036981 47 H 5.371076 6.958180 8.858588 7.544224 5.157750 48 H 6.700415 8.105691 9.917315 8.081547 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986477 4.529721 0.000000 45 H 4.562575 7.194422 6.082956 1.772368 0.000000 46 H 3.490504 6.393063 6.056203 4.762105 4.404147 47 H 4.891492 6.870116 5.981902 4.903617 4.822734 48 H 3.550661 5.128918 4.541794 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563706523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000034 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2788 366. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 0.000000568 0.000000302 2 9 0.000000247 0.000001103 0.000000681 3 9 -0.000000410 0.000000485 -0.000000015 4 8 -0.000000140 -0.000000007 -0.000000182 5 7 0.000000666 -0.000000203 0.000000322 6 7 0.000000679 -0.000000538 0.000000357 7 7 0.000000891 -0.000000429 0.000000455 8 7 -0.000000095 0.000000007 -0.000000185 9 7 -0.000000489 -0.000002035 -0.000001175 10 6 0.000000829 -0.000000783 0.000000242 11 6 0.000000921 0.000000050 0.000000661 12 6 0.000000477 0.000000115 0.000000385 13 6 0.000000122 0.000000304 0.000000253 14 6 -0.000000124 0.000000614 0.000000129 15 6 -0.000000552 0.000000766 -0.000000090 16 6 -0.000000175 0.000000501 -0.000000029 17 6 -0.000000059 0.000000205 -0.000000012 18 6 -0.000000390 -0.000000116 0.000000084 19 6 -0.000000228 -0.000001857 -0.000000815 20 6 -0.000000219 -0.000000521 -0.000000310 21 6 -0.000000102 -0.000000706 -0.000000352 22 6 -0.000000170 -0.000001070 -0.000000553 23 6 -0.000000427 -0.000001272 -0.000000762 24 6 -0.000000455 -0.000001152 -0.000000865 25 6 -0.000000343 -0.000000785 -0.000000582 26 6 -0.000000009 0.000000547 0.000000315 27 6 -0.000000045 0.000000391 -0.000000063 28 6 -0.000000198 0.000000647 0.000000068 29 6 -0.000000049 0.000000965 0.000000421 30 6 0.000000213 0.000001122 0.000000425 31 6 0.000000102 0.000000992 0.000000398 32 1 0.000000925 -0.000001060 0.000000216 33 1 0.000000840 0.000000228 0.000000705 34 1 -0.000000203 -0.000000109 -0.000000121 35 1 -0.000000033 0.000000916 0.000000343 36 1 0.000000060 0.000000159 -0.000000002 37 1 0.000000086 -0.000000526 -0.000000192 38 1 -0.000000031 -0.000001237 -0.000000528 39 1 -0.000000594 -0.000001341 -0.000000934 40 1 -0.000000513 -0.000000621 -0.000000615 41 1 -0.000000265 0.000000123 -0.000000122 42 1 -0.000000069 0.000001121 0.000000439 43 1 0.000000244 0.000001403 0.000000753 44 1 0.000000584 0.000000452 0.000000558 45 1 0.000000470 0.000000030 0.000000389 46 1 -0.000000705 0.000000541 -0.000000281 47 1 -0.000000720 0.000001003 -0.000000090 48 1 -0.000000597 0.000001009 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000050 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= 3.64D-12 DEPred=-1.81D-11 R=-2.01D-01 Trust test=-2.01D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.85232652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 -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 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.149432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976749 6.695597 2 9 0 -1.994332 10.815297 2.800160 3 9 0 2.387438 9.359505 -0.035672 4 8 0 1.081008 8.426307 4.480075 5 7 0 1.111718 11.204394 5.090343 6 7 0 2.122927 10.931873 5.939915 7 7 0 2.690431 12.624091 4.552353 8 7 0 -0.489788 7.380848 6.490492 9 7 0 3.765618 4.212182 11.970149 10 6 0 3.042698 11.808000 5.577965 11 6 0 1.467059 12.210283 4.272050 12 6 0 -0.110323 10.433974 5.116348 13 6 0 -0.055211 9.193690 4.184461 14 6 0 -1.352947 8.342991 4.379185 15 6 0 -1.366348 7.119118 3.456259 16 6 0 -1.476124 7.894298 5.808609 17 6 0 -2.183973 7.277372 8.050632 18 6 0 -0.864729 7.031733 7.769226 19 6 0 2.980440 4.692233 11.259922 20 6 0 0.122832 6.437034 8.679357 21 6 0 -0.115411 6.360093 10.059239 22 6 0 0.815453 5.786417 10.908636 23 6 0 2.015155 5.281924 10.387160 24 6 0 2.268654 5.359963 9.011456 25 6 0 1.327998 5.933004 8.170796 26 6 0 0.069229 9.646552 2.735066 27 6 0 1.185629 9.289128 1.978594 28 6 0 1.300305 9.719491 0.666066 29 6 0 0.336652 10.505361 0.054534 30 6 0 -0.781839 10.868902 0.796898 31 6 0 -0.894625 10.438574 2.108513 32 1 0 4.000350 11.863027 6.078360 33 1 0 0.811835 12.606954 3.509001 34 1 0 0.897434 7.979329 5.329612 35 1 0 -2.211482 8.977552 4.142629 36 1 0 -2.733964 7.070047 8.957438 37 1 0 -1.029295 6.766729 10.479634 38 1 0 0.623721 5.733872 11.974877 39 1 0 3.197008 4.969314 8.608654 40 1 0 1.518825 5.987098 7.104859 41 1 0 1.958423 8.674989 2.423762 42 1 0 0.460290 10.822971 -0.974646 43 1 0 -1.568517 11.481841 0.371004 44 1 0 -0.941633 11.084348 4.839496 45 1 0 -0.251106 10.109705 6.148898 46 1 0 -0.485587 6.498867 3.638247 47 1 0 -2.260923 6.517503 3.635830 48 1 0 -1.365835 7.427486 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916606 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441516 3.878644 5.595275 2.844492 0.000000 6 N 5.931756 5.179138 6.184654 3.081329 1.348549 7 N 7.626895 5.318733 5.639087 4.496316 2.190275 8 N 2.553697 5.260954 7.401643 2.757202 4.375470 9 N 9.342770 12.683329 13.135222 9.003732 10.161985 10 C 7.212075 5.837236 6.159336 4.060719 2.081057 11 C 6.590531 4.011692 5.246952 3.809302 1.344500 12 C 4.083908 3.009921 5.825513 2.419678 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842908 15 C 3.712538 3.806122 5.594982 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334061 9.519526 4.972829 5.919999 18 C 2.540625 6.346887 8.769923 4.068077 5.337964 19 C 8.183118 11.567534 12.236239 7.969786 9.163191 20 C 3.979654 7.629975 9.466837 4.744395 6.048689 21 C 4.695208 8.722008 10.824415 6.068586 7.047201 22 C 6.069209 9.946452 11.619637 6.954562 7.955802 23 C 6.759192 10.210620 11.198245 6.756733 7.996757 24 C 6.292589 9.301286 9.892471 5.598785 7.132392 25 C 4.977815 7.982380 8.955972 4.460828 6.109298 26 C 5.260947 2.372442 3.624015 2.357488 3.010147 27 C 6.418414 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033246 4.670624 29 C 7.835509 3.614970 2.350925 4.945901 5.142834 30 C 6.922660 2.342237 3.607737 4.796067 4.704443 31 C 5.602348 1.352646 4.066185 3.684650 3.674670 32 H 7.999580 6.912347 6.800771 4.784152 3.123166 33 H 6.771551 3.403977 5.058968 4.300377 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241020 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244724 10.599358 6.036575 6.843721 37 H 4.419060 8.734787 11.356417 6.572845 7.302141 38 H 6.765843 10.809742 12.669223 7.976866 8.806905 39 H 7.118190 9.739822 9.729006 5.785622 7.456753 40 H 4.922033 7.360992 7.944482 3.609836 5.607512 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869205 4.502709 2.595631 5.990264 6.111787 43 H 7.364437 2.554682 4.507690 5.765478 5.434409 44 H 4.146598 2.310726 6.150208 3.359381 2.072097 45 H 3.494408 3.840669 6.765620 2.719067 2.043569 46 H 4.204347 4.648685 5.471308 2.622580 5.177061 47 H 3.462166 4.386394 6.569944 3.940151 5.954600 48 H 4.608856 3.467870 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431311 0.000000 9 N 9.176949 11.266762 7.627291 0.000000 10 C 1.320828 1.357194 5.736796 9.953847 0.000000 11 C 2.201424 1.321532 5.663406 11.336389 2.085638 12 C 2.431784 3.599852 3.369545 10.035347 3.470243 13 C 3.293506 4.409257 2.965304 10.001554 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169137 10.357300 6.776942 16 C 4.711398 6.427232 1.304397 8.888105 5.982476 17 C 6.029916 8.036490 2.305430 7.756007 7.345662 18 C 5.242476 7.366268 1.377543 6.858406 6.548461 19 C 8.244447 10.391822 6.482176 1.162487 9.106188 20 C 5.631030 7.867935 2.461142 5.389728 6.855037 21 C 6.548294 8.799785 3.730692 4.829853 7.728853 22 C 7.271409 9.522167 4.875025 3.508347 8.344827 23 C 7.191073 9.402574 5.085690 2.591201 8.171528 24 C 6.364101 8.533994 4.248322 3.508869 7.346100 25 C 5.531495 7.727872 2.867755 4.830973 6.646695 26 C 4.017559 4.363367 4.421440 11.335009 4.647091 27 C 4.389671 4.473326 5.177429 11.500561 4.769580 28 C 5.473578 5.047017 6.526684 12.813684 5.614673 29 C 6.165258 5.500879 7.201883 13.904811 6.287117 30 C 5.906967 5.407475 6.683474 13.777983 6.194158 31 C 4.901898 4.858134 5.358667 12.559366 5.423554 32 H 2.100222 2.150303 6.357760 9.659384 1.081906 33 H 3.230202 2.148954 6.155947 12.279579 3.145742 34 H 3.254507 5.039125 1.905310 8.155649 4.395743 35 H 5.082982 6.123224 3.320565 10.940957 6.138244 36 H 6.899893 8.926155 3.349440 7.712871 8.199930 37 H 6.920547 9.125662 4.072035 5.633697 8.125386 38 H 8.104789 10.336357 5.833603 3.491000 9.146965 39 H 6.620266 8.677892 4.888208 3.492308 7.481745 40 H 5.115939 7.206777 2.520816 5.645304 6.207777 41 H 4.181378 4.545563 4.920043 10.691870 4.576069 42 H 7.112481 6.226177 8.275212 14.906221 7.111668 43 H 6.703879 6.076764 7.445128 14.691532 6.962911 44 H 3.259708 3.955395 4.079934 10.964993 4.116297 45 H 2.521044 4.186136 2.760491 9.208790 3.749576 46 H 5.635030 6.959961 2.985500 9.629240 6.663197 47 H 6.634275 7.914944 3.468627 10.540141 7.738840 48 H 6.076771 6.932285 4.175761 11.318396 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207032 4.782695 4.811566 3.912246 4.669241 18 C 6.669697 4.379741 4.263791 3.667442 4.342919 19 C 10.375054 8.959013 8.918545 8.913519 9.256430 20 C 7.386589 5.359563 5.275883 4.929713 5.473906 21 C 8.379767 6.405365 6.522723 6.142182 6.763159 22 C 9.259315 7.483812 7.588286 7.339738 7.878723 23 C 9.257275 7.670902 7.619829 7.537241 7.927625 24 C 8.368477 6.824733 6.587692 6.593359 6.867902 25 C 7.390791 5.626468 5.332561 5.231808 5.558167 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724553 3.582690 2.532715 3.619721 3.661287 28 C 4.385769 4.722856 3.806966 4.766733 4.653832 29 C 4.687432 5.082012 4.350900 5.121835 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211505 6.628396 7.627682 33 H 1.081162 2.855833 3.585859 4.860543 5.904541 34 H 4.398168 2.662017 1.921867 2.469772 3.061719 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125483 5.740510 5.870850 4.948534 5.668840 37 H 8.625436 6.561861 6.816757 6.309106 7.040282 38 H 10.098944 8.346808 8.551133 8.270989 8.856983 39 H 8.615712 7.279914 6.927897 7.069101 7.210621 40 H 6.837801 5.136439 4.613951 4.607234 4.787272 41 H 4.019442 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434767 6.172652 6.057066 43 H 4.996350 5.073721 4.697679 5.095524 5.347245 44 H 2.718735 1.091196 2.188470 2.810000 4.220992 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267217 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280739 6.755625 27 C 4.868213 7.229870 6.544557 10.511701 7.359633 28 C 6.122551 8.522672 7.897234 11.845926 8.739210 29 C 6.573674 8.983932 8.545518 12.897395 9.538583 30 C 5.869204 8.214726 7.958901 12.719311 9.088072 31 C 4.527934 6.853056 6.606900 11.479758 7.760382 32 H 6.768703 7.947574 7.061829 8.905565 7.158333 33 H 5.721196 7.616148 7.214116 11.288155 8.079308 34 H 2.422900 4.170343 3.155135 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737533 2.728299 4.581524 2.162659 38 H 6.862919 5.066088 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407310 40 H 3.779867 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125618 6.264540 9.746004 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776846 8.662129 13.614710 9.866077 44 H 3.376578 5.133017 5.001292 9.872368 6.121694 45 H 2.554309 3.921055 3.532125 8.118772 4.475664 46 H 2.763849 4.791630 4.182426 8.565466 5.078069 47 H 2.689320 4.480379 4.393035 9.430285 5.579061 48 H 3.434345 5.703684 5.399192 10.233746 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029845 9.069991 9.021704 7.912357 6.702395 27 C 8.693031 9.599566 9.351459 8.128495 7.044658 28 C 10.075788 10.982458 10.709934 9.465132 8.405904 29 C 10.838899 11.845219 11.698924 10.508768 9.368186 30 C 10.323006 11.429359 11.445988 10.350502 9.120794 31 C 8.969684 10.099955 10.178106 9.135056 7.873467 32 H 7.941610 8.390490 8.112809 7.341094 6.832637 33 H 9.098829 10.063515 10.119937 9.215108 8.157228 34 H 5.100702 5.995089 5.839871 4.722002 3.527770 35 H 6.800801 8.069977 8.397398 7.540826 6.166305 36 H 2.928280 4.248911 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243788 9.035668 8.656316 7.381284 6.398774 42 H 11.916180 12.911445 12.736226 11.525488 10.406911 43 H 11.054670 12.213225 12.312801 11.263156 10.000807 44 H 7.088508 8.245598 8.554957 7.776874 6.541034 45 H 5.419297 6.517935 6.812215 6.091262 4.901680 46 H 6.433151 7.420165 7.299486 6.144455 4.914600 47 H 6.774082 7.930465 8.086529 7.124207 5.812736 48 H 7.825950 8.928225 8.927638 7.816059 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616412 5.599616 6.417002 7.180001 7.193848 33 H 3.148717 3.672851 4.081461 4.071342 3.593900 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294804 8.306130 9.593837 10.024557 9.210673 37 H 8.335374 9.139807 10.509612 11.159116 10.518766 38 H 10.049410 10.624560 12.009668 12.843056 12.381089 39 H 8.133793 8.164811 9.447029 10.583119 10.566925 40 H 5.881158 6.106801 7.445573 8.456909 8.301532 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986492 4.051488 45 H 3.459967 4.486534 5.711443 6.135411 5.431571 46 H 3.321367 3.651434 4.732408 5.437929 5.220943 47 H 4.003989 4.723035 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461388 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027108 4.973617 0.000000 35 H 2.829545 7.117575 4.765972 3.474297 0.000000 36 H 7.850981 8.752870 8.539057 5.212961 5.205185 37 H 9.142004 8.404808 9.278346 5.630756 6.814905 38 H 11.035612 9.150797 10.906224 7.019726 8.938901 39 H 9.429003 7.387220 9.488364 5.010025 8.078559 40 H 7.113638 6.460512 7.566540 2.739820 5.624305 41 H 3.368901 5.262047 4.237069 3.170741 4.520415 42 H 3.389606 7.959814 4.838312 6.929723 6.060564 43 H 2.135761 7.983201 4.096215 6.552580 4.572748 44 H 2.806689 5.154059 2.676415 3.641912 2.556703 45 H 4.104507 4.599347 3.786179 2.555166 3.024890 46 H 4.246020 7.406213 6.245697 2.639173 3.062187 47 H 4.424281 8.587439 6.821975 3.870536 2.512196 48 H 3.062407 7.870328 5.725513 3.736732 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305423 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301679 4.959124 4.305556 0.000000 40 H 4.763511 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801419 10.082430 7.315668 5.415779 42 H 11.087560 12.242242 13.914589 11.558311 9.475472 43 H 9.723633 11.167249 13.133733 11.531787 9.223269 44 H 6.023662 7.103567 9.054921 8.290268 6.096530 45 H 4.826178 5.525970 7.338615 6.660594 4.587200 46 H 5.803037 6.868183 8.444832 6.372283 4.036951 47 H 5.371087 6.958208 8.858609 7.544195 5.157711 48 H 6.700421 8.105697 9.917320 8.081533 5.697119 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490510 6.393070 6.056208 4.762102 4.404145 47 H 4.891496 6.870120 5.981904 4.903612 4.822736 48 H 3.550662 5.128922 4.541798 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561208794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000034 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2941 2742. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 0.000000642 0.000000245 2 9 0.000000380 0.000001065 0.000000640 3 9 -0.000000306 0.000000448 -0.000000085 4 8 -0.000000077 -0.000000039 -0.000000013 5 7 0.000000568 -0.000000152 0.000000553 6 7 0.000000672 -0.000000566 0.000000118 7 7 0.000001113 -0.000000485 0.000000634 8 7 -0.000000093 0.000000018 -0.000000145 9 7 -0.000000431 -0.000002080 -0.000001117 10 6 0.000000894 -0.000000581 0.000000311 11 6 0.000000786 -0.000000188 0.000000435 12 6 0.000000438 0.000000269 0.000000385 13 6 -0.000000035 0.000000349 0.000000110 14 6 -0.000000167 0.000000632 0.000000140 15 6 -0.000000599 0.000000840 -0.000000067 16 6 -0.000000281 0.000000379 0.000000127 17 6 -0.000000101 0.000000188 0.000000002 18 6 -0.000000090 -0.000000104 -0.000000179 19 6 -0.000000458 -0.000001671 -0.000001025 20 6 -0.000000174 -0.000000540 -0.000000404 21 6 -0.000000104 -0.000000712 -0.000000318 22 6 -0.000000169 -0.000001128 -0.000000530 23 6 -0.000000258 -0.000001373 -0.000000769 24 6 -0.000000437 -0.000001139 -0.000000713 25 6 -0.000000418 -0.000000714 -0.000000600 26 6 0.000000008 0.000000576 0.000000166 27 6 -0.000000208 0.000000411 0.000000111 28 6 -0.000000188 0.000000619 0.000000128 29 6 -0.000000036 0.000000976 0.000000336 30 6 0.000000088 0.000001131 0.000000620 31 6 0.000000150 0.000000901 0.000000502 32 1 0.000000909 -0.000001068 0.000000229 33 1 0.000000841 0.000000249 0.000000657 34 1 -0.000000113 -0.000000139 -0.000000182 35 1 -0.000000004 0.000000889 0.000000342 36 1 -0.000000056 0.000000168 0.000000069 37 1 0.000000060 -0.000000579 -0.000000173 38 1 -0.000000067 -0.000001259 -0.000000526 39 1 -0.000000591 -0.000001299 -0.000000951 40 1 -0.000000468 -0.000000599 -0.000000557 41 1 -0.000000283 0.000000132 -0.000000140 42 1 -0.000000067 0.000001142 0.000000381 43 1 0.000000240 0.000001420 0.000000720 44 1 0.000000602 0.000000432 0.000000629 45 1 0.000000492 0.000000012 0.000000315 46 1 -0.000000701 0.000000539 -0.000000278 47 1 -0.000000688 0.000001007 -0.000000101 48 1 -0.000000595 0.000000981 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000034 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= -2.27D-11 DEPred=-2.15D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.94112559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 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0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 -0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.827887D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976747 6.695598 2 9 0 -1.994332 10.815303 2.800161 3 9 0 2.387428 9.359495 -0.035677 4 8 0 1.081005 8.426308 4.480074 5 7 0 1.111725 11.204390 5.090344 6 7 0 2.122924 10.931869 5.939927 7 7 0 2.690454 12.624068 4.552352 8 7 0 -0.489790 7.380854 6.490493 9 7 0 3.765626 4.212197 11.970149 10 6 0 3.042706 11.807986 5.577976 11 6 0 1.467081 12.210266 4.272042 12 6 0 -0.110322 10.433977 5.116346 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342996 4.379187 15 6 0 -1.366356 7.119124 3.456260 16 6 0 -1.476127 7.894302 5.808611 17 6 0 -2.183976 7.277369 8.050631 18 6 0 -0.864731 7.031733 7.769227 19 6 0 2.980446 4.692245 11.259922 20 6 0 0.122832 6.437036 8.679357 21 6 0 -0.115426 6.360062 10.059235 22 6 0 0.815440 5.786389 10.908631 23 6 0 2.015159 5.281932 10.387160 24 6 0 2.268672 5.360002 9.011461 25 6 0 1.328013 5.933040 8.170800 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185622 9.289123 1.978591 28 6 0 1.300297 9.719485 0.666063 29 6 0 0.336646 10.505357 0.054532 30 6 0 -0.781842 10.868902 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000354 11.863011 6.078379 33 1 0 0.811867 12.606933 3.508982 34 1 0 0.897431 7.979331 5.329612 35 1 0 -2.211485 8.977559 4.142633 36 1 0 -2.733967 7.070043 8.957437 37 1 0 -1.029324 6.766669 10.479627 38 1 0 0.623696 5.733819 11.974869 39 1 0 3.197039 4.969381 8.608661 40 1 0 1.518852 5.987157 7.104867 41 1 0 1.958415 8.674982 2.423759 42 1 0 0.460283 10.822965 -0.974649 43 1 0 -1.568519 11.481843 0.371003 44 1 0 -0.941627 11.084356 4.839493 45 1 0 -0.251108 10.109710 6.148896 46 1 0 -0.485596 6.498871 3.638246 47 1 0 -2.260932 6.517510 3.635834 48 1 0 -1.365846 7.427491 2.407927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441522 3.878648 5.595279 2.844487 0.000000 6 N 5.931754 5.179143 6.184672 3.081331 1.348549 7 N 7.626903 5.318743 5.639085 4.496303 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375465 9 N 9.342771 12.683327 13.135218 9.003729 10.161972 10 C 7.212075 5.837244 6.159351 4.060714 2.081057 11 C 6.590542 4.011700 5.246940 3.809287 1.344500 12 C 4.083916 3.009920 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712533 3.806121 5.594979 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262578 17 C 1.713029 6.334064 9.519525 4.972830 5.920003 18 C 2.540625 6.346889 8.769922 4.068077 5.337963 19 C 8.183119 11.567532 12.236235 7.969783 9.163179 20 C 3.979654 7.629976 9.466836 4.744394 6.048685 21 C 4.695207 8.722018 10.824422 6.068596 7.047219 22 C 6.069208 9.946460 11.619643 6.954570 7.955815 23 C 6.759193 10.210620 11.198243 6.756731 7.996747 24 C 6.292591 9.301276 9.892459 5.598772 7.132359 25 C 4.977817 7.982370 8.955960 4.460814 6.109265 26 C 5.260949 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648171 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142839 30 C 6.922662 2.342237 3.607737 4.796067 4.704448 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999577 6.912355 6.800794 4.784150 3.123167 33 H 6.771567 3.403986 5.058938 4.300358 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241014 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036576 6.843726 37 H 4.419059 8.734808 11.356433 6.572863 7.302180 38 H 6.765841 10.809756 12.669234 7.976878 8.806930 39 H 7.118193 9.739805 9.728985 5.785601 7.456704 40 H 4.922037 7.360974 7.944460 3.609806 5.607456 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111792 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146612 2.310725 6.150206 3.359381 2.072098 45 H 3.494414 3.840666 6.765622 2.719068 2.043568 46 H 4.204343 4.648683 5.471302 2.622581 5.177058 47 H 3.462159 4.386393 6.569941 3.940152 5.954600 48 H 4.608852 3.467868 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442872 6.431302 0.000000 9 N 9.176930 11.266733 7.627291 0.000000 10 C 1.320828 1.357194 5.736786 9.953818 0.000000 11 C 2.201424 1.321532 5.663399 11.336369 2.085638 12 C 2.431783 3.599852 3.369546 10.035344 3.470243 13 C 3.293510 4.409253 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044204 5.724076 15 C 5.734170 6.925572 3.169139 10.357305 6.776941 16 C 4.711394 6.427229 1.304398 8.888105 5.982471 17 C 6.029911 8.036492 2.305430 7.756008 7.345659 18 C 5.242469 7.366263 1.377543 6.858406 6.548452 19 C 8.244429 10.391795 6.482176 1.162487 9.106160 20 C 5.631019 7.867924 2.461142 5.389728 6.855022 21 C 6.548307 8.799801 3.730695 4.829853 7.728865 22 C 7.271417 9.522175 4.875027 3.508347 8.344832 23 C 7.191056 9.402551 5.085691 2.591201 8.171504 24 C 6.364060 8.533944 4.248320 3.508869 7.346049 25 C 5.531453 7.727824 2.867753 4.830974 6.646646 26 C 4.017569 4.363368 4.421439 11.335006 4.647099 27 C 4.389685 4.473323 5.177428 11.500558 4.769591 28 C 5.473595 5.047017 6.526683 12.813681 5.614688 29 C 6.165272 5.500885 7.201883 13.904808 6.287133 30 C 5.906979 5.407485 6.683473 13.777981 6.194172 31 C 4.901907 4.858141 5.358667 12.559364 5.423565 32 H 2.100222 2.150303 6.357748 9.659348 1.081906 33 H 3.230202 2.148954 6.155943 12.279561 3.145742 34 H 3.254505 5.039112 1.905309 8.155647 4.395735 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899889 8.926159 3.349440 7.712874 8.199927 37 H 6.920581 9.125703 4.072040 5.633696 8.125422 38 H 8.104810 10.336382 5.833606 3.491000 9.146986 39 H 6.620206 8.677817 4.888204 3.492308 7.481670 40 H 5.115874 7.206703 2.520810 5.645303 6.207702 41 H 4.181392 4.545555 4.920041 10.691867 4.576077 42 H 7.112496 6.226185 8.275211 14.906218 7.111686 43 H 6.703890 6.076776 7.445128 14.691529 6.962925 44 H 3.259706 3.955399 4.079938 10.964993 4.116298 45 H 2.521040 4.186136 2.760492 9.208789 3.749573 46 H 5.635033 6.959952 2.985502 9.629245 6.663195 47 H 6.634276 7.914941 3.468629 10.540146 7.738839 48 H 6.076776 6.932282 4.175763 11.318401 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207039 4.782702 4.811569 3.912245 4.669238 18 C 6.669696 4.379745 4.263793 3.667443 4.342919 19 C 10.375036 8.959010 8.918543 8.913519 9.256434 20 C 7.386583 5.359566 5.275883 4.929714 5.473907 21 C 8.379786 6.405385 6.522734 6.142185 6.763156 22 C 9.259327 7.483828 7.588295 7.339741 7.878721 23 C 9.257260 7.670901 7.619829 7.537242 7.927628 24 C 8.368437 6.824716 6.587682 6.593357 6.867910 25 C 7.390752 5.626450 5.332548 5.231805 5.558175 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582690 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766733 4.653829 29 C 4.687429 5.082012 4.350900 5.121834 5.092990 30 C 4.351270 4.392920 3.848364 4.420314 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855834 3.585850 4.860540 5.904532 34 H 4.398154 2.662017 1.921868 2.469773 3.061721 35 H 4.898876 2.735719 2.167480 1.093485 2.153864 36 H 8.125492 5.740518 5.870852 4.948534 5.668837 37 H 8.625479 6.561897 6.816777 6.309113 7.040277 38 H 10.098971 8.346832 8.551147 8.270993 8.856979 39 H 8.615650 7.279884 6.927879 7.069097 7.210631 40 H 6.837737 5.136402 4.613926 4.607229 4.787285 41 H 4.019426 3.824103 2.724671 3.859930 3.813248 42 H 5.519603 6.130019 5.434766 6.172652 6.057063 43 H 4.996356 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069158 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975348 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749116 10.280737 6.755625 27 C 4.868212 7.229870 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538583 30 C 5.869204 8.214728 7.958902 12.719309 9.088072 31 C 4.527935 6.853059 6.606901 11.479756 7.760382 32 H 6.768697 7.947566 7.061816 8.905531 7.158314 33 H 5.721198 7.616161 7.214119 11.288140 8.079306 34 H 2.422901 4.170344 3.155135 7.093128 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825928 2.737527 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779865 4.033615 2.685885 4.591028 2.151809 41 H 4.884953 7.125617 6.264538 9.746000 6.892770 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776849 8.662130 13.614708 9.866078 44 H 3.376585 5.133029 5.001300 9.872369 6.121701 45 H 2.554310 3.921062 3.532130 8.118772 4.475667 46 H 2.763849 4.791627 4.182426 8.565471 5.078071 47 H 2.689319 4.480373 4.393033 9.430289 5.579061 48 H 3.434345 5.703681 5.399192 10.233750 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029855 9.069999 9.021703 7.912346 6.702383 27 C 8.693039 9.599573 9.351457 8.128483 7.044645 28 C 10.075797 10.982465 10.709932 9.465120 8.405892 29 C 10.838908 11.845226 11.698922 10.508757 9.368175 30 C 10.323016 11.429367 11.445986 10.350491 9.120783 31 C 8.969694 10.099963 10.178105 9.135045 7.873456 32 H 7.941618 8.390491 8.112779 7.341036 6.832582 33 H 9.098851 10.063530 10.119925 9.215072 8.157194 34 H 5.100710 5.995096 5.839869 4.721991 3.527756 35 H 6.800804 8.069980 8.397398 7.540823 6.166302 36 H 2.928275 4.248908 5.272158 5.287112 4.290835 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243795 9.035675 8.656314 7.381271 6.398760 42 H 11.916188 12.911452 12.736224 11.525477 10.406900 43 H 11.054680 12.213233 12.312800 11.263147 10.000798 44 H 7.088531 8.245616 8.554959 7.776861 6.541020 45 H 5.419319 6.517953 6.812216 6.091247 4.901663 46 H 6.433148 7.420163 7.299490 6.144465 4.914610 47 H 6.774073 7.930459 8.086532 7.124219 5.812749 48 H 7.825948 8.928225 8.927641 7.816066 6.534598 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616423 5.599631 6.417022 7.180022 7.193865 33 H 3.148702 3.672826 4.081435 4.071325 3.593893 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294806 8.306130 9.593837 10.024558 9.210675 37 H 8.335393 9.139824 10.509629 11.159134 10.518785 38 H 10.049423 10.624572 12.009681 12.843069 12.381102 39 H 8.133774 8.164790 9.447009 10.583100 10.566906 40 H 5.881135 6.106777 7.445551 8.456888 8.301513 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991592 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732404 5.437924 5.220939 47 H 4.003988 4.723032 5.635117 5.956178 5.402026 48 H 2.662832 3.187474 3.923728 4.232045 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461400 0.000000 33 H 3.094384 4.161930 0.000000 34 H 4.431121 5.027101 4.973602 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850983 8.752862 8.539072 5.212962 5.205184 37 H 9.142023 8.404840 9.278392 5.630772 6.814913 38 H 11.035626 9.150814 10.906253 7.019737 8.938906 39 H 9.428985 7.387136 9.488307 5.010006 8.078554 40 H 7.113618 6.460431 7.566482 2.739790 5.624300 41 H 3.368901 5.262061 4.237041 3.170741 4.520414 42 H 3.389606 7.959837 4.838295 6.929723 6.060565 43 H 2.135761 7.983218 4.096215 6.552580 4.572749 44 H 2.806687 5.154058 2.676424 3.641914 2.556706 45 H 4.104505 4.599343 3.786183 2.555168 3.024886 46 H 4.246017 7.406213 6.245682 2.639175 3.062187 47 H 4.424280 8.587438 6.821969 3.870538 2.512196 48 H 3.062405 7.870333 5.725502 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305408 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301687 4.959123 4.305556 0.000000 40 H 4.763521 4.299983 4.958065 2.472565 0.000000 41 H 8.202635 8.801435 10.082441 7.315646 5.415753 42 H 11.087560 12.242259 13.914602 11.558292 9.475451 43 H 9.723636 11.167268 13.133747 11.531770 9.223250 44 H 6.023675 7.103607 9.054948 8.290242 6.096500 45 H 4.826186 5.526009 7.338643 6.660566 4.587164 46 H 5.803033 6.868176 8.444828 6.372297 4.036969 47 H 5.371081 6.958192 8.858598 7.544213 5.157735 48 H 6.700418 8.105694 9.917318 8.081542 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529722 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056204 4.762104 4.404146 47 H 4.891493 6.870118 5.981903 4.903616 4.822735 48 H 3.550661 5.128919 4.541795 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563688639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000018 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2781. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2449 1405. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 0.000000638 0.000000208 2 9 0.000000294 0.000001089 0.000000660 3 9 -0.000000372 0.000000473 -0.000000047 4 8 -0.000000170 0.000000003 -0.000000125 5 7 0.000000767 -0.000000041 0.000000287 6 7 0.000000665 -0.000000585 0.000000355 7 7 0.000000802 -0.000000410 0.000000370 8 7 -0.000000254 0.000000019 -0.000000059 9 7 -0.000000438 -0.000002071 -0.000001127 10 6 0.000000845 -0.000000830 0.000000352 11 6 0.000000834 -0.000000010 0.000000596 12 6 0.000000467 0.000000112 0.000000395 13 6 0.000000095 0.000000315 0.000000187 14 6 -0.000000147 0.000000623 0.000000144 15 6 -0.000000554 0.000000780 -0.000000094 16 6 -0.000000067 0.000000434 0.000000052 17 6 0.000000024 0.000000175 0.000000042 18 6 -0.000000141 -0.000000127 -0.000000137 19 6 -0.000000360 -0.000001766 -0.000000933 20 6 -0.000000238 -0.000000509 -0.000000357 21 6 -0.000000059 -0.000000718 -0.000000384 22 6 -0.000000154 -0.000001085 -0.000000540 23 6 -0.000000386 -0.000001294 -0.000000770 24 6 -0.000000471 -0.000001144 -0.000000831 25 6 -0.000000398 -0.000000766 -0.000000537 26 6 0.000000020 0.000000553 0.000000261 27 6 -0.000000147 0.000000415 0.000000029 28 6 -0.000000169 0.000000612 0.000000111 29 6 -0.000000047 0.000000982 0.000000364 30 6 0.000000137 0.000001138 0.000000503 31 6 0.000000158 0.000000931 0.000000469 32 1 0.000000959 -0.000001055 0.000000241 33 1 0.000000891 0.000000209 0.000000744 34 1 -0.000000182 -0.000000100 -0.000000158 35 1 -0.000000024 0.000000900 0.000000346 36 1 -0.000000011 0.000000151 0.000000061 37 1 0.000000060 -0.000000538 -0.000000176 38 1 -0.000000038 -0.000001248 -0.000000541 39 1 -0.000000601 -0.000001324 -0.000000929 40 1 -0.000000497 -0.000000617 -0.000000585 41 1 -0.000000272 0.000000132 -0.000000140 42 1 -0.000000066 0.000001129 0.000000411 43 1 0.000000243 0.000001411 0.000000735 44 1 0.000000603 0.000000443 0.000000583 45 1 0.000000475 0.000000037 0.000000362 46 1 -0.000000719 0.000000545 -0.000000287 47 1 -0.000000716 0.000000996 -0.000000096 48 1 -0.000000598 0.000000994 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000030 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= -3.18D-12 DEPred=-7.83D-12 R= 4.07D-01 Trust test= 4.07D-01 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.67512391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 -0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00079 D121 3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.136036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976750 6.695597 2 9 0 -1.994332 10.815297 2.800161 3 9 0 2.387437 9.359505 -0.035673 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111719 11.204394 5.090343 6 7 0 2.122926 10.931873 5.939916 7 7 0 2.690432 12.624090 4.552353 8 7 0 -0.489788 7.380848 6.490491 9 7 0 3.765618 4.212183 11.970149 10 6 0 3.042698 11.808000 5.577966 11 6 0 1.467060 12.210282 4.272049 12 6 0 -0.110323 10.433974 5.116348 13 6 0 -0.055211 9.193690 4.184461 14 6 0 -1.352947 8.342991 4.379185 15 6 0 -1.366347 7.119118 3.456259 16 6 0 -1.476124 7.894298 5.808609 17 6 0 -2.183972 7.277373 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980440 4.692233 11.259923 20 6 0 0.122832 6.437034 8.679357 21 6 0 -0.115411 6.360092 10.059239 22 6 0 0.815453 5.786416 10.908636 23 6 0 2.015155 5.281924 10.387160 24 6 0 2.268654 5.359964 9.011456 25 6 0 1.327998 5.933004 8.170796 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978593 28 6 0 1.300304 9.719491 0.666066 29 6 0 0.336651 10.505361 0.054534 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000350 11.863027 6.078362 33 1 0 0.811837 12.606952 3.508999 34 1 0 0.897434 7.979329 5.329612 35 1 0 -2.211482 8.977552 4.142629 36 1 0 -2.733963 7.070048 8.957438 37 1 0 -1.029296 6.766727 10.479633 38 1 0 0.623720 5.733871 11.974877 39 1 0 3.197009 4.969315 8.608654 40 1 0 1.518826 5.987099 7.104859 41 1 0 1.958422 8.674989 2.423762 42 1 0 0.460289 10.822971 -0.974646 43 1 0 -1.568517 11.481842 0.371004 44 1 0 -0.941633 11.084348 4.839497 45 1 0 -0.251106 10.109705 6.148897 46 1 0 -0.485587 6.498867 3.638247 47 1 0 -2.260923 6.517503 3.635830 48 1 0 -1.365835 7.427485 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441515 3.878644 5.595276 2.844492 0.000000 6 N 5.931755 5.179138 6.184656 3.081329 1.348549 7 N 7.626895 5.318733 5.639087 4.496315 2.190275 8 N 2.553697 5.260954 7.401643 2.757202 4.375470 9 N 9.342770 12.683329 13.135222 9.003732 10.161985 10 C 7.212074 5.837237 6.159337 4.060718 2.081057 11 C 6.590531 4.011692 5.246951 3.809300 1.344500 12 C 4.083908 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842908 15 C 3.712538 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334060 9.519526 4.972829 5.919999 18 C 2.540625 6.346887 8.769923 4.068077 5.337964 19 C 8.183118 11.567534 12.236239 7.969786 9.163191 20 C 3.979654 7.629975 9.466837 4.744395 6.048689 21 C 4.695207 8.722007 10.824415 6.068586 7.047201 22 C 6.069209 9.946452 11.619638 6.954563 7.955802 23 C 6.759192 10.210620 11.198246 6.756733 7.996757 24 C 6.292589 9.301285 9.892471 5.598785 7.132391 25 C 4.977815 7.982379 8.955972 4.460828 6.109298 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033246 4.670624 29 C 7.835509 3.614969 2.350925 4.945901 5.142835 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602348 1.352646 4.066185 3.684650 3.674670 32 H 7.999579 6.912347 6.800774 4.784152 3.123167 33 H 6.771551 3.403977 5.058965 4.300375 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241020 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244723 10.599358 6.036575 6.843721 37 H 4.419060 8.734787 11.356417 6.572845 7.302142 38 H 6.765842 10.809742 12.669224 7.976866 8.806905 39 H 7.118191 9.739821 9.729006 5.785622 7.456753 40 H 4.922034 7.360992 7.944482 3.609836 5.607511 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111787 43 H 7.364436 2.554682 4.507690 5.765478 5.434409 44 H 4.146597 2.310726 6.150209 3.359381 2.072097 45 H 3.494408 3.840669 6.765620 2.719066 2.043569 46 H 4.204347 4.648685 5.471307 2.622580 5.177060 47 H 3.462167 4.386394 6.569944 3.940151 5.954600 48 H 4.608856 3.467870 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431311 0.000000 9 N 9.176949 11.266761 7.627291 0.000000 10 C 1.320828 1.357194 5.736796 9.953846 0.000000 11 C 2.201424 1.321532 5.663406 11.336388 2.085638 12 C 2.431784 3.599852 3.369546 10.035347 3.470243 13 C 3.293507 4.409257 2.965304 10.001554 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169137 10.357300 6.776942 16 C 4.711398 6.427231 1.304397 8.888105 5.982475 17 C 6.029914 8.036489 2.305430 7.756006 7.345662 18 C 5.242476 7.366268 1.377543 6.858406 6.548460 19 C 8.244447 10.391821 6.482176 1.162487 9.106187 20 C 5.631029 7.867934 2.461142 5.389728 6.855036 21 C 6.548294 8.799785 3.730692 4.829853 7.728853 22 C 7.271409 9.522167 4.875025 3.508347 8.344827 23 C 7.191072 9.402573 5.085690 2.591201 8.171527 24 C 6.364100 8.533993 4.248322 3.508869 7.346099 25 C 5.531494 7.727870 2.867755 4.830973 6.646693 26 C 4.017560 4.363367 4.421440 11.335009 4.647092 27 C 4.389672 4.473326 5.177429 11.500561 4.769582 28 C 5.473580 5.047017 6.526684 12.813685 5.614675 29 C 6.165259 5.500879 7.201883 13.904812 6.287119 30 C 5.906968 5.407476 6.683474 13.777983 6.194159 31 C 4.901899 4.858134 5.358667 12.559366 5.423555 32 H 2.100222 2.150303 6.357760 9.659383 1.081906 33 H 3.230202 2.148954 6.155947 12.279578 3.145742 34 H 3.254507 5.039124 1.905310 8.155649 4.395743 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899892 8.926154 3.349440 7.712871 8.199929 37 H 6.920547 9.125663 4.072035 5.633697 8.125387 38 H 8.104789 10.336357 5.833603 3.491000 9.146965 39 H 6.620265 8.677890 4.888208 3.492308 7.481744 40 H 5.115938 7.206775 2.520816 5.645304 6.207776 41 H 4.181379 4.545563 4.920042 10.691871 4.576070 42 H 7.112482 6.226178 8.275212 14.906222 7.111670 43 H 6.703880 6.076764 7.445128 14.691532 6.962912 44 H 3.259708 3.955396 4.079934 10.964993 4.116297 45 H 2.521044 4.186136 2.760491 9.208790 3.749575 46 H 5.635030 6.959960 2.985499 9.629240 6.663198 47 H 6.634275 7.914944 3.468627 10.540141 7.738840 48 H 6.076771 6.932285 4.175761 11.318397 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207032 4.782695 4.811566 3.912246 4.669241 18 C 6.669696 4.379741 4.263791 3.667442 4.342919 19 C 10.375054 8.959012 8.918545 8.913519 9.256430 20 C 7.386589 5.359563 5.275883 4.929713 5.473906 21 C 8.379767 6.405366 6.522723 6.142182 6.763158 22 C 9.259315 7.483812 7.588286 7.339738 7.878722 23 C 9.257274 7.670902 7.619830 7.537241 7.927625 24 C 8.368476 6.824733 6.587692 6.593359 6.867902 25 C 7.390790 5.626468 5.332561 5.231808 5.558167 26 C 3.299842 2.514513 1.523586 2.534754 2.994815 27 C 3.724552 3.582690 2.532715 3.619721 3.661286 28 C 4.385768 4.722856 3.806966 4.766733 4.653831 29 C 4.687431 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585858 4.860542 5.904540 34 H 4.398167 2.662017 1.921868 2.469772 3.061719 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125482 5.740510 5.870850 4.948534 5.668840 37 H 8.625437 6.561862 6.816757 6.309106 7.040282 38 H 10.098944 8.346808 8.551133 8.270989 8.856982 39 H 8.615710 7.279913 6.927897 7.069101 7.210621 40 H 6.837799 5.136438 4.613951 4.607234 4.787272 41 H 4.019440 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434767 6.172652 6.057066 43 H 4.996349 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280739 6.755625 27 C 4.868213 7.229870 6.544557 10.511701 7.359633 28 C 6.122551 8.522672 7.897233 11.845926 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869204 8.214725 7.958901 12.719311 9.088072 31 C 4.527934 6.853056 6.606900 11.479758 7.760382 32 H 6.768703 7.947573 7.061828 8.905564 7.158332 33 H 5.721196 7.616148 7.214116 11.288154 8.079308 34 H 2.422901 4.170343 3.155135 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737532 2.728299 4.581524 2.162659 38 H 6.862919 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407309 40 H 3.779867 4.033610 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264540 9.746004 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776846 8.662129 13.614710 9.866077 44 H 3.376578 5.133016 5.001292 9.872368 6.121694 45 H 2.554309 3.921055 3.532125 8.118772 4.475663 46 H 2.763849 4.791630 4.182425 8.565466 5.078069 47 H 2.689320 4.480379 4.393034 9.430285 5.579061 48 H 3.434345 5.703684 5.399192 10.233746 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029845 9.069991 9.021704 7.912357 6.702395 27 C 8.693031 9.599566 9.351459 8.128496 7.044658 28 C 10.075788 10.982458 10.709934 9.465132 8.405904 29 C 10.838899 11.845219 11.698924 10.508768 9.368186 30 C 10.323006 11.429359 11.445988 10.350502 9.120793 31 C 8.969684 10.099955 10.178106 9.135056 7.873467 32 H 7.941610 8.390489 8.112808 7.341093 6.832636 33 H 9.098829 10.063516 10.119936 9.215107 8.157227 34 H 5.100702 5.995089 5.839871 4.722002 3.527770 35 H 6.800800 8.069977 8.397398 7.540826 6.166305 36 H 2.928279 4.248910 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243788 9.035669 8.656317 7.381284 6.398774 42 H 11.916180 12.911445 12.736226 11.525488 10.406911 43 H 11.054670 12.213225 12.312801 11.263156 10.000807 44 H 7.088508 8.245598 8.554957 7.776874 6.541034 45 H 5.419297 6.517935 6.812215 6.091262 4.901680 46 H 6.433150 7.420164 7.299485 6.144455 4.914600 47 H 6.774081 7.930465 8.086529 7.124207 5.812736 48 H 7.825949 8.928225 8.927637 7.816059 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616414 5.599617 6.417004 7.180003 7.193850 33 H 3.148715 3.672849 4.081458 4.071340 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335374 9.139807 10.509612 11.159116 10.518766 38 H 10.049410 10.624560 12.009669 12.843057 12.381089 39 H 8.133793 8.164811 9.447030 10.583119 10.566925 40 H 5.881158 6.106801 7.445573 8.456909 8.301532 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321367 3.651434 4.732408 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461389 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027108 4.973615 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850981 8.752868 8.539057 5.212961 5.205185 37 H 9.142004 8.404808 9.278348 5.630756 6.814905 38 H 11.035612 9.150797 10.906224 7.019726 8.938901 39 H 9.429002 7.387218 9.488363 5.010025 8.078559 40 H 7.113638 6.460510 7.566538 2.739820 5.624306 41 H 3.368901 5.262049 4.237067 3.170741 4.520414 42 H 3.389606 7.959816 4.838310 6.929723 6.060564 43 H 2.135761 7.983202 4.096214 6.552580 4.572748 44 H 2.806689 5.154059 2.676416 3.641912 2.556704 45 H 4.104507 4.599346 3.786180 2.555166 3.024890 46 H 4.246020 7.406214 6.245696 2.639172 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062408 7.870328 5.725512 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305422 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301679 4.959124 4.305556 0.000000 40 H 4.763512 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801419 10.082431 7.315668 5.415779 42 H 11.087560 12.242242 13.914590 11.558312 9.475472 43 H 9.723633 11.167249 13.133733 11.531787 9.223269 44 H 6.023661 7.103568 9.054921 8.290267 6.096530 45 H 4.826178 5.525970 7.338616 6.660593 4.587199 46 H 5.803037 6.868182 8.444832 6.372283 4.036951 47 H 5.371087 6.958207 8.858609 7.544195 5.157711 48 H 6.700421 8.105697 9.917319 8.081533 5.697119 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490510 6.393070 6.056208 4.762102 4.404145 47 H 4.891495 6.870120 5.981904 4.903612 4.822736 48 H 3.550662 5.128922 4.541799 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561619518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000017 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3162 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2352 1315. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 0.000000624 0.000000265 2 9 0.000000352 0.000001077 0.000000644 3 9 -0.000000325 0.000000453 -0.000000074 4 8 -0.000000097 -0.000000032 -0.000000049 5 7 0.000000590 -0.000000223 0.000000555 6 7 0.000000619 -0.000000484 0.000000097 7 7 0.000001150 -0.000000416 0.000000563 8 7 -0.000000151 0.000000017 -0.000000125 9 7 -0.000000495 -0.000002037 -0.000001177 10 6 0.000000863 -0.000000675 0.000000340 11 6 0.000000786 -0.000000212 0.000000535 12 6 0.000000488 0.000000249 0.000000387 13 6 0.000000004 0.000000371 0.000000141 14 6 -0.000000169 0.000000630 0.000000125 15 6 -0.000000581 0.000000830 -0.000000069 16 6 -0.000000189 0.000000378 0.000000113 17 6 -0.000000091 0.000000173 0.000000047 18 6 -0.000000123 -0.000000074 -0.000000217 19 6 -0.000000208 -0.000001835 -0.000000798 20 6 -0.000000194 -0.000000542 -0.000000374 21 6 -0.000000108 -0.000000712 -0.000000351 22 6 -0.000000287 -0.000001073 -0.000000497 23 6 -0.000000355 -0.000001311 -0.000000829 24 6 -0.000000422 -0.000001123 -0.000000870 25 6 -0.000000437 -0.000000705 -0.000000593 26 6 0.000000008 0.000000560 0.000000198 27 6 -0.000000183 0.000000406 0.000000082 28 6 -0.000000192 0.000000623 0.000000116 29 6 -0.000000037 0.000000974 0.000000346 30 6 0.000000103 0.000001131 0.000000591 31 6 0.000000139 0.000000921 0.000000477 32 1 0.000000914 -0.000001055 0.000000218 33 1 0.000000833 0.000000258 0.000000636 34 1 -0.000000123 -0.000000142 -0.000000163 35 1 -0.000000013 0.000000895 0.000000342 36 1 -0.000000033 0.000000168 0.000000038 37 1 0.000000067 -0.000000590 -0.000000175 38 1 -0.000000054 -0.000001280 -0.000000510 39 1 -0.000000563 -0.000001300 -0.000000932 40 1 -0.000000464 -0.000000589 -0.000000561 41 1 -0.000000275 0.000000128 -0.000000139 42 1 -0.000000067 0.000001136 0.000000394 43 1 0.000000245 0.000001416 0.000000725 44 1 0.000000591 0.000000441 0.000000615 45 1 0.000000482 0.000000018 0.000000317 46 1 -0.000000704 0.000000540 -0.000000279 47 1 -0.000000699 0.000001003 -0.000000097 48 1 -0.000000597 0.000000988 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000042 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -3.64D-12 DEPred=-7.14D-12 R= 5.10D-01 Trust test= 5.10D-01 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.53585833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 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 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.537537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964505 7.976746 6.695599 2 9 0 -1.994332 10.815306 2.800162 3 9 0 2.387423 9.359489 -0.035680 4 8 0 1.081004 8.426309 4.480074 5 7 0 1.111728 11.204388 5.090343 6 7 0 2.122924 10.931868 5.939931 7 7 0 2.690464 12.624059 4.552350 8 7 0 -0.489790 7.380856 6.490494 9 7 0 3.765629 4.212202 11.970150 10 6 0 3.042710 11.807980 5.577979 11 6 0 1.467090 12.210259 4.272039 12 6 0 -0.110321 10.433979 5.116346 13 6 0 -0.055215 9.193693 4.184461 14 6 0 -1.352952 8.342999 4.379189 15 6 0 -1.366360 7.119126 3.456261 16 6 0 -1.476128 7.894304 5.808612 17 6 0 -2.183977 7.277367 8.050631 18 6 0 -0.864731 7.031734 7.769227 19 6 0 2.980448 4.692249 11.259923 20 6 0 0.122831 6.437036 8.679357 21 6 0 -0.115433 6.360047 10.059233 22 6 0 0.815433 5.786376 10.908629 23 6 0 2.015160 5.281935 10.387161 24 6 0 2.268680 5.360021 9.011463 25 6 0 1.328021 5.933056 8.170803 26 6 0 0.069223 9.646552 2.735065 27 6 0 1.185620 9.289121 1.978590 28 6 0 1.300294 9.719481 0.666061 29 6 0 0.336643 10.505355 0.054530 30 6 0 -0.781844 10.868903 0.796896 31 6 0 -0.894628 10.438577 2.108513 32 1 0 4.000356 11.863004 6.078385 33 1 0 0.811880 12.606926 3.508975 34 1 0 0.897430 7.979332 5.329612 35 1 0 -2.211486 8.977563 4.142635 36 1 0 -2.733969 7.070039 8.957436 37 1 0 -1.029338 6.766641 10.479624 38 1 0 0.623684 5.733793 11.974866 39 1 0 3.197053 4.969412 8.608665 40 1 0 1.518865 5.987186 7.104871 41 1 0 1.958412 8.674979 2.423757 42 1 0 0.460280 10.822962 -0.974651 43 1 0 -1.568520 11.481844 0.371003 44 1 0 -0.941624 11.084360 4.839491 45 1 0 -0.251108 10.109712 6.148895 46 1 0 -0.485600 6.498873 3.638246 47 1 0 -2.260936 6.517513 3.635836 48 1 0 -1.365850 7.427494 2.407928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916613 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634307 4.241120 4.792660 0.000000 5 N 5.441525 3.878650 5.595281 2.844486 0.000000 6 N 5.931755 5.179144 6.184680 3.081332 1.348549 7 N 7.626907 5.318746 5.639085 4.496298 2.190276 8 N 2.553697 5.260954 7.401641 2.757200 4.375463 9 N 9.342772 12.683327 13.135218 9.003729 10.161967 10 C 7.212077 5.837247 6.159357 4.060713 2.081057 11 C 6.590548 4.011703 5.246937 3.809281 1.344500 12 C 4.083920 3.009919 5.825515 2.419677 1.444856 13 C 4.031221 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874923 2.437470 3.842908 15 C 3.712531 3.806121 5.594977 2.957449 5.049803 16 C 1.734592 4.225111 7.157482 2.930352 4.262578 17 C 1.713029 6.334066 9.519525 4.972831 5.920006 18 C 2.540625 6.346891 8.769922 4.068077 5.337964 19 C 8.183120 11.567532 12.236235 7.969783 9.163175 20 C 3.979654 7.629977 9.466835 4.744394 6.048684 21 C 4.695206 8.722024 10.824426 6.068601 7.047228 22 C 6.069208 9.946465 11.619647 6.954574 7.955822 23 C 6.759194 10.210620 11.198242 6.756731 7.996744 24 C 6.292592 9.301272 9.892454 5.598766 7.132345 25 C 4.977818 7.982366 8.955955 4.460807 6.109251 26 C 5.260950 2.372442 3.624015 2.357488 3.010151 27 C 6.418414 3.621645 2.346607 2.648172 3.654685 28 C 7.588212 4.075509 1.343088 4.033247 4.670630 29 C 7.835511 3.614970 2.350925 4.945901 5.142842 30 C 6.922663 2.342237 3.607737 4.796067 4.704450 31 C 5.602353 1.352646 4.066185 3.684650 3.674677 32 H 7.999578 6.912358 6.800804 4.784150 3.123167 33 H 6.771575 3.403989 5.058928 4.300351 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241012 35 H 2.843642 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244729 10.599357 6.036577 6.843730 37 H 4.419058 8.734817 11.356440 6.572872 7.302199 38 H 6.765841 10.809763 12.669241 7.976885 8.806943 39 H 7.118194 9.739798 9.728976 5.785591 7.456681 40 H 4.922039 7.360965 7.944450 3.609793 5.607431 41 H 6.555247 4.510749 2.588713 2.249471 3.771666 42 H 8.869207 4.502709 2.595632 5.990265 6.111794 43 H 7.364441 2.554682 4.507690 5.765478 5.434417 44 H 4.146619 2.310724 6.150206 3.359381 2.072098 45 H 3.494418 3.840664 6.765622 2.719069 2.043568 46 H 4.204341 4.648682 5.471300 2.622581 5.177057 47 H 3.462155 4.386394 6.569939 3.940152 5.954599 48 H 4.608849 3.467867 4.877591 3.358350 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442869 6.431298 0.000000 9 N 9.176923 11.266723 7.627292 0.000000 10 C 1.320828 1.357194 5.736782 9.953808 0.000000 11 C 2.201424 1.321532 5.663396 11.336362 2.085638 12 C 2.431783 3.599852 3.369546 10.035344 3.470243 13 C 3.293511 4.409252 2.965303 10.001552 4.286435 14 C 4.606504 5.891237 2.475556 10.044204 5.724075 15 C 5.734171 6.925570 3.169140 10.357307 6.776941 16 C 4.711392 6.427228 1.304398 8.888106 5.982470 17 C 6.029911 8.036495 2.305430 7.756009 7.345660 18 C 5.242467 7.366262 1.377543 6.858407 6.548450 19 C 8.244422 10.391786 6.482177 1.162487 9.106151 20 C 5.631016 7.867920 2.461142 5.389729 6.855018 21 C 6.548316 8.799810 3.730696 4.829853 7.728873 22 C 7.271423 9.522181 4.875028 3.508347 8.344837 23 C 7.191050 9.402544 5.085691 2.591201 8.171496 24 C 6.364043 8.533923 4.248320 3.508870 7.346027 25 C 5.531435 7.727804 2.867751 4.830974 6.646625 26 C 4.017573 4.363368 4.421439 11.335006 4.647102 27 C 4.389691 4.473322 5.177427 11.500557 4.769595 28 C 5.473601 5.047018 6.526683 12.813681 5.614693 29 C 6.165279 5.500888 7.201882 13.904808 6.287139 30 C 5.906983 5.407488 6.683473 13.777981 6.194177 31 C 4.901911 4.858144 5.358667 12.559364 5.423568 32 H 2.100222 2.150303 6.357743 9.659335 1.081906 33 H 3.230202 2.148954 6.155941 12.279556 3.145742 34 H 3.254504 5.039106 1.905309 8.155647 4.395731 35 H 5.082981 6.123228 3.320565 10.940957 6.138245 36 H 6.899889 8.926163 3.349440 7.712876 8.199929 37 H 6.920599 9.125724 4.072043 5.633696 8.125441 38 H 8.104822 10.336396 5.833608 3.491000 9.146999 39 H 6.620180 8.677784 4.888203 3.492309 7.481637 40 H 5.115844 7.206670 2.520808 5.645303 6.207668 41 H 4.181398 4.545552 4.920040 10.691867 4.576080 42 H 7.112503 6.226188 8.275211 14.906218 7.111692 43 H 6.703894 6.076781 7.445128 14.691529 6.962931 44 H 3.259706 3.955400 4.079939 10.964993 4.116298 45 H 2.521038 4.186136 2.760492 9.208790 3.749572 46 H 5.635033 6.959948 2.985504 9.629248 6.663194 47 H 6.634276 7.914939 3.468629 10.540148 7.738838 48 H 6.076778 6.932281 4.175764 11.318403 6.976624 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380052 1.552339 0.000000 14 C 4.787465 2.541600 1.563881 0.000000 15 C 5.883330 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965571 2.518983 1.503247 2.479214 17 C 7.207044 4.782707 4.811570 3.912245 4.669236 18 C 6.669696 4.379748 4.263794 3.667443 4.342918 19 C 10.375030 8.959010 8.918543 8.913520 9.256436 20 C 7.386582 5.359567 5.275884 4.929714 5.473907 21 C 8.379796 6.405395 6.522739 6.142187 6.763154 22 C 9.259334 7.483835 7.588299 7.339742 7.878720 23 C 9.257255 7.670901 7.619829 7.537242 7.927630 24 C 8.368420 6.824708 6.587677 6.593356 6.867913 25 C 7.390736 5.626441 5.332543 5.231804 5.558178 26 C 3.299836 2.514513 1.523586 2.534754 2.994813 27 C 3.724538 3.582691 2.532715 3.619719 3.661283 28 C 4.385758 4.722857 3.806967 4.766732 4.653827 29 C 4.687429 5.082012 4.350900 5.121834 5.092989 30 C 4.351271 4.392920 3.848364 4.420313 4.634081 31 C 3.660248 3.108411 2.562013 3.123696 3.613545 32 H 3.130640 4.457050 5.211508 6.628394 7.627683 33 H 1.081162 2.855835 3.585846 4.860539 5.904528 34 H 4.398149 2.662017 1.921868 2.469773 3.061722 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125497 5.740522 5.870854 4.948533 5.668834 37 H 8.625500 6.561914 6.816787 6.309116 7.040274 38 H 10.098985 8.346845 8.551153 8.270995 8.856977 39 H 8.615624 7.279870 6.927870 7.069095 7.210636 40 H 6.837709 5.136385 4.613915 4.607226 4.787292 41 H 4.019421 3.824103 2.724671 3.859929 3.813247 42 H 5.519603 6.130019 5.434767 6.172651 6.057062 43 H 4.996358 5.073721 4.697679 5.095524 5.347242 44 H 2.718742 1.091196 2.188471 2.810005 4.220995 45 H 3.299559 1.091388 2.176342 2.732617 4.175843 46 H 6.069154 4.220269 2.783099 2.168432 1.092506 47 H 6.834493 4.706991 3.511144 2.170117 1.092910 48 H 5.863046 4.236842 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735051 6.607093 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719450 3.025695 2.501347 3.715870 1.402411 22 C 5.975348 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203256 4.267217 1.428714 2.798528 24 C 5.541158 4.942223 3.762452 2.451143 2.423824 25 C 4.158086 3.762411 2.485260 3.716555 1.401822 26 C 3.860723 6.240609 5.749116 10.280737 6.755625 27 C 4.868212 7.229870 6.544556 10.511698 7.359632 28 C 6.122550 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983933 8.545518 12.897392 9.538583 30 C 5.869205 8.214729 7.958903 12.719309 9.088072 31 C 4.527936 6.853060 6.606902 11.479756 7.760383 32 H 6.768695 7.947565 7.061812 8.905519 7.158308 33 H 5.721199 7.616167 7.214121 11.288135 8.079305 34 H 2.422901 4.170344 3.155135 7.093128 3.768219 35 H 2.118887 4.261908 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603779 2.939274 37 H 4.825930 2.737524 2.728300 4.581523 2.162659 38 H 6.862922 5.066083 4.646227 2.674004 3.406726 39 H 6.183357 5.881628 4.632054 2.674491 3.407310 40 H 3.779863 4.033618 2.685886 4.591029 2.151809 41 H 4.884952 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050824 9.622082 13.914801 10.608962 43 H 6.515104 8.776850 8.662131 13.614708 9.866078 44 H 3.376588 5.133036 5.001304 9.872369 6.121703 45 H 2.554310 3.921067 3.532133 8.118773 4.475670 46 H 2.763849 4.791626 4.182426 8.565474 5.078071 47 H 2.689318 4.480370 4.393032 9.430291 5.579061 48 H 3.434345 5.703680 5.399192 10.233752 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029860 9.070003 9.021703 7.912341 6.702378 27 C 8.693044 9.599577 9.351457 8.128478 7.044640 28 C 10.075801 10.982469 10.709931 9.465115 8.405887 29 C 10.838912 11.845230 11.698922 10.508752 9.368170 30 C 10.323021 11.429371 11.445986 10.350487 9.120778 31 C 8.969699 10.099967 10.178105 9.135041 7.873451 32 H 7.941625 8.390495 8.112769 7.341011 6.832559 33 H 9.098862 10.063538 10.119921 9.215057 8.157179 34 H 5.100715 5.995100 5.839869 4.721986 3.527750 35 H 6.800806 8.069981 8.397398 7.540821 6.166300 36 H 2.928272 4.248907 5.272159 5.287115 4.290837 37 H 1.085021 2.132639 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243800 9.035678 8.656313 7.381266 6.398755 42 H 11.916193 12.911456 12.736224 11.525473 10.406895 43 H 11.054685 12.213237 12.312800 11.263142 10.000793 44 H 7.088542 8.245625 8.554960 7.776854 6.541013 45 H 5.419330 6.517962 6.812217 6.091240 4.901654 46 H 6.433146 7.420163 7.299492 6.144469 4.914615 47 H 6.774069 7.930456 8.086534 7.124224 5.812755 48 H 7.825947 8.928224 8.927643 7.816069 6.534601 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616427 5.599637 6.417030 7.180030 7.193872 33 H 3.148696 3.672817 4.081426 4.071319 3.593890 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294807 8.306130 9.593838 10.024558 9.210676 37 H 8.335402 9.139832 10.509637 11.159143 10.518794 38 H 10.049430 10.624579 12.009687 12.843076 12.381109 39 H 8.133766 8.164781 9.447000 10.583092 10.566898 40 H 5.881125 6.106766 7.445541 8.456879 8.301504 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741845 3.991592 4.930174 4.986488 4.051484 45 H 3.459966 4.486536 5.711444 6.135411 5.431569 46 H 3.321363 3.651427 4.732401 5.437922 5.220937 47 H 4.003987 4.723031 5.635115 5.956177 5.402026 48 H 2.662832 3.187474 3.923727 4.232043 3.844448 31 32 33 34 35 31 C 0.000000 32 H 6.461405 0.000000 33 H 3.094382 4.161930 0.000000 34 H 4.431121 5.027098 4.973596 0.000000 35 H 2.829545 7.117576 4.765978 3.474297 0.000000 36 H 7.850985 8.752861 8.539080 5.212963 5.205184 37 H 9.142033 8.404859 9.278414 5.630780 6.814916 38 H 11.035632 9.150827 10.906268 7.019743 8.938908 39 H 9.428977 7.387098 9.488283 5.009998 8.078552 40 H 7.113608 6.460396 7.566456 2.739776 5.624297 41 H 3.368901 5.262066 4.237031 3.170741 4.520414 42 H 3.389606 7.959846 4.838290 6.929723 6.060565 43 H 2.135761 7.983224 4.096215 6.552580 4.572749 44 H 2.806686 5.154058 2.676427 3.641914 2.556707 45 H 4.104504 4.599342 3.786185 2.555168 3.024884 46 H 4.246016 7.406212 6.245676 2.639176 3.062187 47 H 4.424280 8.587438 6.821967 3.870538 2.512197 48 H 3.062404 7.870335 5.725498 3.736737 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305401 0.000000 38 H 4.707895 2.456625 0.000000 39 H 6.301691 4.959123 4.305557 0.000000 40 H 4.763525 4.299983 4.958065 2.472565 0.000000 41 H 8.202635 8.801443 10.082448 7.315637 5.415742 42 H 11.087561 12.242268 13.914609 11.558284 9.475442 43 H 9.723637 11.167277 13.133754 11.531762 9.223242 44 H 6.023681 7.103625 9.054962 8.290230 6.096486 45 H 4.826191 5.526028 7.338656 6.660554 4.587147 46 H 5.803031 6.868173 8.444826 6.372304 4.036978 47 H 5.371077 6.958184 8.858593 7.544222 5.157746 48 H 6.700416 8.105692 9.917317 8.081547 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986478 4.529722 0.000000 45 H 4.562574 7.194422 6.082956 1.772368 0.000000 46 H 3.490504 6.393063 6.056203 4.762104 4.404146 47 H 4.891491 6.870116 5.981903 4.903617 4.822734 48 H 3.550660 5.128918 4.541794 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563953421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000025 -0.000008 0.000012 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3326 1986. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2199. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1329 707. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 0.000000637 0.000000206 2 9 0.000000273 0.000001097 0.000000667 3 9 -0.000000380 0.000000480 -0.000000043 4 8 -0.000000163 0.000000005 -0.000000166 5 7 0.000000717 -0.000000042 0.000000203 6 7 0.000000762 -0.000000601 0.000000465 7 7 0.000000738 -0.000000493 0.000000423 8 7 -0.000000263 0.000000046 -0.000000115 9 7 -0.000000432 -0.000002071 -0.000001121 10 6 0.000000862 -0.000000795 0.000000291 11 6 0.000000909 0.000000114 0.000000582 12 6 0.000000415 0.000000070 0.000000399 13 6 0.000000096 0.000000290 0.000000182 14 6 -0.000000152 0.000000642 0.000000155 15 6 -0.000000543 0.000000765 -0.000000090 16 6 -0.000000008 0.000000425 0.000000012 17 6 -0.000000020 0.000000190 0.000000037 18 6 -0.000000162 -0.000000152 -0.000000080 19 6 -0.000000468 -0.000001709 -0.000001031 20 6 -0.000000219 -0.000000520 -0.000000302 21 6 -0.000000058 -0.000000718 -0.000000397 22 6 -0.000000049 -0.000001130 -0.000000580 23 6 -0.000000378 -0.000001299 -0.000000737 24 6 -0.000000476 -0.000001159 -0.000000736 25 6 -0.000000378 -0.000000780 -0.000000529 26 6 0.000000017 0.000000566 0.000000268 27 6 -0.000000142 0.000000421 0.000000016 28 6 -0.000000168 0.000000602 0.000000130 29 6 -0.000000053 0.000000987 0.000000372 30 6 0.000000155 0.000001136 0.000000473 31 6 0.000000175 0.000000919 0.000000476 32 1 0.000000928 -0.000001064 0.000000230 33 1 0.000000875 0.000000195 0.000000749 34 1 -0.000000191 -0.000000100 -0.000000142 35 1 -0.000000027 0.000000897 0.000000348 36 1 0.000000008 0.000000151 0.000000066 37 1 0.000000062 -0.000000522 -0.000000177 38 1 -0.000000035 -0.000001237 -0.000000547 39 1 -0.000000614 -0.000001329 -0.000000929 40 1 -0.000000508 -0.000000621 -0.000000602 41 1 -0.000000266 0.000000132 -0.000000142 42 1 -0.000000065 0.000001128 0.000000414 43 1 0.000000239 0.000001411 0.000000739 44 1 0.000000607 0.000000451 0.000000564 45 1 0.000000479 0.000000040 0.000000392 46 1 -0.000000724 0.000000545 -0.000000288 47 1 -0.000000718 0.000001000 -0.000000094 48 1 -0.000000598 0.000001001 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000045 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= 3.59D-11 DEPred=-1.54D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.07349833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 -0.00000 0.00000 0.00000 0.00000 1.85590 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 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0.00000 0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.762111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976750 6.695597 2 9 0 -1.994332 10.815297 2.800161 3 9 0 2.387438 9.359506 -0.035672 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111718 11.204395 5.090343 6 7 0 2.122927 10.931874 5.939914 7 7 0 2.690429 12.624093 4.552352 8 7 0 -0.489787 7.380848 6.490491 9 7 0 3.765617 4.212180 11.970149 10 6 0 3.042698 11.808002 5.577964 11 6 0 1.467057 12.210284 4.272050 12 6 0 -0.110323 10.433973 5.116348 13 6 0 -0.055211 9.193690 4.184461 14 6 0 -1.352946 8.342991 4.379185 15 6 0 -1.366346 7.119117 3.456259 16 6 0 -1.476123 7.894297 5.808609 17 6 0 -2.183972 7.277373 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980439 4.692231 11.259923 20 6 0 0.122832 6.437034 8.679357 21 6 0 -0.115410 6.360094 10.059239 22 6 0 0.815453 5.786418 10.908636 23 6 0 2.015154 5.281923 10.387161 24 6 0 2.268653 5.359960 9.011456 25 6 0 1.327997 5.933001 8.170796 26 6 0 0.069229 9.646552 2.735066 27 6 0 1.185629 9.289128 1.978594 28 6 0 1.300305 9.719492 0.666066 29 6 0 0.336651 10.505361 0.054535 30 6 0 -0.781839 10.868902 0.796898 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000350 11.863030 6.078358 33 1 0 0.811833 12.606954 3.509001 34 1 0 0.897435 7.979329 5.329612 35 1 0 -2.211481 8.977551 4.142628 36 1 0 -2.733963 7.070049 8.957438 37 1 0 -1.029294 6.766733 10.479634 38 1 0 0.623722 5.733875 11.974878 39 1 0 3.197006 4.969309 8.608654 40 1 0 1.518823 5.987093 7.104858 41 1 0 1.958423 8.674989 2.423762 42 1 0 0.460290 10.822971 -0.974646 43 1 0 -1.568517 11.481841 0.371004 44 1 0 -0.941634 11.084347 4.839497 45 1 0 -0.251105 10.109704 6.148898 46 1 0 -0.485586 6.498866 3.638247 47 1 0 -2.260922 6.517502 3.635830 48 1 0 -1.365834 7.427485 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441515 3.878643 5.595275 2.844493 0.000000 6 N 5.931756 5.179137 6.184654 3.081329 1.348549 7 N 7.626894 5.318731 5.639087 4.496316 2.190275 8 N 2.553697 5.260954 7.401643 2.757202 4.375471 9 N 9.342770 12.683329 13.135224 9.003733 10.161988 10 C 7.212074 5.837235 6.159335 4.060719 2.081057 11 C 6.590530 4.011690 5.246952 3.809302 1.344500 12 C 4.083907 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842909 15 C 3.712538 3.806123 5.594982 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334060 9.519526 4.972829 5.919998 18 C 2.540625 6.346887 8.769923 4.068077 5.337965 19 C 8.183118 11.567534 12.236240 7.969787 9.163193 20 C 3.979654 7.629975 9.466838 4.744395 6.048690 21 C 4.695207 8.722006 10.824415 6.068586 7.047200 22 C 6.069209 9.946451 11.619638 6.954562 7.955802 23 C 6.759192 10.210620 11.198246 6.756733 7.996759 24 C 6.292589 9.301286 9.892473 5.598786 7.132395 25 C 4.977815 7.982380 8.955974 4.460830 6.109301 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033246 4.670623 29 C 7.835508 3.614969 2.350925 4.945901 5.142834 30 C 6.922659 2.342237 3.607737 4.796067 4.704442 31 C 5.602347 1.352646 4.066184 3.684650 3.674670 32 H 7.999580 6.912346 6.800771 4.784153 3.123166 33 H 6.771549 3.403975 5.058968 4.300378 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241021 35 H 2.843640 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036575 6.843720 37 H 4.419060 8.734785 11.356416 6.572844 7.302139 38 H 6.765843 10.809741 12.669223 7.976865 8.806904 39 H 7.118191 9.739823 9.729009 5.785624 7.456758 40 H 4.922033 7.360994 7.944485 3.609839 5.607517 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111786 43 H 7.364436 2.554682 4.507690 5.765478 5.434408 44 H 4.146595 2.310726 6.150209 3.359381 2.072097 45 H 3.494408 3.840669 6.765620 2.719066 2.043569 46 H 4.204348 4.648685 5.471308 2.622580 5.177061 47 H 3.462167 4.386394 6.569944 3.940151 5.954601 48 H 4.608856 3.467871 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442882 6.431313 0.000000 9 N 9.176952 11.266766 7.627291 0.000000 10 C 1.320828 1.357194 5.736798 9.953852 0.000000 11 C 2.201424 1.321532 5.663407 11.336392 2.085638 12 C 2.431784 3.599852 3.369546 10.035348 3.470243 13 C 3.293506 4.409257 2.965304 10.001555 4.286434 14 C 4.606505 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169136 10.357300 6.776942 16 C 4.711399 6.427232 1.304397 8.888105 5.982476 17 C 6.029916 8.036489 2.305430 7.756006 7.345663 18 C 5.242477 7.366269 1.377543 6.858406 6.548462 19 C 8.244450 10.391826 6.482176 1.162487 9.106192 20 C 5.631032 7.867937 2.461142 5.389728 6.855039 21 C 6.548294 8.799785 3.730691 4.829853 7.728853 22 C 7.271410 9.522168 4.875024 3.508347 8.344828 23 C 7.191075 9.402577 5.085690 2.591201 8.171532 24 C 6.364105 8.533999 4.248322 3.508869 7.346106 25 C 5.531499 7.727876 2.867756 4.830973 6.646700 26 C 4.017559 4.363367 4.421440 11.335010 4.647090 27 C 4.389670 4.473326 5.177429 11.500562 4.769580 28 C 5.473578 5.047017 6.526685 12.813686 5.614672 29 C 6.165257 5.500878 7.201884 13.904813 6.287116 30 C 5.906966 5.407474 6.683474 13.777984 6.194157 31 C 4.901897 4.858133 5.358667 12.559367 5.423553 32 H 2.100222 2.150303 6.357762 9.659389 1.081906 33 H 3.230202 2.148954 6.155948 12.279581 3.145742 34 H 3.254508 5.039126 1.905310 8.155650 4.395744 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899893 8.926154 3.349440 7.712871 8.199930 37 H 6.920546 9.125660 4.072034 5.633697 8.125385 38 H 8.104789 10.336357 5.833603 3.491000 9.146965 39 H 6.620272 8.677899 4.888208 3.492308 7.481753 40 H 5.115945 7.206783 2.520816 5.645304 6.207784 41 H 4.181377 4.545564 4.920043 10.691872 4.576069 42 H 7.112480 6.226176 8.275212 14.906223 7.111667 43 H 6.703878 6.076762 7.445128 14.691532 6.962909 44 H 3.259708 3.955395 4.079933 10.964994 4.116297 45 H 2.521044 4.186136 2.760491 9.208790 3.749575 46 H 5.635031 6.959962 2.985499 9.629239 6.663198 47 H 6.634276 7.914944 3.468627 10.540140 7.738840 48 H 6.076771 6.932285 4.175760 11.318396 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207031 4.782694 4.811566 3.912246 4.669242 18 C 6.669697 4.379741 4.263791 3.667442 4.342919 19 C 10.375057 8.959013 8.918545 8.913519 9.256430 20 C 7.386590 5.359563 5.275883 4.929713 5.473906 21 C 8.379766 6.405364 6.522722 6.142181 6.763158 22 C 9.259315 7.483811 7.588286 7.339738 7.878722 23 C 9.257277 7.670902 7.619830 7.537241 7.927624 24 C 8.368481 6.824735 6.587694 6.593359 6.867902 25 C 7.390794 5.626470 5.332562 5.231808 5.558166 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724553 3.582690 2.532715 3.619721 3.661287 28 C 4.385769 4.722856 3.806966 4.766733 4.653832 29 C 4.687431 5.082012 4.350900 5.121834 5.092993 30 C 4.351266 4.392920 3.848365 4.420314 4.634084 31 C 3.660244 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585859 4.860542 5.904541 34 H 4.398168 2.662017 1.921868 2.469772 3.061719 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125481 5.740509 5.870849 4.948534 5.668841 37 H 8.625434 6.561859 6.816755 6.309106 7.040282 38 H 10.098943 8.346806 8.551132 8.270989 8.856983 39 H 8.615717 7.279916 6.927899 7.069102 7.210620 40 H 6.837806 5.136442 4.613953 4.607234 4.787271 41 H 4.019442 3.824102 2.724671 3.859931 3.813250 42 H 5.519604 6.130019 5.434767 6.172652 6.057066 43 H 4.996348 5.073721 4.697679 5.095524 5.347245 44 H 2.718735 1.091196 2.188471 2.810000 4.220992 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069169 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749115 10.280740 6.755625 27 C 4.868213 7.229870 6.544557 10.511702 7.359634 28 C 6.122551 8.522672 7.897234 11.845927 8.739210 29 C 6.573673 8.983931 8.545518 12.897396 9.538583 30 C 5.869204 8.214725 7.958901 12.719311 9.088072 31 C 4.527934 6.853055 6.606900 11.479759 7.760382 32 H 6.768704 7.947575 7.061830 8.905570 7.158336 33 H 5.721195 7.616147 7.214116 11.288157 8.079309 34 H 2.422901 4.170343 3.155135 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407310 40 H 3.779867 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125618 6.264540 9.746005 6.892772 42 H 7.638022 10.050822 9.622082 13.914805 10.608963 43 H 6.515102 8.776845 8.662129 13.614711 9.866077 44 H 3.376577 5.133015 5.001291 9.872369 6.121694 45 H 2.554309 3.921054 3.532125 8.118772 4.475663 46 H 2.763849 4.791631 4.182425 8.565465 5.078069 47 H 2.689320 4.480379 4.393035 9.430284 5.579061 48 H 3.434345 5.703685 5.399192 10.233746 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029845 9.069991 9.021705 7.912358 6.702396 27 C 8.693030 9.599566 9.351460 8.128497 7.044659 28 C 10.075788 10.982458 10.709935 9.465134 8.405905 29 C 10.838898 11.845218 11.698925 10.508769 9.368188 30 C 10.323005 11.429358 11.445988 10.350503 9.120795 31 C 8.969683 10.099954 10.178107 9.135057 7.873468 32 H 7.941611 8.390492 8.112814 7.341101 6.832643 33 H 9.098828 10.063515 10.119938 9.215111 8.157231 34 H 5.100701 5.995089 5.839871 4.722003 3.527771 35 H 6.800800 8.069977 8.397398 7.540826 6.166305 36 H 2.928280 4.248910 5.272154 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243788 9.035669 8.656317 7.381286 6.398776 42 H 11.916179 12.911445 12.736227 11.525490 10.406912 43 H 11.054669 12.213224 12.312801 11.263158 10.000808 44 H 7.088506 8.245596 8.554957 7.776875 6.541035 45 H 5.419295 6.517933 6.812215 6.091263 4.901681 46 H 6.433151 7.420164 7.299485 6.144454 4.914599 47 H 6.774082 7.930465 8.086528 7.124206 5.812735 48 H 7.825949 8.928225 8.927637 7.816058 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616412 5.599615 6.417001 7.180000 7.193847 33 H 3.148717 3.672852 4.081461 4.071342 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335372 9.139805 10.509611 11.159115 10.518764 38 H 10.049409 10.624560 12.009668 12.843056 12.381088 39 H 8.133795 8.164813 9.447032 10.583122 10.566927 40 H 5.881160 6.106803 7.445575 8.456911 8.301534 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459967 4.486534 5.711443 6.135411 5.431571 46 H 3.321367 3.651434 4.732409 5.437929 5.220943 47 H 4.003989 4.723035 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461387 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027110 4.973617 0.000000 35 H 2.829544 7.117576 4.765971 3.474297 0.000000 36 H 7.850980 8.752870 8.539055 5.212961 5.205184 37 H 9.142002 8.404807 9.278344 5.630755 6.814904 38 H 11.035611 9.150798 10.906222 7.019726 8.938901 39 H 9.429004 7.387229 9.488369 5.010027 8.078560 40 H 7.113640 6.460519 7.566544 2.739823 5.624306 41 H 3.368901 5.262047 4.237070 3.170741 4.520414 42 H 3.389606 7.959812 4.838312 6.929723 6.060564 43 H 2.135761 7.983199 4.096213 6.552579 4.572748 44 H 2.806689 5.154059 2.676415 3.641912 2.556703 45 H 4.104507 4.599347 3.786179 2.555166 3.024891 46 H 4.246021 7.406214 6.245698 2.639172 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062408 7.870328 5.725513 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305423 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301678 4.959124 4.305556 0.000000 40 H 4.763511 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801418 10.082430 7.315671 5.415782 42 H 11.087559 12.242241 13.914589 11.558314 9.475474 43 H 9.723632 11.167247 13.133732 11.531789 9.223271 44 H 6.023659 7.103564 9.054919 8.290270 6.096532 45 H 4.826177 5.525967 7.338614 6.660595 4.587202 46 H 5.803037 6.868183 8.444832 6.372281 4.036949 47 H 5.371088 6.958209 8.858609 7.544193 5.157709 48 H 6.700422 8.105697 9.917320 8.081532 5.697118 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986482 4.529726 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490511 6.393071 6.056208 4.762102 4.404145 47 H 4.891496 6.870120 5.981904 4.903612 4.822737 48 H 3.550662 5.128923 4.541799 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561106475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000027 0.000008 -0.000013 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2854 2395. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 0.000000630 0.000000269 2 9 0.000000373 0.000001070 0.000000636 3 9 -0.000000308 0.000000445 -0.000000086 4 8 -0.000000104 -0.000000036 -0.000000011 5 7 0.000000687 -0.000000254 0.000000683 6 7 0.000000468 -0.000000429 -0.000000093 7 7 0.000001293 -0.000000291 0.000000520 8 7 -0.000000170 0.000000027 -0.000000143 9 7 -0.000000404 -0.000002093 -0.000001095 10 6 0.000000853 -0.000000745 0.000000445 11 6 0.000000614 -0.000000399 0.000000562 12 6 0.000000548 0.000000341 0.000000398 13 6 -0.000000018 0.000000400 0.000000128 14 6 -0.000000170 0.000000632 0.000000120 15 6 -0.000000593 0.000000837 -0.000000071 16 6 -0.000000152 0.000000343 0.000000179 17 6 -0.000000114 0.000000167 0.000000053 18 6 -0.000000109 -0.000000033 -0.000000312 19 6 -0.000000625 -0.000001574 -0.000001174 20 6 -0.000000198 -0.000000540 -0.000000413 21 6 -0.000000102 -0.000000739 -0.000000216 22 6 -0.000000057 -0.000001184 -0.000000563 23 6 -0.000000189 -0.000001410 -0.000000701 24 6 -0.000000447 -0.000001142 -0.000000595 25 6 -0.000000336 -0.000000743 -0.000000610 26 6 0.000000000 0.000000556 0.000000186 27 6 -0.000000205 0.000000405 0.000000111 28 6 -0.000000191 0.000000628 0.000000115 29 6 -0.000000039 0.000000976 0.000000332 30 6 0.000000086 0.000001133 0.000000619 31 6 0.000000150 0.000000911 0.000000487 32 1 0.000000953 -0.000001037 0.000000226 33 1 0.000000842 0.000000281 0.000000611 34 1 -0.000000107 -0.000000146 -0.000000175 35 1 -0.000000011 0.000000893 0.000000339 36 1 -0.000000051 0.000000166 0.000000050 37 1 0.000000035 -0.000000590 -0.000000181 38 1 -0.000000091 -0.000001269 -0.000000562 39 1 -0.000000610 -0.000001260 -0.000000953 40 1 -0.000000470 -0.000000571 -0.000000569 41 1 -0.000000278 0.000000128 -0.000000144 42 1 -0.000000067 0.000001138 0.000000388 43 1 0.000000246 0.000001418 0.000000721 44 1 0.000000592 0.000000424 0.000000629 45 1 0.000000481 0.000000017 0.000000275 46 1 -0.000000702 0.000000540 -0.000000277 47 1 -0.000000696 0.000001001 -0.000000100 48 1 -0.000000597 0.000000982 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000608 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 0.000000066 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 2.68D-11 DEPred=-1.76D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-8.33718895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 -0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 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0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.507368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964508 7.976744 6.695599 2 9 0 -1.994331 10.815309 2.800163 3 9 0 2.387417 9.359481 -0.035683 4 8 0 1.081002 8.426309 4.480073 5 7 0 1.111733 11.204386 5.090344 6 7 0 2.122924 10.931866 5.939937 7 7 0 2.690478 12.624046 4.552349 8 7 0 -0.489791 7.380860 6.490496 9 7 0 3.765633 4.212211 11.970150 10 6 0 3.042715 11.807971 5.577984 11 6 0 1.467103 12.210250 4.272034 12 6 0 -0.110319 10.433982 5.116344 13 6 0 -0.055216 9.193695 4.184461 14 6 0 -1.352954 8.343003 4.379190 15 6 0 -1.366365 7.119130 3.456263 16 6 0 -1.476129 7.894307 5.808614 17 6 0 -2.183979 7.277364 8.050630 18 6 0 -0.864732 7.031734 7.769227 19 6 0 2.980451 4.692256 11.259923 20 6 0 0.122831 6.437038 8.679357 21 6 0 -0.115443 6.360028 10.059231 22 6 0 0.815425 5.786358 10.908627 23 6 0 2.015162 5.281940 10.387161 24 6 0 2.268692 5.360046 9.011467 25 6 0 1.328031 5.933080 8.170806 26 6 0 0.069221 9.646552 2.735064 27 6 0 1.185616 9.289118 1.978588 28 6 0 1.300289 9.719477 0.666059 29 6 0 0.336639 10.505351 0.054528 30 6 0 -0.781846 10.868902 0.796896 31 6 0 -0.894630 10.438578 2.108513 32 1 0 4.000360 11.862993 6.078394 33 1 0 0.811899 12.606915 3.508965 34 1 0 0.897428 7.979334 5.329612 35 1 0 -2.211487 8.977568 4.142637 36 1 0 -2.733972 7.070034 8.957434 37 1 0 -1.029357 6.766603 10.479620 38 1 0 0.623667 5.733759 11.974861 39 1 0 3.197073 4.969455 8.608671 40 1 0 1.518883 5.987224 7.104876 41 1 0 1.958407 8.674975 2.423755 42 1 0 0.460275 10.822958 -0.974653 43 1 0 -1.568521 11.481845 0.371003 44 1 0 -0.941620 11.084365 4.839489 45 1 0 -0.251109 10.109716 6.148894 46 1 0 -0.485606 6.498876 3.638246 47 1 0 -2.260941 6.517518 3.635839 48 1 0 -1.365858 7.427498 2.407930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916617 0.000000 3 F 8.710064 5.418596 0.000000 4 O 4.634308 4.241120 4.792660 0.000000 5 N 5.441531 3.878653 5.595283 2.844483 0.000000 6 N 5.931756 5.179147 6.184690 3.081333 1.348549 7 N 7.626913 5.318752 5.639084 4.496290 2.190276 8 N 2.553697 5.260954 7.401640 2.757200 4.375460 9 N 9.342772 12.683326 13.135216 9.003728 10.161960 10 C 7.212079 5.837252 6.159365 4.060710 2.081057 11 C 6.590555 4.011707 5.246932 3.809273 1.344500 12 C 4.083927 3.009919 5.825515 2.419677 1.444856 13 C 4.031224 2.882028 4.878889 1.402590 2.495049 14 C 2.845523 3.002831 5.874923 2.437470 3.842907 15 C 3.712527 3.806120 5.594975 2.957450 5.049803 16 C 1.734592 4.225112 7.157481 2.930352 4.262577 17 C 1.713029 6.334070 9.519524 4.972832 5.920010 18 C 2.540625 6.346892 8.769921 4.068078 5.337964 19 C 8.183120 11.567531 12.236233 7.969782 9.163168 20 C 3.979654 7.629978 9.466835 4.744394 6.048682 21 C 4.695206 8.722031 10.824432 6.068607 7.047241 22 C 6.069208 9.946470 11.619651 6.954579 7.955831 23 C 6.759194 10.210620 11.198241 6.756730 7.996738 24 C 6.292593 9.301266 9.892447 5.598759 7.132325 25 C 4.977819 7.982360 8.955947 4.460799 6.109231 26 C 5.260951 2.372442 3.624015 2.357488 3.010153 27 C 6.418415 3.621644 2.346607 2.648172 3.654686 28 C 7.588213 4.075509 1.343088 4.033247 4.670632 29 C 7.835512 3.614970 2.350925 4.945901 5.142845 30 C 6.922665 2.342237 3.607737 4.796067 4.704454 31 C 5.602355 1.352645 4.066185 3.684650 3.674679 32 H 7.999578 6.912363 6.800816 4.784148 3.123167 33 H 6.771585 3.403995 5.058915 4.300341 2.134888 34 H 4.096398 4.775264 5.736834 0.977344 3.241008 35 H 2.843642 2.286196 6.225283 3.355329 4.111041 36 H 2.447686 7.244732 10.599357 6.036578 6.843734 37 H 4.419057 8.734831 11.356451 6.572884 7.302225 38 H 6.765840 10.809772 12.669248 7.976893 8.806960 39 H 7.118195 9.739787 9.728963 5.785578 7.456650 40 H 4.922041 7.360954 7.944436 3.609774 5.607396 41 H 6.555247 4.510749 2.588713 2.249471 3.771667 42 H 8.869208 4.502709 2.595632 5.990265 6.111798 43 H 7.364444 2.554683 4.507690 5.765478 5.434421 44 H 4.146629 2.310723 6.150205 3.359381 2.072099 45 H 3.494423 3.840662 6.765624 2.719069 2.043567 46 H 4.204338 4.648681 5.471296 2.622582 5.177056 47 H 3.462149 4.386393 6.569937 3.940153 5.954599 48 H 4.608846 3.467866 4.877589 3.358352 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442863 6.431292 0.000000 9 N 9.176912 11.266707 7.627292 0.000000 10 C 1.320828 1.357194 5.736775 9.953791 0.000000 11 C 2.201424 1.321533 5.663392 11.336351 2.085638 12 C 2.431783 3.599852 3.369546 10.035342 3.470242 13 C 3.293513 4.409250 2.965303 10.001551 4.286435 14 C 4.606503 5.891236 2.475556 10.044204 5.724074 15 C 5.734172 6.925567 3.169141 10.357309 6.776941 16 C 4.711390 6.427227 1.304398 8.888106 5.982467 17 C 6.029911 8.036499 2.305430 7.756009 7.345660 18 C 5.242463 7.366259 1.377543 6.858406 6.548445 19 C 8.244412 10.391771 6.482176 1.162487 9.106135 20 C 5.631010 7.867914 2.461142 5.389729 6.855010 21 C 6.548326 8.799821 3.730698 4.829852 7.728882 22 C 7.271429 9.522188 4.875029 3.508347 8.344843 23 C 7.191041 9.402531 5.085691 2.591201 8.171483 24 C 6.364017 8.533893 4.248319 3.508869 7.345996 25 C 5.531410 7.727776 2.867750 4.830973 6.646594 26 C 4.017579 4.363368 4.421439 11.335005 4.647106 27 C 4.389699 4.473321 5.177427 11.500556 4.769601 28 C 5.473610 5.047019 6.526682 12.813679 5.614701 29 C 6.165287 5.500892 7.201882 13.904806 6.287148 30 C 5.906990 5.407494 6.683473 13.777979 6.194185 31 C 4.901916 4.858148 5.358667 12.559362 5.423574 32 H 2.100222 2.150303 6.357735 9.659314 1.081906 33 H 3.230202 2.148954 6.155938 12.279546 3.145742 34 H 3.254501 5.039098 1.905308 8.155645 4.395726 35 H 5.082980 6.123229 3.320565 10.940957 6.138245 36 H 6.899889 8.926168 3.349440 7.712877 8.199929 37 H 6.920622 9.125752 4.072046 5.633695 8.125466 38 H 8.104838 10.336413 5.833609 3.490999 9.147015 39 H 6.620142 8.677738 4.888201 3.492309 7.481590 40 H 5.115802 7.206624 2.520805 5.645303 6.207621 41 H 4.181406 4.545547 4.920039 10.691865 4.576084 42 H 7.112512 6.226193 8.275211 14.906216 7.111702 43 H 6.703900 6.076788 7.445128 14.691528 6.962939 44 H 3.259705 3.955402 4.079941 10.964992 4.116298 45 H 2.521036 4.186137 2.760492 9.208789 3.749571 46 H 5.635034 6.959943 2.985506 9.629252 6.663192 47 H 6.634275 7.914937 3.468631 10.540150 7.738837 48 H 6.076781 6.932280 4.175765 11.318406 6.976626 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380049 1.552339 0.000000 14 C 4.787464 2.541600 1.563880 0.000000 15 C 5.883327 3.914303 2.559923 1.532918 0.000000 16 C 5.445279 2.965573 2.518983 1.503247 2.479214 17 C 7.207049 4.782712 4.811572 3.912245 4.669234 18 C 6.669696 4.379751 4.263795 3.667443 4.342918 19 C 10.375020 8.959008 8.918542 8.913520 9.256438 20 C 7.386579 5.359569 5.275884 4.929714 5.473908 21 C 8.379809 6.405408 6.522746 6.142189 6.763152 22 C 9.259343 7.483846 7.588305 7.339744 7.878719 23 C 9.257247 7.670900 7.619828 7.537243 7.927632 24 C 8.368396 6.824697 6.587670 6.593355 6.867919 25 C 7.390713 5.626429 5.332535 5.231803 5.558184 26 C 3.299833 2.514513 1.523586 2.534754 2.994812 27 C 3.724533 3.582691 2.532715 3.619719 3.661281 28 C 4.385754 4.722857 3.806967 4.766732 4.653825 29 C 4.687428 5.082012 4.350900 5.121833 5.092987 30 C 4.351273 4.392920 3.848364 4.420313 4.634079 31 C 3.660250 3.108411 2.562013 3.123696 3.613544 32 H 3.130640 4.457050 5.211509 6.628393 7.627683 33 H 1.081162 2.855835 3.585841 4.860538 5.904523 34 H 4.398142 2.662017 1.921868 2.469773 3.061724 35 H 4.898879 2.735719 2.167479 1.093485 2.153864 36 H 8.125505 5.740529 5.870856 4.948533 5.668831 37 H 8.625528 6.561938 6.816800 6.309120 7.040270 38 H 10.099003 8.346861 8.551163 8.270998 8.856975 39 H 8.615586 7.279852 6.927858 7.069093 7.210643 40 H 6.837670 5.136362 4.613900 4.607223 4.787301 41 H 4.019413 3.824104 2.724671 3.859928 3.813245 42 H 5.519603 6.130019 5.434767 6.172651 6.057060 43 H 4.996363 5.073720 4.697679 5.095524 5.347240 44 H 2.718744 1.091196 2.188472 2.810007 4.220997 45 H 3.299560 1.091388 2.176342 2.732616 4.175843 46 H 6.069148 4.220270 2.783099 2.168432 1.092507 47 H 6.834491 4.706991 3.511144 2.170117 1.092910 48 H 5.863043 4.236842 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227520 1.371107 0.000000 19 C 7.735051 6.607093 5.695924 0.000000 20 C 3.594645 2.534328 1.468769 4.227242 0.000000 21 C 4.719452 3.025694 2.501348 3.715869 1.402411 22 C 5.975349 4.403143 3.772230 2.451083 2.423368 23 C 6.322710 5.203256 4.267218 1.428714 2.798528 24 C 5.541157 4.942225 3.762452 2.451143 2.423825 25 C 4.158086 3.762413 2.485260 3.716555 1.401822 26 C 3.860723 6.240610 5.749117 10.280736 6.755626 27 C 4.868212 7.229870 6.544556 10.511696 7.359632 28 C 6.122550 8.522672 7.897233 11.845921 8.739209 29 C 6.573673 8.983934 8.545519 12.897391 9.538583 30 C 5.869205 8.214730 7.958903 12.719307 9.088073 31 C 4.527936 6.853062 6.606903 11.479755 7.760383 32 H 6.768691 7.947563 7.061806 8.905500 7.158298 33 H 5.721200 7.616175 7.214123 11.288126 8.079304 34 H 2.422901 4.170345 3.155135 7.093127 3.768219 35 H 2.118887 4.261908 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603780 2.939275 37 H 4.825932 2.737521 2.728301 4.581522 2.162660 38 H 6.862924 5.066082 4.646227 2.674003 3.406726 39 H 6.183356 5.881630 4.632054 2.674491 3.407310 40 H 3.779862 4.033621 2.685886 4.591028 2.151809 41 H 4.884951 7.125616 6.264538 9.745998 6.892769 42 H 7.638022 10.050824 9.622083 13.914799 10.608962 43 H 6.515104 8.776852 8.662132 13.614707 9.866079 44 H 3.376592 5.133045 5.001310 9.872369 6.121707 45 H 2.554311 3.921073 3.532137 8.118773 4.475672 46 H 2.763849 4.791623 4.182426 8.565477 5.078073 47 H 2.689317 4.480365 4.393030 9.430293 5.579061 48 H 3.434345 5.703677 5.399192 10.233755 6.521350 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789600 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029867 9.070008 9.021702 7.912334 6.702371 27 C 8.693050 9.599582 9.351456 8.128471 7.044632 28 C 10.075807 10.982474 10.709930 9.465108 8.405879 29 C 10.838919 11.845235 11.698921 10.508746 9.368163 30 C 10.323028 11.429376 11.445986 10.350481 9.120772 31 C 8.969706 10.099973 10.178105 9.135035 7.873445 32 H 7.941632 8.390498 8.112752 7.340975 6.832526 33 H 9.098876 10.063549 10.119915 9.215036 8.157158 34 H 5.100721 5.995104 5.839869 4.721979 3.527741 35 H 6.800808 8.069983 8.397399 7.540820 6.166299 36 H 2.928269 4.248905 5.272160 5.287118 4.290841 37 H 1.085020 2.132638 3.388490 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873847 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243805 9.035683 8.656312 7.381258 6.398746 42 H 11.916199 12.911461 12.736223 11.525466 10.406889 43 H 11.054692 12.213243 12.312800 11.263137 10.000787 44 H 7.088557 8.245637 8.554962 7.776846 6.541004 45 H 5.419345 6.517974 6.812218 6.091230 4.901643 46 H 6.433145 7.420162 7.299495 6.144476 4.914622 47 H 6.774063 7.930452 8.086536 7.124232 5.812763 48 H 7.825947 8.928224 8.927645 7.816074 6.534605 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386035 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616433 5.599645 6.417041 7.180041 7.193881 33 H 3.148689 3.672805 4.081414 4.071311 3.593888 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053683 4.100611 36 H 7.294809 8.306130 9.593838 10.024559 9.210678 37 H 8.335415 9.139844 10.509648 11.159154 10.518806 38 H 10.049439 10.624587 12.009695 12.843084 12.381118 39 H 8.133754 8.164769 9.446988 10.583080 10.566887 40 H 5.881110 6.106751 7.445527 8.456866 8.301491 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741845 3.991591 4.930172 4.986487 4.051483 45 H 3.459966 4.486536 5.711445 6.135410 5.431568 46 H 3.321361 3.651424 4.732398 5.437919 5.220935 47 H 4.003987 4.723030 5.635113 5.956176 5.402025 48 H 2.662831 3.187473 3.923726 4.232041 3.844446 31 32 33 34 35 31 C 0.000000 32 H 6.461411 0.000000 33 H 3.094381 4.161931 0.000000 34 H 4.431121 5.027093 4.973588 0.000000 35 H 2.829546 7.117575 4.765980 3.474296 0.000000 36 H 7.850987 8.752860 8.539091 5.212964 5.205184 37 H 9.142046 8.404882 9.278443 5.630791 6.814921 38 H 11.035642 9.150841 10.906287 7.019750 8.938911 39 H 9.428966 7.387046 9.488248 5.009986 8.078548 40 H 7.113596 6.460345 7.566420 2.739757 5.624293 41 H 3.368901 5.262073 4.237017 3.170741 4.520414 42 H 3.389606 7.959858 4.838283 6.929723 6.060565 43 H 2.135761 7.983234 4.096217 6.552580 4.572750 44 H 2.806685 5.154058 2.676431 3.641914 2.556709 45 H 4.104503 4.599341 3.786187 2.555169 3.024882 46 H 4.246014 7.406211 6.245669 2.639178 3.062187 47 H 4.424279 8.587437 6.821965 3.870539 2.512197 48 H 3.062403 7.870338 5.725493 3.736739 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305392 0.000000 38 H 4.707891 2.456624 0.000000 39 H 6.301695 4.959123 4.305556 0.000000 40 H 4.763531 4.299983 4.958065 2.472564 0.000000 41 H 8.202635 8.801453 10.082455 7.315624 5.415725 42 H 11.087561 12.242279 13.914617 11.558272 9.475430 43 H 9.723639 11.167290 13.133763 11.531751 9.223230 44 H 6.023691 7.103651 9.054980 8.290214 6.096467 45 H 4.826197 5.526054 7.338674 6.660536 4.587125 46 H 5.803029 6.868169 8.444824 6.372313 4.036990 47 H 5.371071 6.958174 8.858585 7.544234 5.157761 48 H 6.700413 8.105690 9.917315 8.081553 5.697142 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477844 5.986476 4.529720 0.000000 45 H 4.562576 7.194422 6.082955 1.772368 0.000000 46 H 3.490501 6.393060 6.056201 4.762105 4.404147 47 H 4.891490 6.870115 5.981902 4.903619 4.822734 48 H 3.550660 5.128916 4.541792 4.411931 4.736219 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303220 0.0724278 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9565086985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000038 -0.000012 0.000019 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2089. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2089. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000632 0.000000195 2 9 0.000000247 0.000001107 0.000000673 3 9 -0.000000394 0.000000490 -0.000000034 4 8 -0.000000170 0.000000010 -0.000000210 5 7 0.000000677 -0.000000015 0.000000081 6 7 0.000000877 -0.000000646 0.000000641 7 7 0.000000600 -0.000000592 0.000000446 8 7 -0.000000288 0.000000066 -0.000000139 9 7 -0.000000458 -0.000002054 -0.000001146 10 6 0.000000863 -0.000000758 0.000000199 11 6 0.000001045 0.000000295 0.000000576 12 6 0.000000357 -0.000000020 0.000000399 13 6 0.000000113 0.000000256 0.000000181 14 6 -0.000000147 0.000000654 0.000000169 15 6 -0.000000528 0.000000750 -0.000000091 16 6 0.000000032 0.000000441 -0.000000045 17 6 -0.000000015 0.000000201 0.000000030 18 6 -0.000000192 -0.000000196 0.000000024 19 6 -0.000000319 -0.000001812 -0.000000895 20 6 -0.000000226 -0.000000518 -0.000000267 21 6 -0.000000077 -0.000000698 -0.000000438 22 6 -0.000000125 -0.000001082 -0.000000580 23 6 -0.000000413 -0.000001279 -0.000000733 24 6 -0.000000486 -0.000001150 -0.000000852 25 6 -0.000000387 -0.000000784 -0.000000541 26 6 0.000000025 0.000000571 0.000000286 27 6 -0.000000126 0.000000424 -0.000000010 28 6 -0.000000165 0.000000589 0.000000147 29 6 -0.000000055 0.000000994 0.000000378 30 6 0.000000169 0.000001138 0.000000440 31 6 0.000000183 0.000000920 0.000000474 32 1 0.000000895 -0.000001075 0.000000221 33 1 0.000000873 0.000000172 0.000000777 34 1 -0.000000208 -0.000000093 -0.000000128 35 1 -0.000000030 0.000000897 0.000000351 36 1 0.000000035 0.000000149 0.000000064 37 1 0.000000077 -0.000000510 -0.000000185 38 1 -0.000000028 -0.000001229 -0.000000527 39 1 -0.000000600 -0.000001350 -0.000000933 40 1 -0.000000522 -0.000000629 -0.000000608 41 1 -0.000000261 0.000000134 -0.000000143 42 1 -0.000000065 0.000001126 0.000000420 43 1 0.000000236 0.000001411 0.000000743 44 1 0.000000609 0.000000465 0.000000543 45 1 0.000000479 0.000000044 0.000000436 46 1 -0.000000730 0.000000546 -0.000000291 47 1 -0.000000724 0.000001001 -0.000000092 48 1 -0.000000598 0.000001007 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000609 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 0.000000071 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 5.00D-12 DEPred=-3.51D-11 R=-1.43D-01 Trust test=-1.43D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.00536581D-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= 1.87791264D-03 Quartic linear search produced a step of -0.53854. Iteration 1 RMS(Cart)= 0.00002392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 -0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 0.00000 2.73038 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 -0.00000 0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 -0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 -0.00000 0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 -0.00000 0.00000 -0.00000 2.19678 R16 2.04451 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0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 -0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 0.00000 2.64758 R40 2.61843 -0.00000 -0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 -0.00000 0.00000 2.63639 R44 2.63810 0.00000 -0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 -0.00000 0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 -0.00000 0.00000 -0.00000 1.56491 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.160897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976746 6.695598 2 9 0 -1.994331 10.815303 2.800162 3 9 0 2.387428 9.359494 -0.035677 4 8 0 1.081006 8.426308 4.480074 5 7 0 1.111725 11.204391 5.090343 6 7 0 2.122926 10.931870 5.939924 7 7 0 2.690451 12.624072 4.552350 8 7 0 -0.489789 7.380854 6.490493 9 7 0 3.765624 4.212194 11.970150 10 6 0 3.042706 11.807988 5.577972 11 6 0 1.467078 12.210269 4.272043 12 6 0 -0.110321 10.433977 5.116347 13 6 0 -0.055213 9.193692 4.184461 14 6 0 -1.352950 8.342996 4.379188 15 6 0 -1.366355 7.119123 3.456261 16 6 0 -1.476126 7.894302 5.808611 17 6 0 -2.183975 7.277368 8.050631 18 6 0 -0.864730 7.031733 7.769227 19 6 0 2.980444 4.692243 11.259923 20 6 0 0.122832 6.437035 8.679357 21 6 0 -0.115425 6.360063 10.059236 22 6 0 0.815440 5.786390 10.908632 23 6 0 2.015158 5.281931 10.387161 24 6 0 2.268671 5.360000 9.011461 25 6 0 1.328013 5.933037 8.170801 26 6 0 0.069226 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300298 9.719485 0.666063 29 6 0 0.336646 10.505357 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894627 10.438576 2.108513 32 1 0 4.000355 11.863013 6.078373 33 1 0 0.811862 12.606937 3.508985 34 1 0 0.897432 7.979331 5.329612 35 1 0 -2.211484 8.977559 4.142633 36 1 0 -2.733967 7.070041 8.957436 37 1 0 -1.029323 6.766672 10.479628 38 1 0 0.623697 5.733821 11.974870 39 1 0 3.197037 4.969376 8.608662 40 1 0 1.518851 5.987154 7.104867 41 1 0 1.958416 8.674983 2.423759 42 1 0 0.460283 10.822965 -0.974649 43 1 0 -1.568519 11.481843 0.371004 44 1 0 -0.941627 11.084355 4.839494 45 1 0 -0.251106 10.109710 6.148896 46 1 0 -0.485595 6.498871 3.638247 47 1 0 -2.260931 6.517510 3.635834 48 1 0 -1.365845 7.427491 2.407927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634307 4.241120 4.792660 0.000000 5 N 5.441523 3.878647 5.595279 2.844489 0.000000 6 N 5.931757 5.179141 6.184669 3.081331 1.348549 7 N 7.626904 5.318740 5.639086 4.496305 2.190275 8 N 2.553697 5.260954 7.401642 2.757201 4.375466 9 N 9.342770 12.683328 13.135220 9.003731 10.161975 10 C 7.212078 5.837242 6.159348 4.060715 2.081057 11 C 6.590542 4.011698 5.246943 3.809290 1.344500 12 C 4.083917 3.009920 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712533 3.806121 5.594978 2.957449 5.049804 16 C 1.734592 4.225110 7.157482 2.930352 4.262578 17 C 1.713029 6.334064 9.519525 4.972830 5.920005 18 C 2.540625 6.346889 8.769922 4.068077 5.337965 19 C 8.183119 11.567533 12.236237 7.969784 9.163182 20 C 3.979654 7.629976 9.466836 4.744395 6.048687 21 C 4.695207 8.722018 10.824423 6.068596 7.047219 22 C 6.069208 9.946460 11.619644 6.954570 7.955816 23 C 6.759193 10.210620 11.198244 6.756732 7.996750 24 C 6.292591 9.301277 9.892461 5.598774 7.132363 25 C 4.977817 7.982371 8.955962 4.460815 6.109269 26 C 5.260949 2.372442 3.624015 2.357488 3.010149 27 C 6.418414 3.621645 2.346607 2.648172 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670627 29 C 7.835510 3.614970 2.350925 4.945901 5.142839 30 C 6.922662 2.342237 3.607737 4.796067 4.704447 31 C 5.602351 1.352646 4.066185 3.684650 3.674674 32 H 7.999580 6.912353 6.800790 4.784151 3.123167 33 H 6.771566 3.403984 5.058945 4.300362 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241015 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599358 6.036576 6.843728 37 H 4.419059 8.734806 11.356432 6.572862 7.302179 38 H 6.765841 10.809755 12.669235 7.976878 8.806931 39 H 7.118193 9.739806 9.728988 5.785603 7.456708 40 H 4.922037 7.360975 7.944462 3.609809 5.607461 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111791 43 H 7.364440 2.554682 4.507690 5.765478 5.434413 44 H 4.146611 2.310725 6.150207 3.359381 2.072098 45 H 3.494416 3.840666 6.765622 2.719068 2.043568 46 H 4.204343 4.648683 5.471302 2.622580 5.177059 47 H 3.462158 4.386394 6.569941 3.940152 5.954600 48 H 4.608851 3.467868 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442873 6.431303 0.000000 9 N 9.176934 11.266740 7.627291 0.000000 10 C 1.320828 1.357194 5.736788 9.953825 0.000000 11 C 2.201424 1.321532 5.663400 11.336373 2.085638 12 C 2.431783 3.599852 3.369546 10.035345 3.470243 13 C 3.293509 4.409254 2.965303 10.001553 4.286434 14 C 4.606504 5.891238 2.475556 10.044204 5.724076 15 C 5.734170 6.925572 3.169139 10.357304 6.776941 16 C 4.711395 6.427230 1.304397 8.888105 5.982472 17 C 6.029915 8.036495 2.305430 7.756007 7.345663 18 C 5.242472 7.366265 1.377543 6.858406 6.548455 19 C 8.244433 10.391802 6.482176 1.162487 9.106167 20 C 5.631022 7.867927 2.461142 5.389728 6.855027 21 C 6.548310 8.799803 3.730694 4.829853 7.728868 22 C 7.271420 9.522178 4.875027 3.508347 8.344836 23 C 7.191060 9.402557 5.085691 2.591201 8.171510 24 C 6.364065 8.533951 4.248321 3.508869 7.346056 25 C 5.531458 7.727831 2.867753 4.830973 6.646652 26 C 4.017567 4.363367 4.421439 11.335007 4.647097 27 C 4.389682 4.473324 5.177428 11.500559 4.769589 28 C 5.473592 5.047018 6.526684 12.813683 5.614685 29 C 6.165270 5.500884 7.201883 13.904810 6.287130 30 C 5.906976 5.407483 6.683473 13.777982 6.194169 31 C 4.901905 4.858140 5.358667 12.559364 5.423562 32 H 2.100222 2.150303 6.357750 9.659356 1.081906 33 H 3.230202 2.148954 6.155943 12.279565 3.145742 34 H 3.254505 5.039114 1.905309 8.155648 4.395736 35 H 5.082982 6.123226 3.320565 10.940957 6.138244 36 H 6.899893 8.926162 3.349440 7.712873 8.199932 37 H 6.920582 9.125704 4.072040 5.633696 8.125424 38 H 8.104812 10.336384 5.833606 3.490999 9.146990 39 H 6.620212 8.677826 4.888205 3.492308 7.481678 40 H 5.115879 7.206710 2.520811 5.645303 6.207709 41 H 4.181390 4.545557 4.920041 10.691869 4.576076 42 H 7.112494 6.226184 8.275211 14.906220 7.111682 43 H 6.703888 6.076773 7.445128 14.691530 6.962922 44 H 3.259707 3.955398 4.079937 10.964993 4.116298 45 H 2.521041 4.186136 2.760491 9.208789 3.749574 46 H 5.635032 6.959953 2.985502 9.629245 6.663195 47 H 6.634276 7.914941 3.468629 10.540145 7.738839 48 H 6.076775 6.932282 4.175763 11.318401 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380056 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883333 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518983 1.503247 2.479215 17 C 7.207040 4.782703 4.811569 3.912245 4.669238 18 C 6.669697 4.379746 4.263793 3.667443 4.342919 19 C 10.375041 8.959011 8.918544 8.913519 9.256434 20 C 7.386585 5.359566 5.275883 4.929714 5.473907 21 C 8.379786 6.405384 6.522733 6.142185 6.763156 22 C 9.259329 7.483827 7.588295 7.339741 7.878721 23 C 9.257264 7.670901 7.619829 7.537242 7.927628 24 C 8.368443 6.824717 6.587683 6.593358 6.867910 25 C 7.390757 5.626451 5.332550 5.231806 5.558175 26 C 3.299839 2.514513 1.523586 2.534754 2.994814 27 C 3.724544 3.582691 2.532715 3.619720 3.661284 28 C 4.385763 4.722856 3.806967 4.766732 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351269 4.392920 3.848364 4.420313 4.634082 31 C 3.660247 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211507 6.628395 7.627682 33 H 1.081162 2.855834 3.585851 4.860541 5.904533 34 H 4.398157 2.662017 1.921868 2.469773 3.061721 35 H 4.898875 2.735719 2.167480 1.093485 2.153864 36 H 8.125493 5.740519 5.870853 4.948534 5.668836 37 H 8.625478 6.561895 6.816776 6.309112 7.040277 38 H 10.098971 8.346832 8.551146 8.270993 8.856979 39 H 8.615657 7.279886 6.927880 7.069098 7.210631 40 H 6.837743 5.136405 4.613928 4.607229 4.787285 41 H 4.019430 3.824103 2.724671 3.859930 3.813248 42 H 5.519604 6.130019 5.434767 6.172652 6.057063 43 H 4.996354 5.073721 4.697679 5.095524 5.347243 44 H 2.718739 1.091196 2.188471 2.810003 4.220994 45 H 3.299558 1.091388 2.176343 2.732618 4.175844 46 H 6.069160 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511145 2.170117 1.092910 48 H 5.863049 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240608 5.749116 10.280738 6.755626 27 C 4.868212 7.229870 6.544557 10.511699 7.359633 28 C 6.122551 8.522672 7.897233 11.845925 8.739210 29 C 6.573673 8.983932 8.545518 12.897393 9.538583 30 C 5.869204 8.214728 7.958902 12.719309 9.088072 31 C 4.527935 6.853059 6.606901 11.479757 7.760382 32 H 6.768699 7.947571 7.061820 8.905539 7.158320 33 H 5.721198 7.616160 7.214120 11.288143 8.079307 34 H 2.422901 4.170344 3.155135 7.093129 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603777 2.939273 37 H 4.825927 2.737527 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674003 3.406726 39 H 6.183358 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033615 2.685885 4.591028 2.151809 41 H 4.884953 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050823 9.622082 13.914802 10.608963 43 H 6.515103 8.776849 8.662130 13.614709 9.866078 44 H 3.376584 5.133029 5.001299 9.872369 6.121700 45 H 2.554310 3.921063 3.532130 8.118772 4.475667 46 H 2.763849 4.791627 4.182425 8.565471 5.078071 47 H 2.689319 4.480372 4.393033 9.430289 5.579061 48 H 3.434345 5.703681 5.399192 10.233750 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029855 9.069999 9.021704 7.912347 6.702384 27 C 8.693039 9.599573 9.351458 8.128485 7.044647 28 C 10.075797 10.982465 10.709933 9.465122 8.405893 29 C 10.838908 11.845226 11.698923 10.508759 9.368177 30 C 10.323016 11.429367 11.445987 10.350493 9.120784 31 C 8.969693 10.099963 10.178106 9.135047 7.873457 32 H 7.941623 8.390497 8.112787 7.341044 6.832590 33 H 9.098850 10.063531 10.119928 9.215077 8.157198 34 H 5.100711 5.995096 5.839870 4.721992 3.527757 35 H 6.800804 8.069980 8.397398 7.540823 6.166302 36 H 2.928275 4.248908 5.272157 5.287111 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243796 9.035675 8.656315 7.381273 6.398762 42 H 11.916188 12.911452 12.736225 11.525479 10.406902 43 H 11.054680 12.213233 12.312801 11.263148 10.000799 44 H 7.088529 8.245615 8.554959 7.776862 6.541021 45 H 5.419318 6.517952 6.812216 6.091248 4.901664 46 H 6.433148 7.420163 7.299490 6.144465 4.914609 47 H 6.774073 7.930459 8.086532 7.124218 5.812748 48 H 7.825948 8.928224 8.927641 7.816066 6.534598 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616421 5.599628 6.417018 7.180018 7.193862 33 H 3.148705 3.672831 4.081441 4.071329 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294806 8.306130 9.593838 10.024558 9.210675 37 H 8.335392 9.139823 10.509628 11.159133 10.518783 38 H 10.049423 10.624572 12.009681 12.843069 12.381102 39 H 8.133776 8.164793 9.447012 10.583103 10.566908 40 H 5.881137 6.106779 7.445553 8.456890 8.301514 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321364 3.651430 4.732404 5.437925 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402026 48 H 2.662833 3.187474 3.923728 4.232045 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461397 0.000000 33 H 3.094385 4.161930 0.000000 34 H 4.431121 5.027102 4.973604 0.000000 35 H 2.829545 7.117576 4.765975 3.474297 0.000000 36 H 7.850984 8.752867 8.539072 5.212963 5.205184 37 H 9.142022 8.404843 9.278390 5.630772 6.814912 38 H 11.035625 9.150820 10.906253 7.019737 8.938905 39 H 9.428987 7.387145 9.488314 5.010008 8.078554 40 H 7.113619 6.460439 7.566488 2.739793 5.624300 41 H 3.368901 5.262058 4.237047 3.170741 4.520414 42 H 3.389606 7.959832 4.838299 6.929723 6.060564 43 H 2.135761 7.983214 4.096215 6.552580 4.572749 44 H 2.806687 5.154058 2.676422 3.641913 2.556706 45 H 4.104505 4.599344 3.786182 2.555167 3.024887 46 H 4.246018 7.406213 6.245685 2.639175 3.062187 47 H 4.424280 8.587439 6.821970 3.870538 2.512196 48 H 3.062405 7.870332 5.725504 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305409 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301686 4.959123 4.305556 0.000000 40 H 4.763520 4.299983 4.958065 2.472565 0.000000 41 H 8.202636 8.801434 10.082442 7.315649 5.415756 42 H 11.087560 12.242259 13.914602 11.558295 9.475453 43 H 9.723636 11.167267 13.133746 11.531772 9.223252 44 H 6.023675 7.103604 9.054947 8.290244 6.096502 45 H 4.826187 5.526007 7.338641 6.660568 4.587166 46 H 5.803033 6.868177 8.444828 6.372296 4.036969 47 H 5.371080 6.958193 8.858598 7.544213 5.157734 48 H 6.700417 8.105694 9.917318 8.081542 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762103 4.404146 47 H 4.891493 6.870117 5.981903 4.903615 4.822735 48 H 3.550661 5.128919 4.541796 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562748735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000015 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000021 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3105. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3455 3380. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 0.000000632 0.000000233 2 9 0.000000310 0.000001087 0.000000657 3 9 -0.000000347 0.000000466 -0.000000061 4 8 -0.000000119 -0.000000018 -0.000000097 5 7 0.000000609 -0.000000103 0.000000349 6 7 0.000000744 -0.000000584 0.000000335 7 7 0.000000901 -0.000000497 0.000000520 8 7 -0.000000212 0.000000028 -0.000000125 9 7 -0.000000479 -0.000002043 -0.000001164 10 6 0.000000868 -0.000000681 0.000000278 11 6 0.000000908 -0.000000007 0.000000527 12 6 0.000000408 0.000000136 0.000000389 13 6 0.000000036 0.000000319 0.000000149 14 6 -0.000000157 0.000000645 0.000000148 15 6 -0.000000568 0.000000800 -0.000000078 16 6 -0.000000095 0.000000395 0.000000067 17 6 -0.000000050 0.000000181 0.000000037 18 6 -0.000000129 -0.000000119 -0.000000128 19 6 -0.000000214 -0.000001848 -0.000000802 20 6 -0.000000212 -0.000000530 -0.000000340 21 6 -0.000000103 -0.000000707 -0.000000394 22 6 -0.000000263 -0.000001058 -0.000000517 23 6 -0.000000386 -0.000001296 -0.000000800 24 6 -0.000000442 -0.000001132 -0.000000900 25 6 -0.000000432 -0.000000721 -0.000000581 26 6 0.000000010 0.000000567 0.000000235 27 6 -0.000000159 0.000000412 0.000000048 28 6 -0.000000187 0.000000618 0.000000127 29 6 -0.000000043 0.000000979 0.000000359 30 6 0.000000130 0.000001133 0.000000532 31 6 0.000000162 0.000000921 0.000000474 32 1 0.000000913 -0.000001067 0.000000226 33 1 0.000000856 0.000000216 0.000000705 34 1 -0.000000154 -0.000000120 -0.000000156 35 1 -0.000000019 0.000000896 0.000000345 36 1 -0.000000012 0.000000163 0.000000051 37 1 0.000000078 -0.000000558 -0.000000177 38 1 -0.000000040 -0.000001257 -0.000000509 39 1 -0.000000573 -0.000001328 -0.000000935 40 1 -0.000000486 -0.000000612 -0.000000572 41 1 -0.000000271 0.000000130 -0.000000141 42 1 -0.000000067 0.000001133 0.000000405 43 1 0.000000241 0.000001414 0.000000732 44 1 0.000000602 0.000000452 0.000000592 45 1 0.000000485 0.000000024 0.000000361 46 1 -0.000000712 0.000000543 -0.000000283 47 1 -0.000000705 0.000001003 -0.000000097 48 1 -0.000000597 0.000000993 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000021 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -2.50D-11 DEPred=-3.16D-11 R= 7.91D-01 Trust test= 7.91D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.21519782D-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= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 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R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 -0.00000 0.00000 0.00000 0.00000 1.85590 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 0.00000 0.00000 -0.00000 -0.00000 2.25676 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 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D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11743 0.00000 0.00000 0.00000 0.00000 -3.11743 D88 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D91 0.00627 0.00000 0.00000 0.00000 0.00000 0.00627 D92 -3.13187 0.00000 0.00000 0.00000 0.00000 -3.13187 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D96 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13298 D99 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D100 0.00487 0.00000 0.00000 -0.00000 -0.00000 0.00487 D101 -3.12679 0.00000 0.00000 0.00000 0.00000 -3.12679 D102 0.01503 0.00000 0.00000 0.00000 0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.619140D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976747 6.695598 2 9 0 -1.994331 10.815301 2.800162 3 9 0 2.387430 9.359498 -0.035676 4 8 0 1.081006 8.426308 4.480074 5 7 0 1.111724 11.204391 5.090343 6 7 0 2.122926 10.931871 5.939923 7 7 0 2.690447 12.624075 4.552351 8 7 0 -0.489789 7.380852 6.490493 9 7 0 3.765623 4.212192 11.970150 10 6 0 3.042704 11.807991 5.577971 11 6 0 1.467074 12.210271 4.272044 12 6 0 -0.110322 10.433976 5.116347 13 6 0 -0.055213 9.193691 4.184461 14 6 0 -1.352949 8.342995 4.379187 15 6 0 -1.366354 7.119122 3.456260 16 6 0 -1.476125 7.894301 5.808611 17 6 0 -2.183975 7.277369 8.050631 18 6 0 -0.864730 7.031733 7.769227 19 6 0 2.980444 4.692241 11.259923 20 6 0 0.122832 6.437035 8.679357 21 6 0 -0.115422 6.360070 10.059236 22 6 0 0.815443 5.786397 10.908633 23 6 0 2.015157 5.281930 10.387161 24 6 0 2.268667 5.359991 9.011460 25 6 0 1.328009 5.933030 8.170799 26 6 0 0.069226 9.646552 2.735066 27 6 0 1.185624 9.289125 1.978592 28 6 0 1.300299 9.719487 0.666064 29 6 0 0.336647 10.505358 0.054533 30 6 0 -0.781841 10.868903 0.796897 31 6 0 -0.894627 10.438575 2.108513 32 1 0 4.000354 11.863016 6.078371 33 1 0 0.811857 12.606939 3.508987 34 1 0 0.897433 7.979331 5.329612 35 1 0 -2.211484 8.977557 4.142632 36 1 0 -2.733966 7.070043 8.957436 37 1 0 -1.029317 6.766686 10.479629 38 1 0 0.623702 5.733833 11.974872 39 1 0 3.197030 4.969362 8.608660 40 1 0 1.518845 5.987141 7.104865 41 1 0 1.958417 8.674984 2.423760 42 1 0 0.460285 10.822967 -0.974648 43 1 0 -1.568518 11.481843 0.371004 44 1 0 -0.941629 11.084354 4.839494 45 1 0 -0.251106 10.109708 6.148896 46 1 0 -0.485594 6.498870 3.638246 47 1 0 -2.260930 6.517508 3.635833 48 1 0 -1.365843 7.427490 2.407927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441521 3.878647 5.595278 2.844489 0.000000 6 N 5.931756 5.179141 6.184667 3.081331 1.348549 7 N 7.626901 5.318739 5.639085 4.496307 2.190275 8 N 2.553697 5.260954 7.401642 2.757201 4.375467 9 N 9.342771 12.683328 13.135221 9.003731 10.161977 10 C 7.212077 5.837241 6.159346 4.060716 2.081057 11 C 6.590540 4.011696 5.246944 3.809292 1.344500 12 C 4.083914 3.009920 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712534 3.806121 5.594980 2.957448 5.049804 16 C 1.734592 4.225109 7.157482 2.930352 4.262578 17 C 1.713029 6.334063 9.519526 4.972830 5.920003 18 C 2.540625 6.346889 8.769922 4.068077 5.337964 19 C 8.183119 11.567533 12.236238 7.969785 9.163184 20 C 3.979654 7.629976 9.466837 4.744395 6.048687 21 C 4.695207 8.722015 10.824421 6.068594 7.047215 22 C 6.069208 9.946458 11.619643 6.954569 7.955812 23 C 6.759193 10.210620 11.198244 6.756732 7.996751 24 C 6.292590 9.301279 9.892463 5.598776 7.132369 25 C 4.977817 7.982373 8.955964 4.460818 6.109275 26 C 5.260948 2.372442 3.624015 2.357488 3.010149 27 C 6.418414 3.621645 2.346607 2.648172 3.654682 28 C 7.588212 4.075509 1.343088 4.033246 4.670626 29 C 7.835510 3.614969 2.350925 4.945901 5.142837 30 C 6.922661 2.342237 3.607737 4.796067 4.704446 31 C 5.602350 1.352646 4.066185 3.684650 3.674673 32 H 7.999580 6.912352 6.800787 4.784151 3.123167 33 H 6.771563 3.403982 5.058947 4.300364 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241016 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447688 7.244726 10.599358 6.036576 6.843726 37 H 4.419059 8.734802 11.356429 6.572858 7.302170 38 H 6.765842 10.809752 12.669232 7.976876 8.806924 39 H 7.118192 9.739810 9.728992 5.785607 7.456718 40 H 4.922036 7.360979 7.944467 3.609815 5.607473 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111790 43 H 7.364439 2.554682 4.507690 5.765478 5.434412 44 H 4.146608 2.310725 6.150207 3.359381 2.072098 45 H 3.494414 3.840667 6.765621 2.719067 2.043568 46 H 4.204344 4.648683 5.471304 2.622580 5.177059 47 H 3.462160 4.386393 6.569942 3.940152 5.954600 48 H 4.608852 3.467869 4.877593 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442875 6.431305 0.000000 9 N 9.176937 11.266744 7.627292 0.000000 10 C 1.320828 1.357194 5.736790 9.953829 0.000000 11 C 2.201424 1.321532 5.663401 11.336376 2.085638 12 C 2.431784 3.599852 3.369546 10.035345 3.470243 13 C 3.293509 4.409254 2.965304 10.001553 4.286434 14 C 4.606504 5.891238 2.475556 10.044204 5.724076 15 C 5.734170 6.925573 3.169138 10.357304 6.776942 16 C 4.711396 6.427230 1.304397 8.888105 5.982473 17 C 6.029914 8.036493 2.305430 7.756007 7.345662 18 C 5.242472 7.366265 1.377543 6.858406 6.548456 19 C 8.244436 10.391805 6.482176 1.162487 9.106171 20 C 5.631024 7.867928 2.461142 5.389728 6.855028 21 C 6.548305 8.799798 3.730694 4.829853 7.728863 22 C 7.271416 9.522175 4.875026 3.508347 8.344833 23 C 7.191062 9.402560 5.085691 2.591201 8.171513 24 C 6.364073 8.533960 4.248321 3.508870 7.346065 25 C 5.531466 7.727839 2.867753 4.830974 6.646661 26 C 4.017566 4.363367 4.421440 11.335008 4.647096 27 C 4.389680 4.473324 5.177428 11.500560 4.769588 28 C 5.473589 5.047017 6.526684 12.813683 5.614683 29 C 6.165268 5.500882 7.201883 13.904810 6.287127 30 C 5.906974 5.407481 6.683474 13.777982 6.194167 31 C 4.901904 4.858138 5.358667 12.559365 5.423561 32 H 2.100222 2.150303 6.357752 9.659361 1.081906 33 H 3.230202 2.148954 6.155944 12.279568 3.145742 34 H 3.254506 5.039116 1.905309 8.155648 4.395738 35 H 5.082982 6.123226 3.320565 10.940957 6.138244 36 H 6.899892 8.926159 3.349440 7.712873 8.199930 37 H 6.920573 9.125693 4.072038 5.633697 8.125414 38 H 8.104806 10.336377 5.833605 3.491000 9.146983 39 H 6.620224 8.677840 4.888205 3.492308 7.481693 40 H 5.115893 7.206725 2.520812 5.645304 6.207725 41 H 4.181388 4.545557 4.920042 10.691869 4.576075 42 H 7.112491 6.226182 8.275212 14.906220 7.111679 43 H 6.703886 6.076771 7.445128 14.691531 6.962920 44 H 3.259707 3.955398 4.079936 10.964993 4.116298 45 H 2.521041 4.186136 2.760491 9.208789 3.749574 46 H 5.635032 6.959955 2.985502 9.629245 6.663196 47 H 6.634276 7.914942 3.468629 10.540145 7.738839 48 H 6.076775 6.932283 4.175762 11.318401 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380056 1.552338 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883334 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965569 2.518982 1.503247 2.479215 17 C 7.207038 4.782701 4.811568 3.912245 4.669239 18 C 6.669697 4.379744 4.263792 3.667443 4.342919 19 C 10.375043 8.959011 8.918544 8.913520 9.256433 20 C 7.386586 5.359565 5.275883 4.929714 5.473907 21 C 8.379781 6.405380 6.522731 6.142184 6.763157 22 C 9.259325 7.483823 7.588293 7.339740 7.878722 23 C 9.257266 7.670901 7.619829 7.537242 7.927628 24 C 8.368450 6.824721 6.587685 6.593358 6.867908 25 C 7.390764 5.626455 5.332552 5.231806 5.558173 26 C 3.299839 2.514513 1.523586 2.534754 2.994814 27 C 3.724545 3.582690 2.532715 3.619720 3.661285 28 C 4.385763 4.722856 3.806966 4.766733 4.653830 29 C 4.687430 5.082012 4.350900 5.121834 5.092991 30 C 4.351268 4.392920 3.848364 4.420314 4.634082 31 C 3.660246 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211507 6.628395 7.627683 33 H 1.081162 2.855834 3.585852 4.860541 5.904534 34 H 4.398158 2.662017 1.921868 2.469773 3.061721 35 H 4.898875 2.735719 2.167480 1.093485 2.153864 36 H 8.125490 5.740516 5.870852 4.948534 5.668837 37 H 8.625468 6.561887 6.816771 6.309111 7.040278 38 H 10.098964 8.346826 8.551143 8.270992 8.856980 39 H 8.615669 7.279892 6.927884 7.069099 7.210629 40 H 6.837756 5.136412 4.613934 4.607230 4.787282 41 H 4.019431 3.824103 2.724671 3.859930 3.813249 42 H 5.519603 6.130019 5.434766 6.172652 6.057064 43 H 4.996353 5.073721 4.697679 5.095524 5.347243 44 H 2.718739 1.091196 2.188471 2.810002 4.220994 45 H 3.299558 1.091388 2.176343 2.732619 4.175844 46 H 6.069161 4.220269 2.783100 2.168432 1.092506 47 H 6.834495 4.706990 3.511145 2.170116 1.092910 48 H 5.863049 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719448 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749116 10.280738 6.755625 27 C 4.868212 7.229870 6.544557 10.511700 7.359633 28 C 6.122551 8.522672 7.897233 11.845925 8.739210 29 C 6.573673 8.983932 8.545518 12.897394 9.538583 30 C 5.869204 8.214727 7.958902 12.719310 9.088072 31 C 4.527935 6.853058 6.606901 11.479757 7.760382 32 H 6.768700 7.947571 7.061822 8.905544 7.158322 33 H 5.721197 7.616158 7.214119 11.288145 8.079307 34 H 2.422901 4.170344 3.155135 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603777 2.939273 37 H 4.825926 2.737529 2.728300 4.581524 2.162659 38 H 6.862920 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033613 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746003 6.892771 42 H 7.638022 10.050823 9.622082 13.914803 10.608963 43 H 6.515103 8.776848 8.662130 13.614709 9.866077 44 H 3.376583 5.133026 5.001298 9.872368 6.121698 45 H 2.554310 3.921061 3.532129 8.118772 4.475666 46 H 2.763849 4.791628 4.182426 8.565470 5.078071 47 H 2.689319 4.480374 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233750 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029853 9.069997 9.021704 7.912349 6.702387 27 C 8.693037 9.599572 9.351459 8.128488 7.044649 28 C 10.075795 10.982464 10.709933 9.465124 8.405896 29 C 10.838906 11.845224 11.698924 10.508761 9.368179 30 C 10.323013 11.429365 11.445987 10.350495 9.120786 31 C 8.969691 10.099961 10.178106 9.135049 7.873459 32 H 7.941619 8.390494 8.112791 7.341055 6.832600 33 H 9.098845 10.063527 10.119929 9.215083 8.157204 34 H 5.100708 5.995095 5.839870 4.721994 3.527760 35 H 6.800803 8.069979 8.397398 7.540824 6.166303 36 H 2.928276 4.248908 5.272157 5.287110 4.290832 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243794 9.035674 8.656316 7.381276 6.398765 42 H 11.916186 12.911450 12.736225 11.525481 10.406904 43 H 11.054677 12.213231 12.312801 11.263150 10.000801 44 H 7.088524 8.245610 8.554958 7.776864 6.541023 45 H 5.419313 6.517948 6.812216 6.091251 4.901667 46 H 6.433149 7.420164 7.299489 6.144463 4.914608 47 H 6.774075 7.930461 8.086532 7.124216 5.812746 48 H 7.825949 8.928225 8.927641 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616420 5.599626 6.417015 7.180015 7.193859 33 H 3.148706 3.672834 4.081443 4.071330 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294806 8.306130 9.593837 10.024558 9.210675 37 H 8.335388 9.139819 10.509624 11.159129 10.518779 38 H 10.049420 10.624569 12.009678 12.843066 12.381099 39 H 8.133780 8.164797 9.447016 10.583107 10.566912 40 H 5.881142 6.106784 7.445558 8.456895 8.301519 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431570 46 H 3.321365 3.651431 4.732405 5.437926 5.220940 47 H 4.003988 4.723033 5.635117 5.956179 5.402027 48 H 2.662833 3.187475 3.923729 4.232046 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461396 0.000000 33 H 3.094385 4.161930 0.000000 34 H 4.431121 5.027104 4.973606 0.000000 35 H 2.829545 7.117576 4.765974 3.474297 0.000000 36 H 7.850983 8.752867 8.539068 5.212962 5.205184 37 H 9.142018 8.404834 9.278380 5.630768 6.814910 38 H 11.035622 9.150813 10.906246 7.019734 8.938904 39 H 9.428990 7.387161 9.488324 5.010012 8.078556 40 H 7.113624 6.460456 7.566499 2.739799 5.624301 41 H 3.368901 5.262056 4.237050 3.170741 4.520414 42 H 3.389606 7.959829 4.838300 6.929723 6.060565 43 H 2.135761 7.983212 4.096214 6.552580 4.572749 44 H 2.806688 5.154058 2.676421 3.641913 2.556705 45 H 4.104506 4.599345 3.786182 2.555167 3.024888 46 H 4.246018 7.406214 6.245687 2.639175 3.062187 47 H 4.424280 8.587439 6.821970 3.870538 2.512196 48 H 3.062406 7.870331 5.725505 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305412 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301684 4.959123 4.305556 0.000000 40 H 4.763518 4.299982 4.958066 2.472565 0.000000 41 H 8.202636 8.801431 10.082439 7.315654 5.415761 42 H 11.087560 12.242255 13.914599 11.558299 9.475458 43 H 9.723635 11.167262 13.133743 11.531775 9.223256 44 H 6.023671 7.103595 9.054940 8.290249 6.096508 45 H 4.826185 5.525998 7.338635 6.660573 4.587174 46 H 5.803034 6.868178 8.444830 6.372294 4.036965 47 H 5.371082 6.958196 8.858601 7.544209 5.157729 48 H 6.700418 8.105695 9.917318 8.081540 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986480 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490508 6.393067 6.056205 4.762103 4.404146 47 H 4.891494 6.870118 5.981903 4.903614 4.822736 48 H 3.550662 5.128920 4.541796 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562515541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000004 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1107 584. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3634 724. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000000644 0.000000211 2 9 0.000000326 0.000001083 0.000000653 3 9 -0.000000334 0.000000457 -0.000000073 4 8 -0.000000128 -0.000000015 -0.000000080 5 7 0.000000579 -0.000000044 0.000000310 6 7 0.000000793 -0.000000619 0.000000373 7 7 0.000000838 -0.000000505 0.000000489 8 7 -0.000000221 0.000000020 -0.000000068 9 7 -0.000000472 -0.000002052 -0.000001156 10 6 0.000000864 -0.000000679 0.000000290 11 6 0.000000951 0.000000004 0.000000511 12 6 0.000000382 0.000000115 0.000000379 13 6 0.000000043 0.000000322 0.000000135 14 6 -0.000000162 0.000000636 0.000000153 15 6 -0.000000571 0.000000814 -0.000000081 16 6 -0.000000131 0.000000411 0.000000072 17 6 -0.000000015 0.000000167 0.000000039 18 6 -0.000000060 -0.000000128 -0.000000160 19 6 -0.000000178 -0.000001862 -0.000000773 20 6 -0.000000217 -0.000000528 -0.000000352 21 6 -0.000000074 -0.000000713 -0.000000447 22 6 -0.000000342 -0.000001034 -0.000000483 23 6 -0.000000412 -0.000001281 -0.000000830 24 6 -0.000000424 -0.000001117 -0.000000975 25 6 -0.000000486 -0.000000699 -0.000000547 26 6 0.000000020 0.000000573 0.000000209 27 6 -0.000000193 0.000000420 0.000000078 28 6 -0.000000183 0.000000613 0.000000137 29 6 -0.000000037 0.000000979 0.000000340 30 6 0.000000103 0.000001140 0.000000565 31 6 0.000000179 0.000000903 0.000000490 32 1 0.000000922 -0.000001070 0.000000236 33 1 0.000000871 0.000000204 0.000000727 34 1 -0.000000148 -0.000000121 -0.000000163 35 1 -0.000000011 0.000000892 0.000000345 36 1 -0.000000036 0.000000157 0.000000061 37 1 0.000000076 -0.000000576 -0.000000169 38 1 -0.000000031 -0.000001277 -0.000000509 39 1 -0.000000562 -0.000001322 -0.000000918 40 1 -0.000000467 -0.000000609 -0.000000557 41 1 -0.000000277 0.000000133 -0.000000145 42 1 -0.000000066 0.000001135 0.000000395 43 1 0.000000240 0.000001416 0.000000726 44 1 0.000000604 0.000000450 0.000000605 45 1 0.000000489 0.000000033 0.000000357 46 1 -0.000000711 0.000000542 -0.000000284 47 1 -0.000000703 0.000001000 -0.000000098 48 1 -0.000000597 0.000000986 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000031 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 Trust test= 0.00D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-8.28254665D-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= 1.87791268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25676 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 -0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 -0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 -0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00079 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000009 0.000004 NO Predicted change in Energy=-1.691340D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976747 6.695599 2 9 0 -1.994330 10.815304 2.800163 3 9 0 2.387426 9.359492 -0.035679 4 8 0 1.081006 8.426308 4.480074 5 7 0 1.111727 11.204392 5.090341 6 7 0 2.122929 10.931872 5.939921 7 7 0 2.690452 12.624072 4.552345 8 7 0 -0.489789 7.380855 6.490495 9 7 0 3.765623 4.212193 11.970152 10 6 0 3.042708 11.807990 5.577967 11 6 0 1.467079 12.210269 4.272039 12 6 0 -0.110319 10.433978 5.116347 13 6 0 -0.055212 9.193692 4.184461 14 6 0 -1.352949 8.342997 4.379189 15 6 0 -1.366356 7.119124 3.456262 16 6 0 -1.476125 7.894303 5.808612 17 6 0 -2.183976 7.277368 8.050631 18 6 0 -0.864730 7.031733 7.769228 19 6 0 2.980443 4.692242 11.259925 20 6 0 0.122831 6.437035 8.679358 21 6 0 -0.115430 6.360055 10.059235 22 6 0 0.815435 5.786381 10.908632 23 6 0 2.015157 5.281930 10.387162 24 6 0 2.268674 5.360007 9.011464 25 6 0 1.328016 5.933045 8.170803 26 6 0 0.069226 9.646552 2.735065 27 6 0 1.185622 9.289123 1.978590 28 6 0 1.300296 9.719483 0.666062 29 6 0 0.336644 10.505356 0.054532 30 6 0 -0.781842 10.868903 0.796898 31 6 0 -0.894627 10.438576 2.108514 32 1 0 4.000358 11.863015 6.078367 33 1 0 0.811862 12.606936 3.508982 34 1 0 0.897433 7.979332 5.329612 35 1 0 -2.211483 8.977560 4.142634 36 1 0 -2.733968 7.070041 8.957436 37 1 0 -1.029331 6.766657 10.479626 38 1 0 0.623688 5.733806 11.974869 39 1 0 3.197043 4.969390 8.608665 40 1 0 1.518858 5.987167 7.104870 41 1 0 1.958415 8.674981 2.423758 42 1 0 0.460281 10.822964 -0.974650 43 1 0 -1.568519 11.481844 0.371005 44 1 0 -0.941626 11.084356 4.839495 45 1 0 -0.251102 10.109710 6.148897 46 1 0 -0.485596 6.498871 3.638247 47 1 0 -2.260932 6.517511 3.635836 48 1 0 -1.365846 7.427492 2.407929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634307 4.241120 4.792660 0.000000 5 N 5.441525 3.878646 5.595279 2.844489 0.000000 6 N 5.931760 5.179140 6.184669 3.081332 1.348549 7 N 7.626905 5.318737 5.639084 4.496305 2.190275 8 N 2.553697 5.260954 7.401642 2.757202 4.375468 9 N 9.342771 12.683329 13.135223 9.003732 10.161978 10 C 7.212081 5.837240 6.159347 4.060716 2.081057 11 C 6.590543 4.011695 5.246942 3.809290 1.344500 12 C 4.083918 3.009919 5.825515 2.419677 1.444857 13 C 4.031221 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874923 2.437470 3.842908 15 C 3.712532 3.806122 5.594978 2.957449 5.049804 16 C 1.734592 4.225109 7.157482 2.930353 4.262579 17 C 1.713029 6.334064 9.519525 4.972831 5.920007 18 C 2.540625 6.346889 8.769923 4.068078 5.337967 19 C 8.183119 11.567534 12.236240 7.969786 9.163186 20 C 3.979654 7.629976 9.466838 4.744396 6.048690 21 C 4.695206 8.722020 10.824426 6.068600 7.047228 22 C 6.069208 9.946462 11.619648 6.954574 7.955824 23 C 6.759193 10.210620 11.198246 6.756733 7.996753 24 C 6.292591 9.301275 9.892461 5.598772 7.132360 25 C 4.977817 7.982369 8.955961 4.460813 6.109266 26 C 5.260949 2.372442 3.624014 2.357488 3.010149 27 C 6.418414 3.621645 2.346607 2.648172 3.654683 28 C 7.588211 4.075509 1.343088 4.033247 4.670627 29 C 7.835509 3.614969 2.350925 4.945901 5.142838 30 C 6.922662 2.342237 3.607737 4.796067 4.704446 31 C 5.602351 1.352646 4.066185 3.684650 3.674673 32 H 7.999584 6.912351 6.800789 4.784152 3.123167 33 H 6.771566 3.403980 5.058944 4.300362 2.134888 34 H 4.096398 4.775264 5.736834 0.977344 3.241016 35 H 2.843641 2.286195 6.225282 3.355329 4.111040 36 H 2.447687 7.244727 10.599358 6.036577 6.843731 37 H 4.419058 8.734810 11.356437 6.572868 7.302192 38 H 6.765841 10.809758 12.669240 7.976883 8.806942 39 H 7.118193 9.739803 9.728986 5.785600 7.456702 40 H 4.922038 7.360971 7.944459 3.609803 5.607452 41 H 6.555248 4.510749 2.588713 2.249471 3.771666 42 H 8.869206 4.502709 2.595631 5.990265 6.111790 43 H 7.364439 2.554682 4.507690 5.765478 5.434412 44 H 4.146611 2.310725 6.150209 3.359381 2.072098 45 H 3.494418 3.840667 6.765621 2.719067 2.043568 46 H 4.204342 4.648683 5.471302 2.622580 5.177059 47 H 3.462157 4.386394 6.569940 3.940152 5.954600 48 H 4.608850 3.467869 4.877591 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442876 6.431305 0.000000 9 N 9.176939 11.266746 7.627292 0.000000 10 C 1.320828 1.357194 5.736790 9.953831 0.000000 11 C 2.201424 1.321532 5.663401 11.336378 2.085638 12 C 2.431784 3.599852 3.369546 10.035346 3.470243 13 C 3.293510 4.409254 2.965304 10.001555 4.286434 14 C 4.606505 5.891238 2.475556 10.044205 5.724076 15 C 5.734171 6.925571 3.169139 10.357306 6.776942 16 C 4.711397 6.427231 1.304397 8.888106 5.982474 17 C 6.029919 8.036498 2.305430 7.756008 7.345667 18 C 5.242476 7.366268 1.377543 6.858407 6.548460 19 C 8.244438 10.391807 6.482177 1.162487 9.106173 20 C 5.631027 7.867931 2.461142 5.389729 6.855032 21 C 6.548321 8.799814 3.730695 4.829853 7.728881 22 C 7.271431 9.522189 4.875027 3.508348 8.344849 23 C 7.191065 9.402562 5.085691 2.591201 8.171516 24 C 6.364063 8.533949 4.248320 3.508870 7.346054 25 C 5.531455 7.727828 2.867752 4.830974 6.646649 26 C 4.017567 4.363366 4.421440 11.335009 4.647096 27 C 4.389682 4.473323 5.177429 11.500562 4.769588 28 C 5.473591 5.047016 6.526684 12.813685 5.614684 29 C 6.165269 5.500881 7.201883 13.904812 6.287128 30 C 5.906975 5.407479 6.683474 13.777984 6.194166 31 C 4.901904 4.858137 5.358667 12.559366 5.423560 32 H 2.100222 2.150303 6.357753 9.659364 1.081906 33 H 3.230202 2.148954 6.155943 12.279569 3.145742 34 H 3.254507 5.039115 1.905310 8.155649 4.395738 35 H 5.082982 6.123225 3.320565 10.940958 6.138244 36 H 6.899898 8.926165 3.349440 7.712874 8.199937 37 H 6.920598 9.125720 4.072041 5.633697 8.125442 38 H 8.104827 10.336400 5.833607 3.491000 9.147007 39 H 6.620205 8.677819 4.888204 3.492309 7.481671 40 H 5.115869 7.206700 2.520810 5.645304 6.207699 41 H 4.181390 4.545556 4.920042 10.691872 4.576076 42 H 7.112492 6.226180 8.275212 14.906222 7.111680 43 H 6.703886 6.076769 7.445128 14.691532 6.962919 44 H 3.259707 3.955398 4.079935 10.964993 4.116298 45 H 2.521041 4.186136 2.760491 9.208789 3.749574 46 H 5.635033 6.959953 2.985503 9.629247 6.663196 47 H 6.634277 7.914940 3.468629 10.540146 7.738839 48 H 6.076776 6.932281 4.175763 11.318402 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552338 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518983 1.503247 2.479214 17 C 7.207043 4.782704 4.811570 3.912245 4.669237 18 C 6.669699 4.379746 4.263794 3.667443 4.342918 19 C 10.375045 8.959012 8.918545 8.913520 9.256435 20 C 7.386588 5.359567 5.275884 4.929714 5.473907 21 C 8.379796 6.405390 6.522737 6.142186 6.763154 22 C 9.259338 7.483832 7.588298 7.339742 7.878720 23 C 9.257268 7.670902 7.619830 7.537242 7.927628 24 C 8.368440 6.824714 6.587681 6.593357 6.867911 25 C 7.390754 5.626447 5.332547 5.231805 5.558176 26 C 3.299837 2.514513 1.523586 2.534754 2.994814 27 C 3.724543 3.582691 2.532715 3.619719 3.661283 28 C 4.385761 4.722857 3.806967 4.766732 4.653828 29 C 4.687428 5.082012 4.350900 5.121834 5.092990 30 C 4.351266 4.392920 3.848364 4.420313 4.634082 31 C 3.660244 3.108411 2.562013 3.123695 3.613546 32 H 3.130640 4.457050 5.211507 6.628396 7.627683 33 H 1.081162 2.855834 3.585850 4.860539 5.904531 34 H 4.398157 2.662017 1.921867 2.469773 3.061721 35 H 4.898874 2.735719 2.167480 1.093485 2.153864 36 H 8.125496 5.740520 5.870853 4.948533 5.668835 37 H 8.625492 6.561904 6.816781 6.309114 7.040275 38 H 10.098984 8.346838 8.551151 8.270994 8.856978 39 H 8.615651 7.279880 6.927877 7.069097 7.210633 40 H 6.837734 5.136396 4.613923 4.607228 4.787288 41 H 4.019430 3.824103 2.724671 3.859929 3.813247 42 H 5.519601 6.130019 5.434767 6.172651 6.057063 43 H 4.996351 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810002 4.220994 45 H 3.299558 1.091388 2.176343 2.732619 4.175844 46 H 6.069159 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170117 1.092910 48 H 5.863048 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735051 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719449 3.025696 2.501347 3.715870 1.402411 22 C 5.975348 4.403143 3.772229 2.451084 2.423368 23 C 6.322710 5.203255 4.267217 1.428715 2.798528 24 C 5.541158 4.942222 3.762451 2.451144 2.423824 25 C 4.158087 3.762410 2.485259 3.716556 1.401822 26 C 3.860722 6.240608 5.749116 10.280740 6.755626 27 C 4.868212 7.229870 6.544557 10.511702 7.359634 28 C 6.122551 8.522672 7.897234 11.845927 8.739211 29 C 6.573673 8.983932 8.545519 12.897396 9.538584 30 C 5.869204 8.214728 7.958902 12.719311 9.088073 31 C 4.527935 6.853059 6.606902 11.479758 7.760383 32 H 6.768701 7.947576 7.061825 8.905547 7.158326 33 H 5.721197 7.616162 7.214121 11.288147 8.079309 34 H 2.422901 4.170345 3.155136 7.093131 3.768220 35 H 2.118887 4.261907 4.330377 9.796729 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825928 2.737525 2.728300 4.581524 2.162659 38 H 6.862921 5.066084 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632054 2.674491 3.407310 40 H 3.779864 4.033616 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264540 9.746005 6.892772 42 H 7.638021 10.050823 9.622083 13.914805 10.608964 43 H 6.515103 8.776848 8.662131 13.614711 9.866078 44 H 3.376583 5.133028 5.001299 9.872369 6.121699 45 H 2.554311 3.921066 3.532131 8.118772 4.475668 46 H 2.763849 4.791626 4.182425 8.565472 5.078071 47 H 2.689319 4.480371 4.393032 9.430289 5.579060 48 H 3.434345 5.703680 5.399191 10.233751 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402047 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029858 9.070002 9.021705 7.912346 6.702382 27 C 8.693043 9.599577 9.351460 8.128484 7.044646 28 C 10.075800 10.982469 10.709935 9.465121 8.405892 29 C 10.838911 11.845229 11.698925 10.508758 9.368175 30 C 10.323018 11.429369 11.445988 10.350492 9.120782 31 C 8.969696 10.099965 10.178107 9.135045 7.873455 32 H 7.941637 8.390511 8.112794 7.341043 6.832588 33 H 9.098858 10.063538 10.119931 9.215074 8.157194 34 H 5.100714 5.995100 5.839871 4.721991 3.527755 35 H 6.800805 8.069980 8.397399 7.540822 6.166301 36 H 2.928273 4.248907 5.272157 5.287113 4.290835 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243799 9.035679 8.656317 7.381272 6.398761 42 H 11.916191 12.911455 12.736227 11.525478 10.406900 43 H 11.054682 12.213235 12.312801 11.263147 10.000797 44 H 7.088533 8.245618 8.554959 7.776857 6.541016 45 H 5.419324 6.517956 6.812216 6.091243 4.901658 46 H 6.433147 7.420163 7.299490 6.144466 4.914611 47 H 6.774070 7.930457 8.086532 7.124220 5.812750 48 H 7.825947 8.928224 8.927641 7.816067 6.534599 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616420 5.599627 6.417017 7.180016 7.193859 33 H 3.148703 3.672830 4.081439 4.071326 3.593891 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039861 4.996959 5.053681 4.100610 36 H 7.294806 8.306130 9.593838 10.024558 9.210675 37 H 8.335397 9.139828 10.509633 11.159138 10.518788 38 H 10.049427 10.624577 12.009686 12.843074 12.381106 39 H 8.133773 8.164790 9.447010 10.583100 10.566906 40 H 5.881133 6.106775 7.445549 8.456887 8.301511 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486535 5.711444 6.135411 5.431570 46 H 3.321364 3.651429 4.732403 5.437924 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402026 48 H 2.662833 3.187474 3.923727 4.232044 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461395 0.000000 33 H 3.094382 4.161930 0.000000 34 H 4.431121 5.027104 4.973604 0.000000 35 H 2.829545 7.117576 4.765973 3.474297 0.000000 36 H 7.850983 8.752873 8.539073 5.212964 5.205184 37 H 9.142027 8.404863 9.278401 5.630777 6.814914 38 H 11.035629 9.150839 10.906263 7.019741 8.938907 39 H 9.428984 7.387137 9.488308 5.010005 8.078554 40 H 7.113615 6.460429 7.566478 2.739786 5.624299 41 H 3.368901 5.262058 4.237047 3.170741 4.520414 42 H 3.389606 7.959830 4.838297 6.929723 6.060564 43 H 2.135762 7.983211 4.096211 6.552579 4.572748 44 H 2.806688 5.154059 2.676423 3.641912 2.556705 45 H 4.104506 4.599344 3.786183 2.555166 3.024888 46 H 4.246018 7.406214 6.245684 2.639175 3.062187 47 H 4.424280 8.587440 6.821968 3.870538 2.512197 48 H 3.062406 7.870332 5.725502 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305405 0.000000 38 H 4.707896 2.456625 0.000000 39 H 6.301688 4.959123 4.305557 0.000000 40 H 4.763522 4.299983 4.958066 2.472565 0.000000 41 H 8.202636 8.801440 10.082447 7.315647 5.415752 42 H 11.087560 12.242263 13.914607 11.558293 9.475450 43 H 9.723635 11.167271 13.133750 11.531769 9.223248 44 H 6.023674 7.103611 9.054952 8.290237 6.096493 45 H 4.826190 5.526017 7.338648 6.660560 4.587156 46 H 5.803032 6.868174 8.444827 6.372299 4.036973 47 H 5.371078 6.958188 8.858595 7.544216 5.157739 48 H 6.700416 8.105692 9.917317 8.081544 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986481 4.529724 0.000000 45 H 4.562573 7.194422 6.082958 1.772368 0.000000 46 H 3.490505 6.393065 6.056205 4.762103 4.404146 47 H 4.891492 6.870117 5.981903 4.903614 4.822736 48 H 3.550660 5.128919 4.541796 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561687811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000010 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1634 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 0.000000605 0.000000284 2 9 0.000000297 0.000001087 0.000000662 3 9 -0.000000375 0.000000478 -0.000000035 4 8 -0.000000108 -0.000000019 -0.000000136 5 7 0.000000694 -0.000000298 0.000000505 6 7 0.000000525 -0.000000453 0.000000097 7 7 0.000001164 -0.000000373 0.000000550 8 7 -0.000000151 0.000000039 -0.000000200 9 7 -0.000000442 -0.000002065 -0.000001131 10 6 0.000000852 -0.000000742 0.000000301 11 6 0.000000732 -0.000000171 0.000000659 12 6 0.000000550 0.000000254 0.000000413 13 6 0.000000026 0.000000359 0.000000209 14 6 -0.000000151 0.000000639 0.000000121 15 6 -0.000000565 0.000000778 -0.000000077 16 6 -0.000000091 0.000000381 0.000000069 17 6 -0.000000117 0.000000196 0.000000043 18 6 -0.000000283 -0.000000067 -0.000000146 19 6 -0.000000611 -0.000001610 -0.000001156 20 6 -0.000000192 -0.000000537 -0.000000349 21 6 -0.000000085 -0.000000725 -0.000000237 22 6 0.000000086 -0.000001203 -0.000000603 23 6 -0.000000292 -0.000001346 -0.000000731 24 6 -0.000000473 -0.000001185 -0.000000533 25 6 -0.000000287 -0.000000808 -0.000000572 26 6 -0.000000011 0.000000548 0.000000282 27 6 -0.000000099 0.000000395 0.000000003 28 6 -0.000000182 0.000000628 0.000000081 29 6 -0.000000054 0.000000975 0.000000392 30 6 0.000000170 0.000001122 0.000000488 31 6 0.000000110 0.000000961 0.000000443 32 1 0.000000930 -0.000001050 0.000000221 33 1 0.000000802 0.000000271 0.000000620 34 1 -0.000000168 -0.000000129 -0.000000132 35 1 -0.000000032 0.000000904 0.000000341 36 1 0.000000015 0.000000169 0.000000027 37 1 0.000000048 -0.000000527 -0.000000179 38 1 -0.000000056 -0.000001230 -0.000000565 39 1 -0.000000638 -0.000001305 -0.000000944 40 1 -0.000000506 -0.000000606 -0.000000618 41 1 -0.000000261 0.000000123 -0.000000131 42 1 -0.000000068 0.000001128 0.000000420 43 1 0.000000246 0.000001407 0.000000742 44 1 0.000000595 0.000000440 0.000000573 45 1 0.000000472 0.000000011 0.000000333 46 1 -0.000000708 0.000000540 -0.000000280 47 1 -0.000000712 0.000001004 -0.000000092 48 1 -0.000000597 0.000001006 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000606 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 0.000000044 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= 2.73D-11 DEPred=-1.69D-12 R=-1.61D+01 Trust test=-1.61D+01 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.20889820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 -0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 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 0.000018 0.000004 NO Predicted change in Energy=-6.507941D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976747 6.695597 2 9 0 -1.994332 10.815299 2.800160 3 9 0 2.387435 9.359503 -0.035673 4 8 0 1.081007 8.426307 4.480074 5 7 0 1.111720 11.204392 5.090344 6 7 0 2.122925 10.931870 5.939921 7 7 0 2.690439 12.624082 4.552356 8 7 0 -0.489788 7.380850 6.490491 9 7 0 3.765622 4.212190 11.970149 10 6 0 3.042700 11.807994 5.577971 11 6 0 1.467067 12.210277 4.272050 12 6 0 -0.110323 10.433974 5.116348 13 6 0 -0.055212 9.193690 4.184461 14 6 0 -1.352948 8.342993 4.379185 15 6 0 -1.366351 7.119120 3.456258 16 6 0 -1.476125 7.894298 5.808609 17 6 0 -2.183974 7.277370 8.050631 18 6 0 -0.864729 7.031733 7.769226 19 6 0 2.980443 4.692239 11.259922 20 6 0 0.122832 6.437035 8.679356 21 6 0 -0.115414 6.360086 10.059238 22 6 0 0.815451 5.786412 10.908634 23 6 0 2.015157 5.281928 10.387160 24 6 0 2.268659 5.359974 9.011457 25 6 0 1.328002 5.933013 8.170796 26 6 0 0.069227 9.646552 2.735066 27 6 0 1.185627 9.289127 1.978593 28 6 0 1.300303 9.719490 0.666065 29 6 0 0.336650 10.505360 0.054534 30 6 0 -0.781840 10.868903 0.796898 31 6 0 -0.894626 10.438574 2.108513 32 1 0 4.000351 11.863019 6.078370 33 1 0 0.811847 12.606947 3.508996 34 1 0 0.897433 7.979329 5.329611 35 1 0 -2.211483 8.977554 4.142630 36 1 0 -2.733965 7.070044 8.957437 37 1 0 -1.029302 6.766715 10.479631 38 1 0 0.623716 5.733861 11.974875 39 1 0 3.197016 4.969332 8.608655 40 1 0 1.518832 5.987112 7.104860 41 1 0 1.958420 8.674987 2.423761 42 1 0 0.460288 10.822970 -0.974647 43 1 0 -1.568517 11.481842 0.371004 44 1 0 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6.334062 9.519526 4.972829 5.920000 18 C 2.540625 6.346888 8.769922 4.068076 5.337962 19 C 8.183118 11.567533 12.236237 7.969784 9.163185 20 C 3.979654 7.629975 9.466836 4.744394 6.048686 21 C 4.695207 8.722010 10.824416 6.068588 7.047202 22 C 6.069209 9.946453 11.619638 6.954564 7.955802 23 C 6.759192 10.210620 11.198244 6.756731 7.996751 24 C 6.292589 9.301283 9.892467 5.598781 7.132381 25 C 4.977816 7.982377 8.955969 4.460824 6.109288 26 C 5.260947 2.372442 3.624015 2.357488 3.010148 27 C 6.418414 3.621645 2.346607 2.648171 3.654682 28 C 7.588212 4.075509 1.343088 4.033246 4.670625 29 C 7.835510 3.614969 2.350925 4.945901 5.142836 30 C 6.922661 2.342237 3.607737 4.796067 4.704445 31 C 5.602349 1.352646 4.066185 3.684650 3.674672 32 H 7.999578 6.912351 6.800780 4.784151 3.123167 33 H 6.771557 3.403982 5.058958 4.300370 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241018 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447688 7.244725 10.599358 6.036575 6.843722 37 H 4.419060 8.734792 11.356420 6.572849 7.302148 38 H 6.765843 10.809745 12.669225 7.976868 8.806907 39 H 7.118191 9.739817 9.729000 5.785617 7.456738 40 H 4.922034 7.360988 7.944477 3.609829 5.607497 41 H 6.555248 4.510749 2.588713 2.249470 3.771664 42 H 8.869206 4.502709 2.595631 5.990264 6.111789 43 H 7.364438 2.554682 4.507690 5.765478 5.434411 44 H 4.146604 2.310726 6.150207 3.359381 2.072097 45 H 3.494410 3.840668 6.765620 2.719067 2.043568 46 H 4.204346 4.648684 5.471306 2.622580 5.177060 47 H 3.462164 4.386393 6.569943 3.940151 5.954600 48 H 4.608854 3.467869 4.877594 3.358347 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442876 6.431307 0.000000 9 N 9.176939 11.266748 7.627291 0.000000 10 C 1.320828 1.357194 5.736791 9.953833 0.000000 11 C 2.201424 1.321532 5.663403 11.336379 2.085638 12 C 2.431784 3.599852 3.369545 10.035345 3.470243 13 C 3.293508 4.409256 2.965303 10.001553 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724076 15 C 5.734169 6.925575 3.169138 10.357303 6.776942 16 C 4.711396 6.427231 1.304397 8.888105 5.982474 17 C 6.029912 8.036489 2.305430 7.756007 7.345660 18 C 5.242471 7.366264 1.377543 6.858406 6.548456 19 C 8.244437 10.391809 6.482176 1.162487 9.106174 20 C 5.631023 7.867928 2.461142 5.389728 6.855029 21 C 6.548293 8.799785 3.730692 4.829853 7.728850 22 C 7.271406 9.522163 4.875025 3.508347 8.344822 23 C 7.191063 9.402562 5.085691 2.591201 8.171516 24 C 6.364087 8.533976 4.248322 3.508869 7.346082 25 C 5.531481 7.727856 2.867755 4.830973 6.646678 26 C 4.017563 4.363368 4.421439 11.335007 4.647094 27 C 4.389676 4.473326 5.177428 11.500559 4.769585 28 C 5.473584 5.047018 6.526684 12.813683 5.614679 29 C 6.165263 5.500883 7.201883 13.904810 6.287124 30 C 5.906972 5.407480 6.683474 13.777982 6.194164 31 C 4.901902 4.858138 5.358666 12.559365 5.423559 32 H 2.100222 2.150303 6.357754 9.659366 1.081906 33 H 3.230202 2.148954 6.155945 12.279570 3.145742 34 H 3.254505 5.039120 1.905309 8.155648 4.395739 35 H 5.082982 6.123226 3.320565 10.940957 6.138244 36 H 6.899890 8.926155 3.349440 7.712872 8.199927 37 H 6.920551 9.125668 4.072036 5.633697 8.125390 38 H 8.104788 10.336357 5.833604 3.490999 9.146964 39 H 6.620248 8.677868 4.888207 3.492308 7.481721 40 H 5.115921 7.206755 2.520815 5.645304 6.207755 41 H 4.181383 4.545561 4.920042 10.691869 4.576072 42 H 7.112487 6.226182 8.275212 14.906220 7.111676 43 H 6.703884 6.076770 7.445128 14.691530 6.962917 44 H 3.259708 3.955396 4.079935 10.964992 4.116297 45 H 2.521043 4.186136 2.760491 9.208789 3.749575 46 H 5.635031 6.959958 2.985501 9.629243 6.663197 47 H 6.634275 7.914943 3.468629 10.540144 7.738840 48 H 6.076772 6.932285 4.175762 11.318399 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380059 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883336 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965568 2.518982 1.503247 2.479215 17 C 7.207034 4.782697 4.811567 3.912246 4.669241 18 C 6.669695 4.379742 4.263791 3.667442 4.342919 19 C 10.375045 8.959011 8.918544 8.913519 9.256432 20 C 7.386585 5.359563 5.275882 4.929713 5.473907 21 C 8.379768 6.405369 6.522725 6.142182 6.763159 22 C 9.259314 7.483814 7.588288 7.339739 7.878723 23 C 9.257267 7.670900 7.619829 7.537241 7.927627 24 C 8.368463 6.824728 6.587689 6.593359 6.867906 25 C 7.390778 5.626463 5.332557 5.231808 5.558170 26 C 3.299842 2.514513 1.523586 2.534754 2.994815 27 C 3.724549 3.582690 2.532715 3.619721 3.661286 28 C 4.385767 4.722856 3.806966 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121834 5.092992 30 C 4.351269 4.392920 3.848365 4.420314 4.634083 31 C 3.660247 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211506 6.628395 7.627682 33 H 1.081162 2.855834 3.585856 4.860543 5.904538 34 H 4.398163 2.662017 1.921868 2.469773 3.061720 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125485 5.740513 5.870850 4.948534 5.668839 37 H 8.625444 6.561869 6.816761 6.309108 7.040281 38 H 10.098946 8.346812 8.551135 8.270990 8.856983 39 H 8.615693 7.279906 6.927893 7.069101 7.210625 40 H 6.837783 5.136430 4.613945 4.607233 4.787276 41 H 4.019436 3.824102 2.724671 3.859931 3.813250 42 H 5.519606 6.130019 5.434766 6.172652 6.057065 43 H 4.996353 5.073721 4.697679 5.095524 5.347244 44 H 2.718737 1.091196 2.188471 2.810002 4.220993 45 H 3.299557 1.091388 2.176343 2.732619 4.175844 46 H 6.069165 4.220270 2.783100 2.168432 1.092506 47 H 6.834497 4.706990 3.511145 2.170116 1.092910 48 H 5.863052 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402411 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267217 1.428714 2.798527 24 C 5.541159 4.942220 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280738 6.755625 27 C 4.868213 7.229870 6.544556 10.511699 7.359633 28 C 6.122551 8.522672 7.897233 11.845924 8.739209 29 C 6.573674 8.983932 8.545518 12.897393 9.538582 30 C 5.869204 8.214727 7.958901 12.719309 9.088071 31 C 4.527935 6.853057 6.606900 11.479757 7.760381 32 H 6.768700 7.947569 7.061822 8.905548 7.158323 33 H 5.721197 7.616152 7.214117 11.288147 8.079306 34 H 2.422900 4.170343 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603776 2.939272 37 H 4.825924 2.737532 2.728299 4.581524 2.162659 38 H 6.862919 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881623 4.632053 2.674491 3.407310 40 H 3.779866 4.033611 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050823 9.622082 13.914802 10.608962 43 H 6.515103 8.776847 8.662129 13.614709 9.866077 44 H 3.376581 5.133021 5.001295 9.872368 6.121696 45 H 2.554309 3.921057 3.532126 8.118771 4.475664 46 H 2.763849 4.791630 4.182426 8.565469 5.078071 47 H 2.689320 4.480377 4.393035 9.430288 5.579062 48 H 3.434345 5.703684 5.399192 10.233748 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029847 9.069992 9.021703 7.912354 6.702392 27 C 8.693032 9.599567 9.351458 8.128492 7.044654 28 C 10.075789 10.982459 10.709932 9.465128 8.405900 29 C 10.838900 11.845220 11.698923 10.508765 9.368183 30 C 10.323008 11.429360 11.445987 10.350499 9.120791 31 C 8.969685 10.099956 10.178105 9.135053 7.873464 32 H 7.941605 8.390483 8.112794 7.341073 6.832618 33 H 9.098832 10.063516 10.119930 9.215096 8.157217 34 H 5.100703 5.995090 5.839870 4.721999 3.527766 35 H 6.800801 8.069977 8.397398 7.540825 6.166304 36 H 2.928279 4.248910 5.272155 5.287107 4.290829 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243789 9.035669 8.656315 7.381280 6.398770 42 H 11.916181 12.911446 12.736225 11.525485 10.406908 43 H 11.054672 12.213226 12.312800 11.263154 10.000805 44 H 7.088514 8.245602 8.554957 7.776871 6.541031 45 H 5.419301 6.517938 6.812214 6.091258 4.901676 46 H 6.433151 7.420166 7.299488 6.144459 4.914604 47 H 6.774081 7.930465 8.086532 7.124211 5.812741 48 H 7.825950 8.928226 8.927639 7.816062 6.534594 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616417 5.599622 6.417010 7.180010 7.193856 33 H 3.148712 3.672843 4.081452 4.071337 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039863 4.996960 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024558 9.210674 37 H 8.335378 9.139810 10.509615 11.159120 10.518770 38 H 10.049412 10.624562 12.009670 12.843059 12.381091 39 H 8.133788 8.164806 9.447024 10.583114 10.566920 40 H 5.881153 6.106795 7.445567 8.456904 8.301528 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321366 3.651433 4.732407 5.437927 5.220941 47 H 4.003989 4.723034 5.635118 5.956180 5.402027 48 H 2.662833 3.187476 3.923730 4.232047 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461393 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027105 4.973611 0.000000 35 H 2.829545 7.117576 4.765975 3.474297 0.000000 36 H 7.850982 8.752865 8.539062 5.212961 5.205184 37 H 9.142008 8.404809 9.278356 5.630759 6.814906 38 H 11.035615 9.150793 10.906228 7.019728 8.938902 39 H 9.428998 7.387193 9.488347 5.010020 8.078558 40 H 7.113633 6.460488 7.566523 2.739813 5.624304 41 H 3.368901 5.262052 4.237059 3.170741 4.520415 42 H 3.389606 7.959823 4.838308 6.929723 6.060565 43 H 2.135761 7.983208 4.096217 6.552580 4.572749 44 H 2.806688 5.154059 2.676418 3.641913 2.556705 45 H 4.104506 4.599346 3.786181 2.555167 3.024888 46 H 4.246019 7.406213 6.245693 2.639174 3.062187 47 H 4.424281 8.587439 6.821974 3.870537 2.512196 48 H 3.062406 7.870330 5.725510 3.736734 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305420 0.000000 38 H 4.707902 2.456626 0.000000 39 H 6.301681 4.959124 4.305556 0.000000 40 H 4.763513 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801422 10.082432 7.315662 5.415773 42 H 11.087560 12.242245 13.914592 11.558306 9.475467 43 H 9.723634 11.167253 13.133736 11.531783 9.223264 44 H 6.023667 7.103577 9.054927 8.290261 6.096523 45 H 4.826180 5.525978 7.338621 6.660587 4.587192 46 H 5.803036 6.868182 8.444832 6.372288 4.036957 47 H 5.371086 6.958205 8.858608 7.544201 5.157718 48 H 6.700421 8.105697 9.917320 8.081537 5.697122 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477845 5.986480 4.529724 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490509 6.393068 6.056206 4.762103 4.404146 47 H 4.891495 6.870119 5.981903 4.903614 4.822736 48 H 3.550662 5.128921 4.541797 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562427569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000021 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3110 1481. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000000665 0.000000191 2 9 0.000000382 0.000001064 0.000000629 3 9 -0.000000304 0.000000446 -0.000000096 4 8 -0.000000120 -0.000000023 -0.000000022 5 7 0.000000586 -0.000000013 0.000000377 6 7 0.000000800 -0.000000658 0.000000354 7 7 0.000000852 -0.000000553 0.000000547 8 7 -0.000000235 0.000000015 -0.000000051 9 7 -0.000000388 -0.000002106 -0.000001078 10 6 0.000000879 -0.000000607 0.000000278 11 6 0.000000905 -0.000000012 0.000000408 12 6 0.000000390 0.000000146 0.000000375 13 6 0.000000022 0.000000301 0.000000103 14 6 -0.000000180 0.000000611 0.000000166 15 6 -0.000000582 0.000000846 -0.000000077 16 6 -0.000000162 0.000000424 0.000000099 17 6 -0.000000016 0.000000168 0.000000031 18 6 0.000000033 -0.000000146 -0.000000188 19 6 -0.000000441 -0.000001690 -0.000001011 20 6 -0.000000203 -0.000000531 -0.000000362 21 6 -0.000000096 -0.000000699 -0.000000442 22 6 -0.000000276 -0.000001066 -0.000000512 23 6 -0.000000231 -0.000001391 -0.000000702 24 6 -0.000000442 -0.000001119 -0.000000867 25 6 -0.000000501 -0.000000686 -0.000000578 26 6 0.000000029 0.000000588 0.000000138 27 6 -0.000000230 0.000000422 0.000000120 28 6 -0.000000179 0.000000605 0.000000164 29 6 -0.000000034 0.000000988 0.000000308 30 6 0.000000063 0.000001142 0.000000634 31 6 0.000000162 0.000000894 0.000000523 32 1 0.000000910 -0.000001080 0.000000236 33 1 0.000000893 0.000000200 0.000000739 34 1 -0.000000136 -0.000000114 -0.000000189 35 1 0.000000004 0.000000891 0.000000345 36 1 -0.000000064 0.000000152 0.000000085 37 1 0.000000071 -0.000000588 -0.000000176 38 1 -0.000000064 -0.000001269 -0.000000518 39 1 -0.000000575 -0.000001303 -0.000000945 40 1 -0.000000467 -0.000000603 -0.000000539 41 1 -0.000000289 0.000000139 -0.000000149 42 1 -0.000000064 0.000001141 0.000000375 43 1 0.000000239 0.000001422 0.000000714 44 1 0.000000596 0.000000435 0.000000624 45 1 0.000000491 0.000000039 0.000000352 46 1 -0.000000710 0.000000543 -0.000000284 47 1 -0.000000693 0.000000999 -0.000000104 48 1 -0.000000596 0.000000973 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002106 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000036 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= -2.55D-11 DEPred=-6.51D-12 R= 3.91D+00 Trust test= 3.91D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.80868309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.273418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976748 6.695599 2 9 0 -1.994331 10.815304 2.800163 3 9 0 2.387426 9.359493 -0.035679 4 8 0 1.081006 8.426308 4.480074 5 7 0 1.111727 11.204391 5.090341 6 7 0 2.122929 10.931871 5.939922 7 7 0 2.690453 12.624071 4.552346 8 7 0 -0.489789 7.380854 6.490494 9 7 0 3.765623 4.212194 11.970152 10 6 0 3.042708 11.807989 5.577969 11 6 0 1.467080 12.210268 4.272039 12 6 0 -0.110319 10.433977 5.116347 13 6 0 -0.055212 9.193692 4.184461 14 6 0 -1.352949 8.342997 4.379188 15 6 0 -1.366356 7.119124 3.456262 16 6 0 -1.476125 7.894303 5.808612 17 6 0 -2.183975 7.277369 8.050631 18 6 0 -0.864730 7.031733 7.769227 19 6 0 2.980443 4.692243 11.259925 20 6 0 0.122831 6.437035 8.679358 21 6 0 -0.115430 6.360055 10.059235 22 6 0 0.815435 5.786382 10.908632 23 6 0 2.015157 5.281930 10.387162 24 6 0 2.268674 5.360007 9.011464 25 6 0 1.328016 5.933045 8.170803 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185622 9.289123 1.978590 28 6 0 1.300296 9.719484 0.666062 29 6 0 0.336644 10.505357 0.054532 30 6 0 -0.781843 10.868903 0.796898 31 6 0 -0.894627 10.438576 2.108514 32 1 0 4.000357 11.863014 6.078369 33 1 0 0.811864 12.606935 3.508981 34 1 0 0.897433 7.979331 5.329612 35 1 0 -2.211484 8.977560 4.142634 36 1 0 -2.733968 7.070042 8.957436 37 1 0 -1.029331 6.766658 10.479626 38 1 0 0.623688 5.733807 11.974869 39 1 0 3.197043 4.969390 8.608665 40 1 0 1.518858 5.987167 7.104870 41 1 0 1.958415 8.674981 2.423757 42 1 0 0.460281 10.822965 -0.974650 43 1 0 -1.568520 11.481845 0.371005 44 1 0 -0.941626 11.084356 4.839495 45 1 0 -0.251103 10.109710 6.148896 46 1 0 -0.485596 6.498871 3.638247 47 1 0 -2.260932 6.517510 3.635836 48 1 0 -1.365846 7.427491 2.407928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634307 4.241120 4.792660 0.000000 5 N 5.441524 3.878646 5.595279 2.844489 0.000000 6 N 5.931759 5.179140 6.184670 3.081332 1.348549 7 N 7.626904 5.318739 5.639084 4.496305 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375467 9 N 9.342771 12.683328 13.135223 9.003732 10.161977 10 C 7.212079 5.837241 6.159348 4.060716 2.081057 11 C 6.590543 4.011696 5.246942 3.809289 1.344500 12 C 4.083917 3.009919 5.825515 2.419677 1.444857 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874923 2.437470 3.842908 15 C 3.712532 3.806122 5.594978 2.957449 5.049804 16 C 1.734592 4.225109 7.157482 2.930353 4.262579 17 C 1.713029 6.334064 9.519526 4.972831 5.920006 18 C 2.540625 6.346889 8.769923 4.068078 5.337966 19 C 8.183119 11.567533 12.236240 7.969786 9.163184 20 C 3.979654 7.629976 9.466838 4.744396 6.048689 21 C 4.695206 8.722020 10.824426 6.068599 7.047227 22 C 6.069208 9.946462 11.619648 6.954574 7.955823 23 C 6.759193 10.210620 11.198247 6.756733 7.996752 24 C 6.292591 9.301275 9.892461 5.598772 7.132360 25 C 4.977818 7.982369 8.955961 4.460814 6.109265 26 C 5.260948 2.372442 3.624015 2.357488 3.010149 27 C 6.418414 3.621644 2.346607 2.648172 3.654683 28 C 7.588211 4.075509 1.343088 4.033247 4.670627 29 C 7.835509 3.614969 2.350925 4.945902 5.142838 30 C 6.922661 2.342237 3.607737 4.796067 4.704446 31 C 5.602350 1.352646 4.066185 3.684650 3.674673 32 H 7.999582 6.912352 6.800791 4.784152 3.123167 33 H 6.771566 3.403982 5.058942 4.300361 2.134888 34 H 4.096398 4.775264 5.736835 0.977344 3.241016 35 H 2.843641 2.286194 6.225282 3.355329 4.111041 36 H 2.447687 7.244726 10.599358 6.036577 6.843729 37 H 4.419058 8.734810 11.356437 6.572868 7.302191 38 H 6.765841 10.809758 12.669240 7.976883 8.806940 39 H 7.118193 9.739803 9.728987 5.785600 7.456701 40 H 4.922038 7.360971 7.944460 3.609803 5.607451 41 H 6.555248 4.510749 2.588713 2.249471 3.771666 42 H 8.869205 4.502709 2.595632 5.990265 6.111790 43 H 7.364439 2.554682 4.507690 5.765478 5.434412 44 H 4.146610 2.310725 6.150208 3.359381 2.072098 45 H 3.494417 3.840666 6.765621 2.719067 2.043568 46 H 4.204343 4.648683 5.471302 2.622580 5.177059 47 H 3.462158 4.386394 6.569940 3.940152 5.954600 48 H 4.608851 3.467869 4.877591 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442875 6.431304 0.000000 9 N 9.176937 11.266743 7.627292 0.000000 10 C 1.320828 1.357194 5.736789 9.953829 0.000000 11 C 2.201424 1.321532 5.663401 11.336376 2.085638 12 C 2.431784 3.599852 3.369546 10.035346 3.470243 13 C 3.293510 4.409254 2.965304 10.001554 4.286435 14 C 4.606505 5.891238 2.475556 10.044205 5.724076 15 C 5.734171 6.925571 3.169139 10.357305 6.776942 16 C 4.711396 6.427230 1.304397 8.888106 5.982473 17 C 6.029917 8.036496 2.305430 7.756008 7.345665 18 C 5.242474 7.366267 1.377543 6.858406 6.548458 19 C 8.244436 10.391805 6.482177 1.162487 9.106171 20 C 5.631025 7.867930 2.461142 5.389729 6.855030 21 C 6.548319 8.799812 3.730695 4.829853 7.728878 22 C 7.271428 9.522187 4.875027 3.508347 8.344846 23 C 7.191063 9.402560 5.085691 2.591201 8.171514 24 C 6.364061 8.533947 4.248320 3.508870 7.346052 25 C 5.531454 7.727826 2.867752 4.830974 6.646648 26 C 4.017568 4.363366 4.421440 11.335009 4.647097 27 C 4.389683 4.473323 5.177429 11.500562 4.769589 28 C 5.473592 5.047016 6.526684 12.813685 5.614685 29 C 6.165270 5.500882 7.201883 13.904812 6.287129 30 C 5.906976 5.407480 6.683474 13.777983 6.194168 31 C 4.901905 4.858138 5.358667 12.559366 5.423561 32 H 2.100222 2.150303 6.357752 9.659361 1.081906 33 H 3.230202 2.148954 6.155943 12.279567 3.145742 34 H 3.254506 5.039114 1.905310 8.155649 4.395737 35 H 5.082982 6.123226 3.320565 10.940958 6.138244 36 H 6.899895 8.926164 3.349440 7.712874 8.199934 37 H 6.920596 9.125718 4.072041 5.633696 8.125439 38 H 8.104824 10.336397 5.833607 3.491000 9.147004 39 H 6.620204 8.677817 4.888204 3.492309 7.481669 40 H 5.115868 7.206699 2.520810 5.645303 6.207698 41 H 4.181391 4.545556 4.920042 10.691872 4.576077 42 H 7.112493 6.226181 8.275212 14.906222 7.111681 43 H 6.703887 6.076771 7.445128 14.691532 6.962921 44 H 3.259707 3.955399 4.079936 10.964993 4.116298 45 H 2.521040 4.186136 2.760491 9.208789 3.749573 46 H 5.635033 6.959952 2.985502 9.629246 6.663196 47 H 6.634276 7.914940 3.468629 10.540145 7.738839 48 H 6.076776 6.932282 4.175763 11.318402 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518983 1.503247 2.479215 17 C 7.207042 4.782704 4.811569 3.912245 4.669237 18 C 6.669699 4.379746 4.263793 3.667443 4.342918 19 C 10.375043 8.959011 8.918545 8.913520 9.256434 20 C 7.386587 5.359567 5.275884 4.929714 5.473907 21 C 8.379794 6.405389 6.522736 6.142186 6.763154 22 C 9.259336 7.483831 7.588298 7.339741 7.878720 23 C 9.257266 7.670902 7.619830 7.537242 7.927628 24 C 8.368439 6.824714 6.587681 6.593357 6.867911 25 C 7.390753 5.626447 5.332548 5.231805 5.558176 26 C 3.299837 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582691 2.532715 3.619720 3.661284 28 C 4.385761 4.722857 3.806967 4.766732 4.653828 29 C 4.687428 5.082012 4.350900 5.121834 5.092990 30 C 4.351267 4.392920 3.848364 4.420313 4.634082 31 C 3.660245 3.108411 2.562013 3.123695 3.613546 32 H 3.130640 4.457050 5.211508 6.628396 7.627683 33 H 1.081162 2.855834 3.585850 4.860539 5.904531 34 H 4.398156 2.662017 1.921868 2.469773 3.061721 35 H 4.898875 2.735719 2.167480 1.093485 2.153864 36 H 8.125495 5.740519 5.870853 4.948533 5.668835 37 H 8.625490 6.561904 6.816781 6.309114 7.040275 38 H 10.098982 8.346838 8.551150 8.270994 8.856978 39 H 8.615649 7.279880 6.927877 7.069097 7.210633 40 H 6.837733 5.136396 4.613924 4.607228 4.787288 41 H 4.019429 3.824103 2.724671 3.859929 3.813247 42 H 5.519601 6.130019 5.434767 6.172651 6.057063 43 H 4.996352 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810003 4.220994 45 H 3.299559 1.091388 2.176343 2.732619 4.175844 46 H 6.069159 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170117 1.092910 48 H 5.863048 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735051 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719449 3.025695 2.501347 3.715870 1.402411 22 C 5.975348 4.403143 3.772229 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485259 3.716555 1.401822 26 C 3.860722 6.240608 5.749116 10.280740 6.755626 27 C 4.868212 7.229870 6.544557 10.511702 7.359634 28 C 6.122551 8.522672 7.897234 11.845927 8.739211 29 C 6.573673 8.983932 8.545519 12.897396 9.538584 30 C 5.869204 8.214727 7.958902 12.719311 9.088073 31 C 4.527935 6.853058 6.606902 11.479758 7.760383 32 H 6.768700 7.947574 7.061823 8.905543 7.158323 33 H 5.721197 7.616161 7.214121 11.288145 8.079308 34 H 2.422901 4.170345 3.155136 7.093131 3.768220 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825928 2.737525 2.728300 4.581523 2.162659 38 H 6.862921 5.066084 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779865 4.033616 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264540 9.746005 6.892772 42 H 7.638022 10.050823 9.622083 13.914805 10.608964 43 H 6.515103 8.776848 8.662130 13.614710 9.866078 44 H 3.376583 5.133028 5.001299 9.872368 6.121699 45 H 2.554310 3.921065 3.532131 8.118772 4.475668 46 H 2.763849 4.791626 4.182425 8.565472 5.078071 47 H 2.689319 4.480371 4.393032 9.430289 5.579060 48 H 3.434345 5.703680 5.399191 10.233751 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029858 9.070002 9.021705 7.912346 6.702383 27 C 8.693043 9.599577 9.351460 8.128485 7.044646 28 C 10.075800 10.982469 10.709935 9.465122 8.405893 29 C 10.838911 11.845229 11.698925 10.508758 9.368176 30 C 10.323018 11.429369 11.445988 10.350492 9.120783 31 C 8.969696 10.099965 10.178107 9.135045 7.873456 32 H 7.941634 8.390508 8.112791 7.341040 6.832585 33 H 9.098857 10.063537 10.119930 9.215073 8.157194 34 H 5.100714 5.995099 5.839871 4.721991 3.527755 35 H 6.800805 8.069980 8.397399 7.540823 6.166302 36 H 2.928273 4.248906 5.272157 5.287113 4.290835 37 H 1.085021 2.132639 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243799 9.035679 8.656317 7.381273 6.398761 42 H 11.916191 12.911455 12.736227 11.525479 10.406901 43 H 11.054682 12.213235 12.312801 11.263147 10.000797 44 H 7.088533 8.245617 8.554958 7.776858 6.541016 45 H 5.419323 6.517956 6.812216 6.091243 4.901658 46 H 6.433147 7.420163 7.299491 6.144466 4.914611 47 H 6.774070 7.930457 8.086532 7.124220 5.812751 48 H 7.825947 8.928224 8.927641 7.816067 6.534599 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616421 5.599628 6.417018 7.180017 7.193861 33 H 3.148702 3.672829 4.081438 4.071325 3.593891 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039861 4.996959 5.053681 4.100610 36 H 7.294806 8.306130 9.593838 10.024558 9.210675 37 H 8.335397 9.139828 10.509633 11.159138 10.518788 38 H 10.049427 10.624577 12.009686 12.843073 12.381106 39 H 8.133774 8.164791 9.447010 10.583101 10.566906 40 H 5.881133 6.106775 7.445550 8.456887 8.301511 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431570 46 H 3.321364 3.651429 4.732404 5.437925 5.220940 47 H 4.003988 4.723032 5.635116 5.956178 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461397 0.000000 33 H 3.094382 4.161930 0.000000 34 H 4.431121 5.027103 4.973604 0.000000 35 H 2.829544 7.117576 4.765974 3.474297 0.000000 36 H 7.850983 8.752870 8.539073 5.212964 5.205184 37 H 9.142026 8.404860 9.278401 5.630777 6.814914 38 H 11.035629 9.150835 10.906262 7.019741 8.938907 39 H 9.428984 7.387135 9.488306 5.010005 8.078554 40 H 7.113616 6.460427 7.566478 2.739787 5.624299 41 H 3.368901 5.262059 4.237045 3.170741 4.520414 42 H 3.389606 7.959831 4.838296 6.929723 6.060564 43 H 2.135762 7.983213 4.096211 6.552580 4.572748 44 H 2.806688 5.154058 2.676423 3.641913 2.556705 45 H 4.104506 4.599344 3.786183 2.555166 3.024888 46 H 4.246018 7.406214 6.245683 2.639175 3.062187 47 H 4.424280 8.587439 6.821969 3.870538 2.512197 48 H 3.062406 7.870332 5.725502 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305405 0.000000 38 H 4.707895 2.456625 0.000000 39 H 6.301688 4.959123 4.305557 0.000000 40 H 4.763522 4.299983 4.958065 2.472565 0.000000 41 H 8.202636 8.801440 10.082447 7.315647 5.415752 42 H 11.087560 12.242263 13.914607 11.558293 9.475451 43 H 9.723635 11.167270 13.133750 11.531769 9.223249 44 H 6.023674 7.103611 9.054951 8.290237 6.096494 45 H 4.826189 5.526016 7.338647 6.660560 4.587157 46 H 5.803032 6.868174 8.444827 6.372299 4.036973 47 H 5.371079 6.958188 8.858595 7.544216 5.157739 48 H 6.700417 8.105692 9.917317 8.081544 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762103 4.404146 47 H 4.891492 6.870117 5.981903 4.903615 4.822736 48 H 3.550660 5.128919 4.541796 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562329405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000021 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 51. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2360 1273. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000074 0.000000570 0.000000316 2 9 0.000000261 0.000001099 0.000000677 3 9 -0.000000391 0.000000483 -0.000000024 4 8 -0.000000126 -0.000000015 -0.000000158 5 7 0.000000778 -0.000000240 0.000000455 6 7 0.000000519 -0.000000448 0.000000127 7 7 0.000001087 -0.000000313 0.000000444 8 7 -0.000000065 0.000000030 -0.000000235 9 7 -0.000000485 -0.000002037 -0.000001172 10 6 0.000000842 -0.000000860 0.000000374 11 6 0.000000688 -0.000000164 0.000000676 12 6 0.000000552 0.000000235 0.000000403 13 6 0.000000065 0.000000351 0.000000226 14 6 -0.000000127 0.000000633 0.000000113 15 6 -0.000000563 0.000000768 -0.000000078 16 6 -0.000000204 0.000000426 0.000000005 17 6 -0.000000134 0.000000218 0.000000019 18 6 -0.000000406 -0.000000077 -0.000000025 19 6 -0.000000410 -0.000001739 -0.000000975 20 6 -0.000000202 -0.000000529 -0.000000348 21 6 -0.000000090 -0.000000730 -0.000000201 22 6 -0.000000000 -0.000001153 -0.000000594 23 6 -0.000000382 -0.000001295 -0.000000774 24 6 -0.000000466 -0.000001180 -0.000000640 25 6 -0.000000252 -0.000000822 -0.000000590 26 6 0.000000005 0.000000531 0.000000312 27 6 -0.000000082 0.000000397 -0.000000022 28 6 -0.000000208 0.000000644 0.000000072 29 6 -0.000000044 0.000000963 0.000000412 30 6 0.000000198 0.000001121 0.000000446 31 6 0.000000115 0.000000969 0.000000422 32 1 0.000000955 -0.000001039 0.000000225 33 1 0.000000830 0.000000264 0.000000654 34 1 -0.000000172 -0.000000122 -0.000000134 35 1 -0.000000038 0.000000906 0.000000346 36 1 0.000000046 0.000000171 0.000000001 37 1 0.000000063 -0.000000511 -0.000000185 38 1 -0.000000041 -0.000001219 -0.000000559 39 1 -0.000000632 -0.000001327 -0.000000944 40 1 -0.000000515 -0.000000617 -0.000000638 41 1 -0.000000260 0.000000122 -0.000000126 42 1 -0.000000070 0.000001125 0.000000435 43 1 0.000000246 0.000001404 0.000000746 44 1 0.000000596 0.000000446 0.000000569 45 1 0.000000466 0.000000011 0.000000344 46 1 -0.000000706 0.000000539 -0.000000280 47 1 -0.000000717 0.000001003 -0.000000091 48 1 -0.000000597 0.000001011 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000607 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 0.000000052 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= 3.73D-11 DEPred=-6.27D-12 R=-5.94D+00 Trust test=-5.94D+00 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-5.23462985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 -0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 -0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07520 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 -0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11981 A78 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00242 D9 3.11124 0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00328 D11 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3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.102135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976747 6.695595 2 9 0 -1.994333 10.815294 2.800159 3 9 0 2.387442 9.359512 -0.035669 4 8 0 1.081008 8.426307 4.480074 5 7 0 1.111715 11.204393 5.090346 6 7 0 2.122924 10.931871 5.939917 7 7 0 2.690426 12.624094 4.552361 8 7 0 -0.489788 7.380845 6.490489 9 7 0 3.765619 4.212184 11.970148 10 6 0 3.042694 11.808001 5.577970 11 6 0 1.467054 12.210285 4.272056 12 6 0 -0.110326 10.433971 5.116349 13 6 0 -0.055212 9.193688 4.184461 14 6 0 -1.352947 8.342988 4.379183 15 6 0 -1.366345 7.119116 3.456256 16 6 0 -1.476124 7.894294 5.808607 17 6 0 -2.183972 7.277372 8.050630 18 6 0 -0.864728 7.031732 7.769224 19 6 0 2.980441 4.692234 11.259921 20 6 0 0.122833 6.437034 8.679355 21 6 0 -0.115401 6.360112 10.059240 22 6 0 0.815463 5.786437 10.908637 23 6 0 2.015155 5.281925 10.387159 24 6 0 2.268646 5.359944 9.011452 25 6 0 1.327990 5.932985 8.170791 26 6 0 0.069229 9.646552 2.735066 27 6 0 1.185631 9.289131 1.978595 28 6 0 1.300308 9.719495 0.666068 29 6 0 0.336654 10.505364 0.054536 30 6 0 -0.781837 10.868903 0.796898 31 6 0 -0.894625 10.438573 2.108513 32 1 0 4.000345 11.863027 6.078365 33 1 0 0.811829 12.606957 3.509008 34 1 0 0.897434 7.979327 5.329611 35 1 0 -2.211482 8.977548 4.142626 36 1 0 -2.733962 7.070048 8.957437 37 1 0 -1.029278 6.766765 10.479636 38 1 0 0.623739 5.733908 11.974881 39 1 0 3.196993 4.969280 8.608648 40 1 0 1.518809 5.987064 7.104852 41 1 0 1.958425 8.674992 2.423764 42 1 0 0.460294 10.822976 -0.974644 43 1 0 -1.568516 11.481842 0.371004 44 1 0 -0.941636 11.084345 4.839497 45 1 0 -0.251109 10.109701 6.148898 46 1 0 -0.485585 6.498865 3.638245 47 1 0 -2.260921 6.517500 3.635826 48 1 0 -1.365832 7.427484 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634304 4.241120 4.792659 0.000000 5 N 5.441512 3.878645 5.595274 2.844493 0.000000 6 N 5.931752 5.179138 6.184652 3.081328 1.348549 7 N 7.626892 5.318734 5.639088 4.496318 2.190276 8 N 2.553697 5.260953 7.401643 2.757201 4.375469 9 N 9.342769 12.683328 13.135220 9.003731 10.161982 10 C 7.212071 5.837237 6.159334 4.060719 2.081057 11 C 6.590528 4.011693 5.246954 3.809304 1.344500 12 C 4.083905 3.009921 5.825513 2.419678 1.444856 13 C 4.031216 2.882028 4.878888 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712540 3.806122 5.594983 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262577 17 C 1.713029 6.334059 9.519526 4.972828 5.919994 18 C 2.540625 6.346886 8.769922 4.068076 5.337960 19 C 8.183118 11.567533 12.236237 7.969784 9.163188 20 C 3.979654 7.629974 9.466836 4.744393 6.048685 21 C 4.695208 8.722000 10.824409 6.068579 7.047183 22 C 6.069209 9.946445 11.619631 6.954556 7.955786 23 C 6.759192 10.210619 11.198244 6.756731 7.996753 24 C 6.292588 9.301290 9.892475 5.598790 7.132401 25 C 4.977814 7.982384 8.955977 4.460835 6.109310 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648171 3.654680 28 C 7.588212 4.075509 1.343088 4.033246 4.670623 29 C 7.835509 3.614969 2.350925 4.945901 5.142834 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602347 1.352646 4.066184 3.684650 3.674671 32 H 7.999576 6.912348 6.800769 4.784152 3.123167 33 H 6.771547 3.403979 5.058972 4.300380 2.134888 34 H 4.096396 4.775265 5.736834 0.977345 3.241020 35 H 2.843640 2.286194 6.225284 3.355329 4.111040 36 H 2.447689 7.244722 10.599358 6.036573 6.843716 37 H 4.419062 8.734775 11.356406 6.572833 7.302113 38 H 6.765844 10.809732 12.669214 7.976856 8.806881 39 H 7.118189 9.739830 9.729015 5.785632 7.456773 40 H 4.922031 7.361002 7.944493 3.609852 5.607538 41 H 6.555248 4.510749 2.588713 2.249470 3.771664 42 H 8.869205 4.502709 2.595631 5.990264 6.111786 43 H 7.364436 2.554682 4.507690 5.765478 5.434409 44 H 4.146595 2.310726 6.150207 3.359381 2.072097 45 H 3.494404 3.840669 6.765619 2.719067 2.043569 46 H 4.204349 4.648685 5.471310 2.622580 5.177061 47 H 3.462170 4.386393 6.569946 3.940151 5.954601 48 H 4.608858 3.467870 4.877596 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442879 6.431311 0.000000 9 N 9.176945 11.266758 7.627291 0.000000 10 C 1.320828 1.357194 5.736796 9.953843 0.000000 11 C 2.201424 1.321532 5.663406 11.336386 2.085638 12 C 2.431784 3.599852 3.369545 10.035345 3.470243 13 C 3.293506 4.409259 2.965303 10.001553 4.286434 14 C 4.606504 5.891241 2.475556 10.044203 5.724077 15 C 5.734167 6.925578 3.169137 10.357300 6.776942 16 C 4.711397 6.427231 1.304397 8.888104 5.982475 17 C 6.029910 8.036484 2.305430 7.756006 7.345657 18 C 5.242472 7.366264 1.377543 6.858405 6.548457 19 C 8.244443 10.391818 6.482175 1.162487 9.106183 20 C 5.631025 7.867931 2.461142 5.389728 6.855032 21 C 6.548274 8.799764 3.730690 4.829853 7.728831 22 C 7.271390 9.522147 4.875023 3.508347 8.344806 23 C 7.191068 9.402569 5.085690 2.591201 8.171523 24 C 6.364112 8.534007 4.248323 3.508869 7.346113 25 C 5.531508 7.727886 2.867757 4.830973 6.646709 26 C 4.017558 4.363369 4.421439 11.335007 4.647091 27 C 4.389668 4.473328 5.177429 11.500559 4.769580 28 C 5.473576 5.047019 6.526684 12.813682 5.614672 29 C 6.165256 5.500881 7.201883 13.904810 6.287117 30 C 5.906966 5.407477 6.683473 13.777982 6.194158 31 C 4.901897 4.858136 5.358666 12.559364 5.423554 32 H 2.100222 2.150303 6.357759 9.659379 1.081906 33 H 3.230202 2.148954 6.155947 12.279576 3.145742 34 H 3.254506 5.039127 1.905309 8.155647 4.395743 35 H 5.082982 6.123225 3.320565 10.940957 6.138244 36 H 6.899887 8.926148 3.349440 7.712870 8.199924 37 H 6.920515 9.125628 4.072031 5.633697 8.125352 38 H 8.104762 10.336328 5.833601 3.490999 9.146935 39 H 6.620290 8.677918 4.888210 3.492308 7.481772 40 H 5.115969 7.206807 2.520819 5.645304 6.207809 41 H 4.181375 4.545565 4.920042 10.691869 4.576068 42 H 7.112479 6.226179 8.275212 14.906220 7.111668 43 H 6.703879 6.076765 7.445128 14.691530 6.962911 44 H 3.259708 3.955394 4.079933 10.964991 4.116297 45 H 2.521045 4.186136 2.760490 9.208788 3.749576 46 H 5.635029 6.959963 2.985499 9.629240 6.663198 47 H 6.634274 7.914946 3.468628 10.540142 7.738840 48 H 6.076769 6.932287 4.175760 11.318396 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380062 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883340 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518981 1.503247 2.479215 17 C 7.207027 4.782691 4.811565 3.912246 4.669244 18 C 6.669693 4.379738 4.263790 3.667442 4.342920 19 C 10.375051 8.959010 8.918543 8.913518 9.256430 20 C 7.386585 5.359560 5.275881 4.929713 5.473907 21 C 8.379748 6.405352 6.522715 6.142180 6.763162 22 C 9.259298 7.483800 7.588279 7.339736 7.878725 23 C 9.257271 7.670899 7.619828 7.537241 7.927625 24 C 8.368488 6.824741 6.587697 6.593360 6.867900 25 C 7.390803 5.626477 5.332566 5.231809 5.558165 26 C 3.299845 2.514513 1.523586 2.534755 2.994816 27 C 3.724555 3.582689 2.532715 3.619721 3.661288 28 C 4.385771 4.722855 3.806966 4.766734 4.653833 29 C 4.687434 5.082011 4.350900 5.121835 5.092994 30 C 4.351269 4.392920 3.848365 4.420314 4.634085 31 C 3.660247 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211505 6.628396 7.627682 33 H 1.081162 2.855833 3.585862 4.860544 5.904544 34 H 4.398169 2.662018 1.921868 2.469773 3.061719 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125477 5.740506 5.870848 4.948535 5.668843 37 H 8.625406 6.561839 6.816744 6.309102 7.040287 38 H 10.098918 8.346790 8.551123 8.270986 8.856987 39 H 8.615734 7.279928 6.927907 7.069104 7.210617 40 H 6.837828 5.136459 4.613964 4.607237 4.787266 41 H 4.019444 3.824101 2.724671 3.859932 3.813252 42 H 5.519607 6.130018 5.434766 6.172653 6.057067 43 H 4.996351 5.073721 4.697679 5.095524 5.347245 44 H 2.718734 1.091196 2.188470 2.810000 4.220993 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069171 4.220269 2.783100 2.168432 1.092506 47 H 6.834500 4.706990 3.511145 2.170116 1.092910 48 H 5.863056 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227241 0.000000 21 C 4.719446 3.025701 2.501347 3.715870 1.402410 22 C 5.975345 4.403147 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942217 3.762451 2.451143 2.423824 25 C 4.158089 3.762405 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511699 7.359632 28 C 6.122551 8.522672 7.897233 11.845924 8.739209 29 C 6.573674 8.983931 8.545517 12.897393 9.538582 30 C 5.869204 8.214725 7.958900 12.719309 9.088071 31 C 4.527934 6.853055 6.606899 11.479757 7.760380 32 H 6.768702 7.947568 7.061824 8.905560 7.158328 33 H 5.721196 7.616143 7.214113 11.288152 8.079305 34 H 2.422901 4.170342 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796727 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825921 2.737537 2.728299 4.581524 2.162659 38 H 6.862917 5.066090 4.646227 2.674003 3.406726 39 H 6.183361 5.881620 4.632053 2.674490 3.407309 40 H 3.779868 4.033606 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050822 9.622081 13.914802 10.608962 43 H 6.515102 8.776845 8.662128 13.614709 9.866076 44 H 3.376578 5.133013 5.001289 9.872366 6.121692 45 H 2.554308 3.921050 3.532121 8.118770 4.475660 46 H 2.763849 4.791632 4.182427 8.565466 5.078070 47 H 2.689321 4.480383 4.393037 9.430286 5.579063 48 H 3.434345 5.703686 5.399193 10.233746 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029838 9.069984 9.021703 7.912361 6.702400 27 C 8.693024 9.599559 9.351458 8.128500 7.044663 28 C 10.075781 10.982452 10.709932 9.465136 8.405909 29 C 10.838892 11.845212 11.698922 10.508772 9.368191 30 C 10.322999 11.429352 11.445986 10.350506 9.120798 31 C 8.969676 10.099948 10.178105 9.135060 7.873472 32 H 7.941587 8.390468 8.112804 7.341108 6.832652 33 H 9.098812 10.063500 10.119934 9.215118 8.157239 34 H 5.100695 5.995083 5.839869 4.722006 3.527776 35 H 6.800798 8.069975 8.397398 7.540827 6.166307 36 H 2.928283 4.248913 5.272154 5.287103 4.290825 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243781 9.035662 8.656315 7.381288 6.398779 42 H 11.916173 12.911438 12.736224 11.525492 10.406916 43 H 11.054663 12.213218 12.312799 11.263160 10.000812 44 H 7.088495 8.245586 8.554955 7.776882 6.541043 45 H 5.419281 6.517922 6.812212 6.091270 4.901690 46 H 6.433154 7.420168 7.299486 6.144452 4.914596 47 H 6.774089 7.930471 8.086530 7.124203 5.812732 48 H 7.825952 8.928226 8.927637 7.816057 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616412 5.599614 6.417000 7.180000 7.193848 33 H 3.148720 3.672855 4.081465 4.071346 3.593904 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039863 4.996960 5.053682 4.100610 36 H 7.294803 8.306129 9.593837 10.024557 9.210673 37 H 8.335361 9.139795 10.509601 11.159105 10.518754 38 H 10.049400 10.624550 12.009659 12.843047 12.381079 39 H 8.133802 8.164820 9.447038 10.583128 10.566933 40 H 5.881170 6.106813 7.445584 8.456920 8.301543 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991593 4.930176 4.986491 4.051488 45 H 3.459966 4.486533 5.711442 6.135410 5.431571 46 H 3.321368 3.651436 4.732410 5.437930 5.220944 47 H 4.003990 4.723036 5.635120 5.956181 5.402028 48 H 2.662834 3.187477 3.923732 4.232049 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461388 0.000000 33 H 3.094392 4.161930 0.000000 34 H 4.431121 5.027108 4.973619 0.000000 35 H 2.829545 7.117576 4.765973 3.474297 0.000000 36 H 7.850980 8.752863 8.539051 5.212960 5.205185 37 H 9.141991 8.404772 9.278318 5.630745 6.814900 38 H 11.035602 9.150764 10.906200 7.019717 8.938898 39 H 9.429011 7.387249 9.488385 5.010034 8.078562 40 H 7.113649 6.460545 7.566565 2.739836 5.624309 41 H 3.368901 5.262045 4.237073 3.170741 4.520415 42 H 3.389606 7.959813 4.838316 6.929723 6.060565 43 H 2.135761 7.983201 4.096218 6.552580 4.572748 44 H 2.806689 5.154059 2.676413 3.641913 2.556704 45 H 4.104507 4.599347 3.786178 2.555166 3.024890 46 H 4.246021 7.406214 6.245701 2.639172 3.062187 47 H 4.424281 8.587439 6.821977 3.870537 2.512196 48 H 3.062408 7.870327 5.725517 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305433 0.000000 38 H 4.707908 2.456627 0.000000 39 H 6.301675 4.959124 4.305556 0.000000 40 H 4.763506 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801408 10.082420 7.315678 5.415792 42 H 11.087560 12.242230 13.914580 11.558320 9.475482 43 H 9.723632 11.167237 13.133723 11.531795 9.223279 44 H 6.023658 7.103545 9.054904 8.290282 6.096548 45 H 4.826173 5.525945 7.338597 6.660608 4.587221 46 H 5.803039 6.868188 8.444837 6.372277 4.036942 47 H 5.371092 6.958219 8.858618 7.544187 5.157700 48 H 6.700424 8.105700 9.917322 8.081530 5.697114 41 42 43 44 45 41 H 0.000000 42 H 4.290385 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477845 5.986481 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490512 6.393072 6.056208 4.762102 4.404145 47 H 4.891497 6.870121 5.981904 4.903612 4.822736 48 H 3.550663 5.128924 4.541799 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562317195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000037 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3130 1512. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1396. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1614 1396. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 0.000000650 0.000000227 2 9 0.000000385 0.000001060 0.000000643 3 9 -0.000000320 0.000000444 -0.000000074 4 8 -0.000000101 -0.000000023 0.000000008 5 7 0.000000564 -0.000000083 0.000000515 6 7 0.000000719 -0.000000633 0.000000204 7 7 0.000000984 -0.000000500 0.000000573 8 7 -0.000000077 -0.000000043 -0.000000026 9 7 -0.000000389 -0.000002110 -0.000001077 10 6 0.000000882 -0.000000577 0.000000308 11 6 0.000000862 -0.000000141 0.000000403 12 6 0.000000441 0.000000224 0.000000362 13 6 0.000000026 0.000000310 0.000000157 14 6 -0.000000164 0.000000579 0.000000152 15 6 -0.000000606 0.000000858 -0.000000077 16 6 -0.000000382 0.000000483 0.000000096 17 6 0.000000001 0.000000178 -0.000000029 18 6 -0.000000055 -0.000000130 -0.000000134 19 6 -0.000000486 -0.000001649 -0.000001055 20 6 -0.000000207 -0.000000507 -0.000000448 21 6 -0.000000087 -0.000000710 -0.000000367 22 6 -0.000000201 -0.000001109 -0.000000519 23 6 -0.000000240 -0.000001386 -0.000000745 24 6 -0.000000442 -0.000001127 -0.000000757 25 6 -0.000000452 -0.000000706 -0.000000578 26 6 0.000000008 0.000000572 0.000000167 27 6 -0.000000170 0.000000398 0.000000079 28 6 -0.000000190 0.000000642 0.000000091 29 6 -0.000000026 0.000000966 0.000000343 30 6 0.000000091 0.000001132 0.000000624 31 6 0.000000104 0.000000942 0.000000463 32 1 0.000000912 -0.000001077 0.000000230 33 1 0.000000879 0.000000227 0.000000703 34 1 -0.000000135 -0.000000120 -0.000000198 35 1 0.000000006 0.000000901 0.000000339 36 1 -0.000000071 0.000000157 0.000000072 37 1 0.000000052 -0.000000590 -0.000000176 38 1 -0.000000076 -0.000001267 -0.000000529 39 1 -0.000000587 -0.000001292 -0.000000952 40 1 -0.000000462 -0.000000597 -0.000000546 41 1 -0.000000294 0.000000132 -0.000000133 42 1 -0.000000068 0.000001139 0.000000386 43 1 0.000000242 0.000001418 0.000000721 44 1 0.000000582 0.000000423 0.000000639 45 1 0.000000486 0.000000027 0.000000330 46 1 -0.000000693 0.000000539 -0.000000277 47 1 -0.000000684 0.000001004 -0.000000104 48 1 -0.000000595 0.000000972 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000040 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= -3.68D-11 DEPred=-2.10D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.23888098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 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 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.346849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976748 6.695598 2 9 0 -1.994332 10.815302 2.800162 3 9 0 2.387429 9.359497 -0.035677 4 8 0 1.081006 8.426308 4.480074 5 7 0 1.111724 11.204390 5.090344 6 7 0 2.122925 10.931870 5.939925 7 7 0 2.690450 12.624072 4.552352 8 7 0 -0.489789 7.380852 6.490493 9 7 0 3.765624 4.212195 11.970149 10 6 0 3.042704 11.807988 5.577975 11 6 0 1.467077 12.210268 4.272043 12 6 0 -0.110322 10.433976 5.116347 13 6 0 -0.055213 9.193692 4.184461 14 6 0 -1.352950 8.342995 4.379187 15 6 0 -1.366354 7.119122 3.456260 16 6 0 -1.476126 7.894301 5.808611 17 6 0 -2.183975 7.277370 8.050631 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980445 4.692243 11.259923 20 6 0 0.122832 6.437035 8.679357 21 6 0 -0.115423 6.360068 10.059236 22 6 0 0.815442 5.786395 10.908632 23 6 0 2.015158 5.281931 10.387160 24 6 0 2.268668 5.359995 9.011460 25 6 0 1.328010 5.933033 8.170799 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300298 9.719486 0.666063 29 6 0 0.336646 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894627 10.438576 2.108513 32 1 0 4.000353 11.863013 6.078376 33 1 0 0.811862 12.606936 3.508985 34 1 0 0.897432 7.979331 5.329612 35 1 0 -2.211484 8.977557 4.142631 36 1 0 -2.733967 7.070044 8.957437 37 1 0 -1.029319 6.766681 10.479628 38 1 0 0.623701 5.733830 11.974871 39 1 0 3.197033 4.969368 8.608660 40 1 0 1.518847 5.987145 7.104865 41 1 0 1.958416 8.674984 2.423759 42 1 0 0.460284 10.822967 -0.974649 43 1 0 -1.568519 11.481844 0.371004 44 1 0 -0.941629 11.084354 4.839494 45 1 0 -0.251107 10.109708 6.148896 46 1 0 -0.485594 6.498870 3.638247 47 1 0 -2.260929 6.517508 3.635833 48 1 0 -1.365843 7.427489 2.407927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441520 3.878647 5.595278 2.844488 0.000000 6 N 5.931754 5.179141 6.184670 3.081331 1.348549 7 N 7.626901 5.318741 5.639085 4.496304 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375466 9 N 9.342771 12.683327 13.135220 9.003730 10.161974 10 C 7.212075 5.837243 6.159349 4.060715 2.081057 11 C 6.590539 4.011698 5.246942 3.809289 1.344500 12 C 4.083914 3.009919 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712535 3.806122 5.594979 2.957448 5.049803 16 C 1.734592 4.225109 7.157483 2.930352 4.262577 17 C 1.713029 6.334063 9.519525 4.972830 5.920002 18 C 2.540625 6.346889 8.769922 4.068077 5.337963 19 C 8.183119 11.567532 12.236237 7.969784 9.163181 20 C 3.979654 7.629976 9.466836 4.744394 6.048686 21 C 4.695207 8.722016 10.824421 6.068594 7.047215 22 C 6.069208 9.946458 11.619643 6.954569 7.955812 23 C 6.759193 10.210619 11.198244 6.756731 7.996749 24 C 6.292590 9.301278 9.892462 5.598775 7.132365 25 C 4.977817 7.982372 8.955963 4.460817 6.109272 26 C 5.260948 2.372442 3.624015 2.357488 3.010149 27 C 6.418414 3.621645 2.346607 2.648172 3.654683 28 C 7.588212 4.075509 1.343088 4.033247 4.670627 29 C 7.835510 3.614970 2.350925 4.945901 5.142838 30 C 6.922661 2.342237 3.607737 4.796067 4.704447 31 C 5.602350 1.352646 4.066185 3.684650 3.674674 32 H 7.999577 6.912354 6.800791 4.784151 3.123167 33 H 6.771564 3.403984 5.058942 4.300361 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241015 35 H 2.843641 2.286194 6.225283 3.355329 4.111041 36 H 2.447687 7.244726 10.599358 6.036576 6.843724 37 H 4.419059 8.734803 11.356430 6.572859 7.302172 38 H 6.765842 10.809752 12.669233 7.976876 8.806925 39 H 7.118192 9.739808 9.728990 5.785605 7.456713 40 H 4.922037 7.360977 7.944465 3.609813 5.607467 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990265 6.111791 43 H 7.364439 2.554682 4.507690 5.765478 5.434413 44 H 4.146608 2.310725 6.150207 3.359381 2.072098 45 H 3.494412 3.840666 6.765621 2.719067 2.043568 46 H 4.204344 4.648684 5.471303 2.622580 5.177058 47 H 3.462161 4.386394 6.569941 3.940151 5.954600 48 H 4.608853 3.467869 4.877592 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442873 6.431303 0.000000 9 N 9.176933 11.266738 7.627291 0.000000 10 C 1.320828 1.357194 5.736788 9.953823 0.000000 11 C 2.201424 1.321532 5.663400 11.336372 2.085638 12 C 2.431783 3.599852 3.369546 10.035344 3.470243 13 C 3.293509 4.409254 2.965303 10.001553 4.286435 14 C 4.606504 5.891238 2.475556 10.044204 5.724076 15 C 5.734170 6.925572 3.169138 10.357304 6.776941 16 C 4.711394 6.427229 1.304398 8.888105 5.982472 17 C 6.029911 8.036491 2.305430 7.756008 7.345659 18 C 5.242470 7.366263 1.377543 6.858406 6.548453 19 C 8.244431 10.391800 6.482176 1.162487 9.106165 20 C 5.631021 7.867925 2.461142 5.389728 6.855025 21 C 6.548304 8.799797 3.730694 4.829853 7.728862 22 C 7.271415 9.522173 4.875026 3.508347 8.344830 23 C 7.191059 9.402555 5.085691 2.591201 8.171508 24 C 6.364068 8.533953 4.248321 3.508869 7.346058 25 C 5.531461 7.727833 2.867753 4.830974 6.646655 26 C 4.017568 4.363368 4.421439 11.335007 4.647098 27 C 4.389683 4.473324 5.177428 11.500559 4.769590 28 C 5.473592 5.047017 6.526684 12.813682 5.614686 29 C 6.165270 5.500884 7.201883 13.904809 6.287130 30 C 5.906976 5.407483 6.683474 13.777981 6.194169 31 C 4.901905 4.858140 5.358667 12.559364 5.423563 32 H 2.100222 2.150303 6.357750 9.659354 1.081906 33 H 3.230202 2.148954 6.155943 12.279564 3.145742 34 H 3.254505 5.039114 1.905309 8.155647 4.395736 35 H 5.082982 6.123226 3.320565 10.940957 6.138245 36 H 6.899889 8.926158 3.349440 7.712874 8.199927 37 H 6.920574 9.125695 4.072039 5.633696 8.125415 38 H 8.104805 10.336376 5.833605 3.491000 9.146981 39 H 6.620218 8.677831 4.888205 3.492308 7.481684 40 H 5.115886 7.206717 2.520812 5.645303 6.207717 41 H 4.181390 4.545556 4.920041 10.691868 4.576076 42 H 7.112494 6.226183 8.275212 14.906220 7.111683 43 H 6.703888 6.076774 7.445128 14.691530 6.962923 44 H 3.259707 3.955398 4.079937 10.964992 4.116298 45 H 2.521041 4.186136 2.760491 9.208789 3.749573 46 H 5.635032 6.959953 2.985501 9.629244 6.663195 47 H 6.634275 7.914941 3.468628 10.540144 7.738839 48 H 6.076775 6.932283 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883333 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965569 2.518982 1.503247 2.479215 17 C 7.207038 4.782701 4.811568 3.912245 4.669239 18 C 6.669696 4.379744 4.263792 3.667443 4.342919 19 C 10.375039 8.959010 8.918543 8.913519 9.256433 20 C 7.386584 5.359565 5.275883 4.929713 5.473907 21 C 8.379782 6.405381 6.522731 6.142184 6.763156 22 C 9.259324 7.483824 7.588293 7.339740 7.878721 23 C 9.257262 7.670901 7.619829 7.537242 7.927627 24 C 8.368444 6.824719 6.587684 6.593358 6.867908 25 C 7.390759 5.626453 5.332551 5.231806 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724543 3.582690 2.532715 3.619720 3.661284 28 C 4.385762 4.722856 3.806967 4.766733 4.653829 29 C 4.687429 5.082012 4.350900 5.121834 5.092991 30 C 4.351269 4.392920 3.848364 4.420314 4.634083 31 C 3.660247 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211507 6.628395 7.627682 33 H 1.081162 2.855834 3.585851 4.860541 5.904533 34 H 4.398156 2.662017 1.921868 2.469773 3.061720 35 H 4.898876 2.735719 2.167480 1.093485 2.153864 36 H 8.125490 5.740516 5.870851 4.948534 5.668837 37 H 8.625471 6.561890 6.816773 6.309112 7.040277 38 H 10.098965 8.346827 8.551144 8.270992 8.856979 39 H 8.615662 7.279890 6.927882 7.069098 7.210629 40 H 6.837749 5.136410 4.613932 4.607230 4.787282 41 H 4.019429 3.824103 2.724671 3.859930 3.813248 42 H 5.519603 6.130019 5.434767 6.172652 6.057064 43 H 4.996354 5.073721 4.697679 5.095524 5.347244 44 H 2.718740 1.091196 2.188471 2.810003 4.220994 45 H 3.299558 1.091388 2.176342 2.732618 4.175843 46 H 6.069159 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511144 2.170116 1.092910 48 H 5.863049 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749116 10.280738 6.755625 27 C 4.868212 7.229870 6.544557 10.511699 7.359633 28 C 6.122551 8.522672 7.897233 11.845924 8.739210 29 C 6.573673 8.983932 8.545518 12.897393 9.538583 30 C 5.869204 8.214727 7.958902 12.719309 9.088072 31 C 4.527935 6.853058 6.606901 11.479756 7.760382 32 H 6.768698 7.947567 7.061818 8.905536 7.158317 33 H 5.721197 7.616158 7.214119 11.288142 8.079306 34 H 2.422901 4.170343 3.155135 7.093129 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862920 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050823 9.622082 13.914802 10.608963 43 H 6.515103 8.776848 8.662130 13.614709 9.866077 44 H 3.376583 5.133026 5.001298 9.872368 6.121699 45 H 2.554309 3.921060 3.532129 8.118771 4.475666 46 H 2.763849 4.791628 4.182425 8.565469 5.078070 47 H 2.689319 4.480374 4.393033 9.430288 5.579061 48 H 3.434345 5.703682 5.399192 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029853 9.069997 9.021703 7.912348 6.702385 27 C 8.693038 9.599572 9.351458 8.128486 7.044648 28 C 10.075795 10.982464 10.709933 9.465123 8.405895 29 C 10.838906 11.845225 11.698923 10.508760 9.368178 30 C 10.323014 11.429365 11.445987 10.350494 9.120785 31 C 8.969692 10.099961 10.178105 9.135048 7.873458 32 H 7.941616 8.390490 8.112784 7.341046 6.832593 33 H 9.098846 10.063527 10.119927 9.215079 8.157200 34 H 5.100709 5.995095 5.839870 4.721993 3.527759 35 H 6.800804 8.069979 8.397398 7.540823 6.166303 36 H 2.928276 4.248909 5.272157 5.287111 4.290833 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243794 9.035674 8.656315 7.381274 6.398764 42 H 11.916187 12.911451 12.736225 11.525480 10.406903 43 H 11.054678 12.213231 12.312800 11.263149 10.000800 44 H 7.088526 8.245612 8.554958 7.776863 6.541022 45 H 5.419314 6.517949 6.812215 6.091249 4.901666 46 H 6.433148 7.420163 7.299489 6.144462 4.914607 47 H 6.774074 7.930460 8.086531 7.124216 5.812746 48 H 7.825948 8.928224 8.927640 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616422 5.599629 6.417019 7.180019 7.193863 33 H 3.148704 3.672830 4.081439 4.071327 3.593893 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294805 8.306130 9.593837 10.024558 9.210674 37 H 8.335389 9.139821 10.509626 11.159130 10.518781 38 H 10.049420 10.624570 12.009679 12.843067 12.381099 39 H 8.133778 8.164795 9.447014 10.583104 10.566910 40 H 5.881140 6.106782 7.445556 8.456893 8.301517 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321365 3.651430 4.732405 5.437926 5.220940 47 H 4.003988 4.723032 5.635117 5.956179 5.402027 48 H 2.662833 3.187475 3.923729 4.232046 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461398 0.000000 33 H 3.094384 4.161930 0.000000 34 H 4.431121 5.027102 4.973604 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850982 8.752863 8.539069 5.212962 5.205184 37 H 9.142019 8.404833 9.278383 5.630769 6.814911 38 H 11.035623 9.150810 10.906247 7.019735 8.938905 39 H 9.428988 7.387152 9.488318 5.010010 8.078555 40 H 7.113622 6.460447 7.566493 2.739796 5.624301 41 H 3.368901 5.262059 4.237045 3.170741 4.520414 42 H 3.389606 7.959833 4.838297 6.929723 6.060564 43 H 2.135761 7.983215 4.096214 6.552580 4.572748 44 H 2.806687 5.154058 2.676423 3.641913 2.556706 45 H 4.104505 4.599344 3.786183 2.555167 3.024887 46 H 4.246018 7.406212 6.245684 2.639174 3.062187 47 H 4.424281 8.587438 6.821970 3.870537 2.512197 48 H 3.062406 7.870332 5.725504 3.736734 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305411 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305556 0.000000 40 H 4.763519 4.299983 4.958066 2.472565 0.000000 41 H 8.202636 8.801432 10.082440 7.315651 5.415759 42 H 11.087560 12.242256 13.914600 11.558297 9.475456 43 H 9.723635 11.167264 13.133744 11.531774 9.223254 44 H 6.023671 7.103598 9.054942 8.290247 6.096506 45 H 4.826184 5.526001 7.338637 6.660571 4.587171 46 H 5.803034 6.868177 8.444828 6.372293 4.036965 47 H 5.371082 6.958195 8.858600 7.544209 5.157730 48 H 6.700419 8.105694 9.917318 8.081540 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393067 6.056206 4.762104 4.404145 47 H 4.891493 6.870118 5.981904 4.903615 4.822735 48 H 3.550661 5.128920 4.541797 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563575897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000029 -0.000006 0.000011 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 707. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2788 366. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 0.000000622 0.000000231 2 9 0.000000270 0.000001100 0.000000669 3 9 -0.000000381 0.000000478 -0.000000039 4 8 -0.000000157 0.000000006 -0.000000169 5 7 0.000000705 -0.000000105 0.000000289 6 7 0.000000676 -0.000000526 0.000000359 7 7 0.000000868 -0.000000436 0.000000417 8 7 -0.000000235 0.000000046 -0.000000113 9 7 -0.000000466 -0.000002051 -0.000001154 10 6 0.000000852 -0.000000821 0.000000314 11 6 0.000000853 0.000000007 0.000000622 12 6 0.000000475 0.000000106 0.000000389 13 6 0.000000085 0.000000348 0.000000182 14 6 -0.000000146 0.000000642 0.000000135 15 6 -0.000000546 0.000000769 -0.000000087 16 6 -0.000000054 0.000000385 0.000000049 17 6 -0.000000026 0.000000186 0.000000056 18 6 -0.000000197 -0.000000110 -0.000000157 19 6 -0.000000347 -0.000001779 -0.000000920 20 6 -0.000000230 -0.000000516 -0.000000341 21 6 -0.000000060 -0.000000729 -0.000000334 22 6 -0.000000101 -0.000001108 -0.000000562 23 6 -0.000000412 -0.000001278 -0.000000771 24 6 -0.000000479 -0.000001150 -0.000000787 25 6 -0.000000352 -0.000000785 -0.000000546 26 6 0.000000024 0.000000543 0.000000282 27 6 -0.000000150 0.000000418 0.000000025 28 6 -0.000000180 0.000000609 0.000000106 29 6 -0.000000045 0.000000977 0.000000379 30 6 0.000000155 0.000001135 0.000000476 31 6 0.000000175 0.000000921 0.000000465 32 1 0.000000939 -0.000001052 0.000000235 33 1 0.000000859 0.000000222 0.000000713 34 1 -0.000000174 -0.000000123 -0.000000132 35 1 -0.000000030 0.000000898 0.000000348 36 1 0.000000003 0.000000157 0.000000055 37 1 0.000000055 -0.000000533 -0.000000180 38 1 -0.000000041 -0.000001248 -0.000000548 39 1 -0.000000603 -0.000001317 -0.000000930 40 1 -0.000000502 -0.000000608 -0.000000600 41 1 -0.000000264 0.000000128 -0.000000135 42 1 -0.000000067 0.000001128 0.000000418 43 1 0.000000240 0.000001411 0.000000738 44 1 0.000000612 0.000000455 0.000000575 45 1 0.000000475 0.000000032 0.000000368 46 1 -0.000000723 0.000000545 -0.000000286 47 1 -0.000000722 0.000000996 -0.000000093 48 1 -0.000000599 0.000001003 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000026 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= 2.09D-11 DEPred=-1.35D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.30712262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 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-1.07826 D48 -0.01180 -0.00000 0.00000 -0.00000 -0.00000 -0.01180 D49 -3.13816 -0.00000 0.00000 -0.00000 -0.00000 -3.13816 D50 2.06941 0.00000 0.00000 -0.00000 -0.00000 2.06941 D51 -1.05695 0.00000 0.00000 -0.00000 -0.00000 -1.05695 D52 -2.11145 -0.00000 0.00000 -0.00000 -0.00000 -2.11145 D53 1.04538 -0.00000 0.00000 -0.00000 -0.00000 1.04538 D54 1.00736 -0.00000 0.00000 0.00000 0.00000 1.00736 D55 3.10232 -0.00000 0.00000 0.00000 0.00000 3.10232 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13030 0.00000 0.00000 0.00000 0.00000 -1.13030 D58 0.96465 0.00000 0.00000 0.00000 0.00000 0.96465 D59 3.05525 0.00000 0.00000 0.00000 0.00000 3.05525 D60 3.08705 -0.00000 0.00000 0.00000 0.00000 3.08705 D61 -1.10118 0.00000 0.00000 0.00000 0.00000 -1.10118 D62 0.98942 -0.00000 0.00000 0.00000 0.00000 0.98942 D63 2.36326 -0.00000 0.00000 -0.00001 -0.00001 2.36325 D64 -0.80571 -0.00000 0.00000 -0.00000 -0.00000 -0.80571 D65 -1.77092 -0.00000 0.00000 -0.00001 -0.00001 -1.77092 D66 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-0.00000 -0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.310371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976749 6.695597 2 9 0 -1.994332 10.815297 2.800160 3 9 0 2.387437 9.359505 -0.035672 4 8 0 1.081008 8.426308 4.480075 5 7 0 1.111718 11.204394 5.090344 6 7 0 2.122925 10.931873 5.939918 7 7 0 2.690433 12.624089 4.552355 8 7 0 -0.489788 7.380848 6.490491 9 7 0 3.765619 4.212184 11.970148 10 6 0 3.042697 11.807999 5.577969 11 6 0 1.467060 12.210281 4.272050 12 6 0 -0.110324 10.433974 5.116348 13 6 0 -0.055212 9.193690 4.184461 14 6 0 -1.352947 8.342991 4.379185 15 6 0 -1.366347 7.119118 3.456258 16 6 0 -1.476124 7.894297 5.808609 17 6 0 -2.183972 7.277373 8.050631 18 6 0 -0.864729 7.031733 7.769226 19 6 0 2.980441 4.692235 11.259922 20 6 0 0.122832 6.437034 8.679356 21 6 0 -0.115410 6.360095 10.059239 22 6 0 0.815454 5.786419 10.908635 23 6 0 2.015155 5.281925 10.387160 24 6 0 2.268654 5.359962 9.011455 25 6 0 1.327997 5.933002 8.170795 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978594 28 6 0 1.300304 9.719491 0.666066 29 6 0 0.336651 10.505361 0.054534 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894625 10.438574 2.108513 32 1 0 4.000348 11.863026 6.078366 33 1 0 0.811838 12.606951 3.508999 34 1 0 0.897434 7.979329 5.329611 35 1 0 -2.211482 8.977551 4.142628 36 1 0 -2.733963 7.070048 8.957438 37 1 0 -1.029294 6.766732 10.479633 38 1 0 0.623723 5.733876 11.974877 39 1 0 3.197007 4.969312 8.608653 40 1 0 1.518824 5.987095 7.104858 41 1 0 1.958422 8.674989 2.423762 42 1 0 0.460290 10.822971 -0.974646 43 1 0 -1.568517 11.481842 0.371004 44 1 0 -0.941633 11.084348 4.839496 45 1 0 -0.251107 10.109704 6.148897 46 1 0 -0.485587 6.498867 3.638246 47 1 0 -2.260923 6.517502 3.635829 48 1 0 -1.365835 7.427485 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792659 0.000000 5 N 5.441515 3.878644 5.595276 2.844492 0.000000 6 N 5.931754 5.179138 6.184658 3.081329 1.348549 7 N 7.626894 5.318734 5.639088 4.496314 2.190275 8 N 2.553697 5.260954 7.401643 2.757201 4.375470 9 N 9.342770 12.683328 13.135221 9.003731 10.161983 10 C 7.212073 5.837238 6.159339 4.060718 2.081057 11 C 6.590531 4.011693 5.246950 3.809299 1.344500 12 C 4.083907 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842909 15 C 3.712538 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334060 9.519526 4.972829 5.919997 18 C 2.540625 6.346887 8.769922 4.068076 5.337963 19 C 8.183118 11.567533 12.236238 7.969785 9.163189 20 C 3.979654 7.629975 9.466836 4.744394 6.048688 21 C 4.695208 8.722006 10.824414 6.068585 7.047197 22 C 6.069209 9.946451 11.619636 6.954561 7.955799 23 C 6.759192 10.210620 11.198245 6.756732 7.996755 24 C 6.292589 9.301286 9.892471 5.598785 7.132391 25 C 4.977815 7.982380 8.955972 4.460828 6.109298 26 C 5.260946 2.372442 3.624015 2.357488 3.010148 27 C 6.418413 3.621645 2.346607 2.648171 3.654681 28 C 7.588211 4.075509 1.343088 4.033246 4.670624 29 C 7.835509 3.614970 2.350925 4.945901 5.142835 30 C 6.922659 2.342237 3.607737 4.796067 4.704444 31 C 5.602348 1.352646 4.066185 3.684650 3.674671 32 H 7.999577 6.912348 6.800776 4.784152 3.123167 33 H 6.771551 3.403978 5.058963 4.300374 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241020 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244723 10.599358 6.036574 6.843719 37 H 4.419060 8.734786 11.356415 6.572843 7.302137 38 H 6.765843 10.809740 12.669222 7.976864 8.806901 39 H 7.118190 9.739822 9.729006 5.785623 7.456754 40 H 4.922033 7.360993 7.944483 3.609838 5.607514 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111787 43 H 7.364436 2.554682 4.507690 5.765478 5.434409 44 H 4.146598 2.310726 6.150208 3.359381 2.072097 45 H 3.494407 3.840668 6.765620 2.719067 2.043569 46 H 4.204348 4.648685 5.471307 2.622580 5.177060 47 H 3.462167 4.386394 6.569943 3.940151 5.954600 48 H 4.608856 3.467870 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442879 6.431310 0.000000 9 N 9.176946 11.266757 7.627291 0.000000 10 C 1.320828 1.357194 5.736795 9.953843 0.000000 11 C 2.201424 1.321532 5.663405 11.336385 2.085638 12 C 2.431784 3.599852 3.369546 10.035346 3.470243 13 C 3.293507 4.409257 2.965304 10.001554 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734169 6.925576 3.169137 10.357300 6.776942 16 C 4.711397 6.427231 1.304397 8.888105 5.982475 17 C 6.029912 8.036488 2.305430 7.756006 7.345659 18 C 5.242474 7.366266 1.377543 6.858406 6.548458 19 C 8.244444 10.391817 6.482176 1.162487 9.106183 20 C 5.631027 7.867932 2.461142 5.389728 6.855033 21 C 6.548290 8.799781 3.730691 4.829853 7.728847 22 C 7.271404 9.522162 4.875024 3.508347 8.344821 23 C 7.191069 9.402569 5.085690 2.591201 8.171524 24 C 6.364100 8.533992 4.248322 3.508869 7.346098 25 C 5.531494 7.727870 2.867755 4.830973 6.646693 26 C 4.017561 4.363368 4.421440 11.335008 4.647092 27 C 4.389673 4.473327 5.177429 11.500560 4.769583 28 C 5.473581 5.047018 6.526684 12.813683 5.614676 29 C 6.165260 5.500880 7.201883 13.904811 6.287120 30 C 5.906968 5.407477 6.683474 13.777983 6.194160 31 C 4.901899 4.858135 5.358666 12.559365 5.423556 32 H 2.100222 2.150303 6.357759 9.659378 1.081906 33 H 3.230202 2.148954 6.155947 12.279576 3.145742 34 H 3.254507 5.039124 1.905310 8.155648 4.395743 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899890 8.926152 3.349440 7.712871 8.199927 37 H 6.920541 9.125657 4.072034 5.633697 8.125380 38 H 8.104783 10.336351 5.833603 3.491000 9.146958 39 H 6.620267 8.677891 4.888208 3.492308 7.481745 40 H 5.115941 7.206777 2.520816 5.645304 6.207778 41 H 4.181380 4.545563 4.920042 10.691870 4.576071 42 H 7.112483 6.226179 8.275212 14.906221 7.111671 43 H 6.703881 6.076765 7.445128 14.691531 6.962913 44 H 3.259708 3.955396 4.079934 10.964993 4.116297 45 H 2.521044 4.186136 2.760491 9.208789 3.749575 46 H 5.635031 6.959960 2.985499 9.629240 6.663197 47 H 6.634275 7.914944 3.468627 10.540141 7.738840 48 H 6.076771 6.932285 4.175761 11.318396 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207031 4.782694 4.811566 3.912246 4.669242 18 C 6.669695 4.379741 4.263791 3.667442 4.342919 19 C 10.375051 8.959012 8.918544 8.913519 9.256430 20 C 7.386587 5.359563 5.275882 4.929713 5.473906 21 C 8.379764 6.405364 6.522722 6.142181 6.763159 22 C 9.259311 7.483810 7.588285 7.339738 7.878723 23 C 9.257272 7.670901 7.619829 7.537241 7.927625 24 C 8.368475 6.824734 6.587693 6.593359 6.867902 25 C 7.390790 5.626469 5.332561 5.231808 5.558167 26 C 3.299842 2.514513 1.523586 2.534754 2.994815 27 C 3.724551 3.582690 2.532715 3.619721 3.661286 28 C 4.385768 4.722856 3.806966 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660246 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585858 4.860543 5.904540 34 H 4.398166 2.662018 1.921868 2.469772 3.061719 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125481 5.740509 5.870849 4.948534 5.668841 37 H 8.625433 6.561859 6.816755 6.309106 7.040283 38 H 10.098939 8.346806 8.551131 8.270989 8.856983 39 H 8.615711 7.279915 6.927898 7.069101 7.210620 40 H 6.837801 5.136441 4.613952 4.607234 4.787271 41 H 4.019440 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434766 6.172652 6.057066 43 H 4.996350 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069167 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715869 1.402410 22 C 5.975346 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511700 7.359633 28 C 6.122551 8.522672 7.897233 11.845925 8.739209 29 C 6.573673 8.983931 8.545518 12.897394 9.538582 30 C 5.869204 8.214725 7.958901 12.719310 9.088071 31 C 4.527934 6.853056 6.606900 11.479757 7.760381 32 H 6.768702 7.947570 7.061825 8.905559 7.158329 33 H 5.721196 7.616148 7.214116 11.288152 8.079307 34 H 2.422901 4.170343 3.155134 7.093130 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407309 40 H 3.779867 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746003 6.892770 42 H 7.638022 10.050822 9.622082 13.914803 10.608962 43 H 6.515102 8.776846 8.662129 13.614709 9.866076 44 H 3.376579 5.133016 5.001292 9.872368 6.121694 45 H 2.554308 3.921054 3.532124 8.118771 4.475663 46 H 2.763849 4.791631 4.182426 8.565466 5.078069 47 H 2.689320 4.480380 4.393035 9.430285 5.579061 48 H 3.434345 5.703685 5.399192 10.233746 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029844 9.069990 9.021704 7.912357 6.702395 27 C 8.693030 9.599565 9.351458 8.128495 7.044658 28 C 10.075787 10.982457 10.709933 9.465132 8.405904 29 C 10.838898 11.845217 11.698923 10.508768 9.368186 30 C 10.323005 11.429358 11.445987 10.350502 9.120794 31 C 8.969682 10.099954 10.178106 9.135056 7.873467 32 H 7.941604 8.390483 8.112804 7.341092 6.832635 33 H 9.098827 10.063513 10.119934 9.215107 8.157227 34 H 5.100701 5.995088 5.839870 4.722002 3.527770 35 H 6.800800 8.069977 8.397398 7.540826 6.166305 36 H 2.928280 4.248911 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243786 9.035667 8.656315 7.381284 6.398774 42 H 11.916179 12.911444 12.736225 11.525488 10.406911 43 H 11.054669 12.213224 12.312800 11.263156 10.000808 44 H 7.088507 8.245596 8.554957 7.776875 6.541035 45 H 5.419295 6.517933 6.812214 6.091263 4.901681 46 H 6.433151 7.420165 7.299486 6.144454 4.914599 47 H 6.774082 7.930466 8.086529 7.124206 5.812736 48 H 7.825950 8.928225 8.927637 7.816059 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616415 5.599619 6.417006 7.180005 7.193851 33 H 3.148715 3.672848 4.081457 4.071340 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335372 9.139805 10.509610 11.159115 10.518764 38 H 10.049408 10.624558 12.009667 12.843055 12.381087 39 H 8.133794 8.164811 9.447030 10.583120 10.566925 40 H 5.881159 6.106802 7.445574 8.456910 8.301533 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651433 4.732408 5.437928 5.220942 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923730 4.232047 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461390 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027108 4.973615 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850980 8.752865 8.539057 5.212961 5.205185 37 H 9.142002 8.404800 9.278344 5.630754 6.814905 38 H 11.035611 9.150789 10.906220 7.019725 8.938901 39 H 9.429003 7.387220 9.488363 5.010025 8.078559 40 H 7.113639 6.460513 7.566540 2.739821 5.624306 41 H 3.368901 5.262050 4.237065 3.170741 4.520414 42 H 3.389606 7.959818 4.838310 6.929723 6.060564 43 H 2.135761 7.983203 4.096215 6.552580 4.572748 44 H 2.806689 5.154059 2.676417 3.641913 2.556704 45 H 4.104506 4.599346 3.786180 2.555166 3.024890 46 H 4.246020 7.406214 6.245695 2.639172 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062407 7.870329 5.725512 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305424 0.000000 38 H 4.707904 2.456626 0.000000 39 H 6.301679 4.959124 4.305556 0.000000 40 H 4.763511 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801417 10.082428 7.315669 5.415780 42 H 11.087559 12.242240 13.914588 11.558312 9.475472 43 H 9.723633 11.167247 13.133732 11.531788 9.223270 44 H 6.023661 7.103565 9.054919 8.290269 6.096532 45 H 4.826177 5.525967 7.338613 6.660595 4.587202 46 H 5.803037 6.868183 8.444832 6.372282 4.036950 47 H 5.371088 6.958209 8.858610 7.544194 5.157710 48 H 6.700422 8.105697 9.917320 8.081533 5.697118 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562571 7.194422 6.082958 1.772368 0.000000 46 H 3.490510 6.393070 6.056208 4.762102 4.404145 47 H 4.891495 6.870120 5.981904 4.903613 4.822736 48 H 3.550662 5.128922 4.541798 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562203924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000016 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 557 188. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 0.000000640 0.000000239 2 9 0.000000361 0.000001073 0.000000638 3 9 -0.000000324 0.000000452 -0.000000078 4 8 -0.000000113 -0.000000024 -0.000000039 5 7 0.000000617 -0.000000179 0.000000512 6 7 0.000000634 -0.000000521 0.000000144 7 7 0.000001080 -0.000000422 0.000000535 8 7 -0.000000203 0.000000011 -0.000000104 9 7 -0.000000478 -0.000002047 -0.000001161 10 6 0.000000859 -0.000000685 0.000000342 11 6 0.000000801 -0.000000181 0.000000528 12 6 0.000000473 0.000000228 0.000000393 13 6 0.000000025 0.000000350 0.000000142 14 6 -0.000000179 0.000000625 0.000000141 15 6 -0.000000579 0.000000826 -0.000000076 16 6 -0.000000132 0.000000398 0.000000117 17 6 -0.000000064 0.000000162 0.000000049 18 6 -0.000000068 -0.000000086 -0.000000214 19 6 -0.000000227 -0.000001826 -0.000000816 20 6 -0.000000199 -0.000000542 -0.000000359 21 6 -0.000000114 -0.000000702 -0.000000402 22 6 -0.000000301 -0.000001067 -0.000000492 23 6 -0.000000339 -0.000001320 -0.000000811 24 6 -0.000000424 -0.000001117 -0.000000899 25 6 -0.000000464 -0.000000696 -0.000000585 26 6 -0.000000001 0.000000573 0.000000187 27 6 -0.000000185 0.000000408 0.000000084 28 6 -0.000000174 0.000000614 0.000000124 29 6 -0.000000047 0.000000982 0.000000338 30 6 0.000000093 0.000001133 0.000000597 31 6 0.000000144 0.000000919 0.000000484 32 1 0.000000924 -0.000001059 0.000000222 33 1 0.000000847 0.000000244 0.000000658 34 1 -0.000000135 -0.000000130 -0.000000168 35 1 -0.000000009 0.000000894 0.000000340 36 1 -0.000000038 0.000000162 0.000000051 37 1 0.000000071 -0.000000590 -0.000000174 38 1 -0.000000054 -0.000001280 -0.000000501 39 1 -0.000000559 -0.000001303 -0.000000931 40 1 -0.000000466 -0.000000593 -0.000000550 41 1 -0.000000279 0.000000132 -0.000000144 42 1 -0.000000065 0.000001136 0.000000388 43 1 0.000000244 0.000001416 0.000000724 44 1 0.000000592 0.000000434 0.000000612 45 1 0.000000485 0.000000025 0.000000320 46 1 -0.000000708 0.000000541 -0.000000280 47 1 -0.000000698 0.000001004 -0.000000098 48 1 -0.000000598 0.000000984 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000039 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= -2.27D-11 DEPred=-5.31D-12 R= 4.28D+00 Trust test= 4.28D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.04766282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 -0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 -0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.302195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976747 6.695599 2 9 0 -1.994332 10.815305 2.800162 3 9 0 2.387425 9.359491 -0.035679 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111727 11.204389 5.090343 6 7 0 2.122925 10.931869 5.939929 7 7 0 2.690460 12.624063 4.552350 8 7 0 -0.489790 7.380855 6.490494 9 7 0 3.765627 4.212200 11.970150 10 6 0 3.042708 11.807983 5.577977 11 6 0 1.467086 12.210262 4.272040 12 6 0 -0.110321 10.433979 5.116346 13 6 0 -0.055214 9.193693 4.184461 14 6 0 -1.352951 8.342998 4.379188 15 6 0 -1.366358 7.119125 3.456261 16 6 0 -1.476127 7.894303 5.808612 17 6 0 -2.183976 7.277368 8.050631 18 6 0 -0.864731 7.031734 7.769227 19 6 0 2.980447 4.692247 11.259923 20 6 0 0.122831 6.437036 8.679357 21 6 0 -0.115431 6.360052 10.059234 22 6 0 0.815435 5.786380 10.908630 23 6 0 2.015159 5.281933 10.387161 24 6 0 2.268677 5.360014 9.011463 25 6 0 1.328018 5.933050 8.170802 26 6 0 0.069224 9.646552 2.735065 27 6 0 1.185621 9.289122 1.978590 28 6 0 1.300295 9.719483 0.666061 29 6 0 0.336644 10.505356 0.054531 30 6 0 -0.781843 10.868903 0.796897 31 6 0 -0.894628 10.438577 2.108513 32 1 0 4.000355 11.863007 6.078381 33 1 0 0.811875 12.606929 3.508977 34 1 0 0.897431 7.979332 5.329612 35 1 0 -2.211485 8.977561 4.142634 36 1 0 -2.733969 7.070041 8.957436 37 1 0 -1.029333 6.766651 10.479625 38 1 0 0.623688 5.733802 11.974867 39 1 0 3.197048 4.969400 8.608664 40 1 0 1.518861 5.987175 7.104869 41 1 0 1.958413 8.674980 2.423758 42 1 0 0.460281 10.822963 -0.974651 43 1 0 -1.568520 11.481844 0.371004 44 1 0 -0.941626 11.084358 4.839492 45 1 0 -0.251107 10.109711 6.148895 46 1 0 -0.485598 6.498872 3.638247 47 1 0 -2.260933 6.517511 3.635836 48 1 0 -1.365848 7.427492 2.407928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916612 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634307 4.241120 4.792660 0.000000 5 N 5.441524 3.878649 5.595280 2.844486 0.000000 6 N 5.931755 5.179143 6.184677 3.081332 1.348549 7 N 7.626905 5.318744 5.639085 4.496299 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375464 9 N 9.342771 12.683327 13.135219 9.003730 10.161970 10 C 7.212077 5.837246 6.159355 4.060713 2.081057 11 C 6.590545 4.011701 5.246938 3.809283 1.344500 12 C 4.083918 3.009919 5.825515 2.419677 1.444856 13 C 4.031221 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874923 2.437470 3.842908 15 C 3.712532 3.806121 5.594977 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930353 4.262578 17 C 1.713029 6.334065 9.519525 4.972831 5.920005 18 C 2.540625 6.346890 8.769922 4.068077 5.337964 19 C 8.183119 11.567533 12.236236 7.969784 9.163178 20 C 3.979654 7.629977 9.466836 4.744395 6.048685 21 C 4.695206 8.722022 10.824425 6.068599 7.047226 22 C 6.069208 9.946463 11.619646 6.954573 7.955820 23 C 6.759194 10.210620 11.198243 6.756731 7.996746 24 C 6.292591 9.301274 9.892456 5.598769 7.132351 25 C 4.977818 7.982367 8.955957 4.460810 6.109257 26 C 5.260949 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033247 4.670629 29 C 7.835510 3.614970 2.350925 4.945901 5.142841 30 C 6.922663 2.342237 3.607737 4.796067 4.704449 31 C 5.602352 1.352646 4.066185 3.684650 3.674676 32 H 7.999578 6.912357 6.800800 4.784150 3.123167 33 H 6.771571 3.403987 5.058933 4.300354 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241013 35 H 2.843641 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244728 10.599357 6.036576 6.843728 37 H 4.419058 8.734814 11.356438 6.572869 7.302193 38 H 6.765841 10.809760 12.669239 7.976883 8.806939 39 H 7.118194 9.739800 9.728980 5.785595 7.456690 40 H 4.922038 7.360968 7.944454 3.609798 5.607441 41 H 6.555248 4.510749 2.588713 2.249471 3.771666 42 H 8.869206 4.502709 2.595632 5.990265 6.111793 43 H 7.364440 2.554682 4.507690 5.765478 5.434416 44 H 4.146615 2.310724 6.150207 3.359381 2.072098 45 H 3.494416 3.840665 6.765622 2.719068 2.043568 46 H 4.204342 4.648683 5.471301 2.622581 5.177057 47 H 3.462157 4.386394 6.569939 3.940152 5.954599 48 H 4.608850 3.467868 4.877591 3.358350 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442870 6.431300 0.000000 9 N 9.176927 11.266729 7.627292 0.000000 10 C 1.320828 1.357194 5.736784 9.953814 0.000000 11 C 2.201424 1.321532 5.663398 11.336366 2.085638 12 C 2.431783 3.599852 3.369546 10.035344 3.470243 13 C 3.293511 4.409252 2.965303 10.001553 4.286435 14 C 4.606504 5.891237 2.475556 10.044204 5.724075 15 C 5.734171 6.925570 3.169139 10.357306 6.776941 16 C 4.711393 6.427228 1.304398 8.888106 5.982470 17 C 6.029912 8.036495 2.305430 7.756008 7.345660 18 C 5.242468 7.366263 1.377543 6.858407 6.548451 19 C 8.244426 10.391792 6.482177 1.162487 9.106156 20 C 5.631018 7.867922 2.461142 5.389729 6.855021 21 C 6.548314 8.799808 3.730695 4.829853 7.728871 22 C 7.271422 9.522180 4.875027 3.508347 8.344837 23 C 7.191054 9.402548 5.085691 2.591201 8.171501 24 C 6.364050 8.533932 4.248320 3.508870 7.346037 25 C 5.531443 7.727813 2.867752 4.830974 6.646634 26 C 4.017572 4.363367 4.421439 11.335007 4.647100 27 C 4.389689 4.473322 5.177428 11.500559 4.769594 28 C 5.473599 5.047018 6.526683 12.813682 5.614691 29 C 6.165276 5.500886 7.201883 13.904809 6.287136 30 C 5.906981 5.407486 6.683474 13.777981 6.194174 31 C 4.901909 4.858142 5.358667 12.559364 5.423566 32 H 2.100222 2.150303 6.357745 9.659342 1.081906 33 H 3.230202 2.148954 6.155941 12.279559 3.145742 34 H 3.254504 5.039108 1.905309 8.155647 4.395733 35 H 5.082981 6.123227 3.320565 10.940957 6.138245 36 H 6.899890 8.926162 3.349440 7.712875 8.199929 37 H 6.920594 9.125718 4.072042 5.633696 8.125436 38 H 8.104819 10.336392 5.833607 3.491000 9.146996 39 H 6.620190 8.677798 4.888203 3.492309 7.481651 40 H 5.115855 7.206683 2.520809 5.645303 6.207682 41 H 4.181396 4.545553 4.920041 10.691868 4.576079 42 H 7.112500 6.226186 8.275211 14.906219 7.111689 43 H 6.703892 6.076778 7.445128 14.691530 6.962928 44 H 3.259706 3.955400 4.079938 10.964993 4.116298 45 H 2.521039 4.186136 2.760492 9.208790 3.749573 46 H 5.635033 6.959949 2.985503 9.629247 6.663194 47 H 6.634276 7.914939 3.468629 10.540146 7.738838 48 H 6.076777 6.932281 4.175763 11.318402 6.976624 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380053 1.552339 0.000000 14 C 4.787465 2.541600 1.563881 0.000000 15 C 5.883330 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965571 2.518983 1.503247 2.479214 17 C 7.207042 4.782705 4.811570 3.912245 4.669237 18 C 6.669696 4.379747 4.263793 3.667443 4.342918 19 C 10.375034 8.959010 8.918544 8.913520 9.256435 20 C 7.386583 5.359567 5.275884 4.929714 5.473907 21 C 8.379793 6.405392 6.522737 6.142186 6.763154 22 C 9.259333 7.483833 7.588298 7.339742 7.878720 23 C 9.257258 7.670901 7.619829 7.537242 7.927629 24 C 8.368428 6.824711 6.587679 6.593357 6.867912 25 C 7.390743 5.626444 5.332545 5.231805 5.558177 26 C 3.299836 2.514513 1.523586 2.534754 2.994813 27 C 3.724539 3.582691 2.532715 3.619720 3.661283 28 C 4.385759 4.722857 3.806967 4.766732 4.653828 29 C 4.687429 5.082012 4.350900 5.121834 5.092989 30 C 4.351270 4.392920 3.848364 4.420313 4.634081 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855835 3.585847 4.860539 5.904529 34 H 4.398151 2.662017 1.921868 2.469773 3.061721 35 H 4.898876 2.735719 2.167480 1.093485 2.153864 36 H 8.125495 5.740521 5.870853 4.948533 5.668835 37 H 8.625493 6.561908 6.816783 6.309115 7.040274 38 H 10.098981 8.346840 8.551151 8.270994 8.856978 39 H 8.615635 7.279876 6.927873 7.069096 7.210634 40 H 6.837720 5.136391 4.613919 4.607227 4.787289 41 H 4.019423 3.824103 2.724671 3.859929 3.813247 42 H 5.519603 6.130019 5.434767 6.172651 6.057062 43 H 4.996357 5.073721 4.697679 5.095524 5.347243 44 H 2.718741 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069155 4.220269 2.783099 2.168432 1.092506 47 H 6.834493 4.706991 3.511144 2.170117 1.092910 48 H 5.863047 4.236843 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735051 6.607093 5.695924 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719450 3.025696 2.501347 3.715870 1.402411 22 C 5.975348 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942223 3.762451 2.451143 2.423824 25 C 4.158087 3.762411 2.485260 3.716555 1.401822 26 C 3.860722 6.240608 5.749116 10.280738 6.755625 27 C 4.868212 7.229870 6.544557 10.511699 7.359633 28 C 6.122551 8.522672 7.897233 11.845924 8.739209 29 C 6.573673 8.983933 8.545518 12.897393 9.538583 30 C 5.869204 8.214728 7.958902 12.719309 9.088072 31 C 4.527935 6.853059 6.606902 11.479757 7.760383 32 H 6.768696 7.947567 7.061815 8.905526 7.158312 33 H 5.721198 7.616164 7.214120 11.288138 8.079306 34 H 2.422901 4.170344 3.155135 7.093129 3.768219 35 H 2.118887 4.261908 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603779 2.939274 37 H 4.825929 2.737525 2.728300 4.581523 2.162659 38 H 6.862922 5.066084 4.646227 2.674004 3.406726 39 H 6.183358 5.881627 4.632054 2.674491 3.407310 40 H 3.779864 4.033617 2.685886 4.591029 2.151809 41 H 4.884952 7.125617 6.264538 9.746001 6.892770 42 H 7.638022 10.050823 9.622082 13.914802 10.608963 43 H 6.515103 8.776849 8.662131 13.614709 9.866078 44 H 3.376586 5.133033 5.001302 9.872369 6.121702 45 H 2.554310 3.921065 3.532132 8.118773 4.475669 46 H 2.763849 4.791626 4.182425 8.565472 5.078071 47 H 2.689318 4.480371 4.393032 9.430290 5.579060 48 H 3.434345 5.703680 5.399192 10.233751 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029859 9.070002 9.021703 7.912343 6.702380 27 C 8.693043 9.599576 9.351458 8.128481 7.044642 28 C 10.075800 10.982468 10.709932 9.465118 8.405889 29 C 10.838911 11.845229 11.698923 10.508754 9.368173 30 C 10.323019 11.429370 11.445987 10.350489 9.120780 31 C 8.969697 10.099966 10.178106 9.135043 7.873453 32 H 7.941624 8.390496 8.112775 7.341022 6.832569 33 H 9.098858 10.063536 10.119924 9.215063 8.157185 34 H 5.100714 5.995099 5.839870 4.721988 3.527752 35 H 6.800805 8.069981 8.397399 7.540822 6.166301 36 H 2.928273 4.248907 5.272158 5.287114 4.290836 37 H 1.085021 2.132639 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243799 9.035678 8.656314 7.381268 6.398757 42 H 11.916192 12.911455 12.736225 11.525475 10.406898 43 H 11.054683 12.213236 12.312800 11.263144 10.000795 44 H 7.088538 8.245621 8.554960 7.776857 6.541015 45 H 5.419326 6.517958 6.812217 6.091242 4.901657 46 H 6.433146 7.420162 7.299491 6.144467 4.914612 47 H 6.774070 7.930456 8.086533 7.124222 5.812752 48 H 7.825947 8.928224 8.927642 7.816067 6.534599 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616425 5.599635 6.417027 7.180026 7.193869 33 H 3.148698 3.672821 4.081430 4.071321 3.593891 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294807 8.306130 9.593837 10.024558 9.210676 37 H 8.335399 9.139829 10.509635 11.159140 10.518790 38 H 10.049428 10.624577 12.009685 12.843074 12.381107 39 H 8.133769 8.164785 9.447004 10.583096 10.566902 40 H 5.881129 6.106770 7.445545 8.456883 8.301507 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321363 3.651428 4.732402 5.437923 5.220938 47 H 4.003988 4.723031 5.635116 5.956178 5.402026 48 H 2.662832 3.187474 3.923727 4.232044 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461402 0.000000 33 H 3.094383 4.161930 0.000000 34 H 4.431121 5.027099 4.973598 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850984 8.752862 8.539077 5.212963 5.205184 37 H 9.142029 8.404854 9.278406 5.630777 6.814915 38 H 11.035630 9.150825 10.906263 7.019741 8.938907 39 H 9.428980 7.387114 9.488293 5.010001 8.078552 40 H 7.113612 6.460410 7.566466 2.739782 5.624298 41 H 3.368901 5.262064 4.237035 3.170741 4.520414 42 H 3.389606 7.959842 4.838292 6.929723 6.060564 43 H 2.135761 7.983221 4.096214 6.552580 4.572749 44 H 2.806687 5.154058 2.676426 3.641913 2.556707 45 H 4.104505 4.599343 3.786184 2.555167 3.024885 46 H 4.246017 7.406212 6.245679 2.639175 3.062187 47 H 4.424280 8.587438 6.821968 3.870538 2.512197 48 H 3.062405 7.870334 5.725500 3.736736 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305404 0.000000 38 H 4.707896 2.456625 0.000000 39 H 6.301689 4.959123 4.305557 0.000000 40 H 4.763524 4.299983 4.958065 2.472565 0.000000 41 H 8.202635 8.801440 10.082446 7.315641 5.415746 42 H 11.087560 12.242265 13.914607 11.558288 9.475446 43 H 9.723636 11.167274 13.133751 11.531765 9.223245 44 H 6.023678 7.103618 9.054957 8.290234 6.096491 45 H 4.826189 5.526021 7.338651 6.660558 4.587153 46 H 5.803032 6.868174 8.444826 6.372301 4.036974 47 H 5.371078 6.958187 8.858594 7.544218 5.157741 48 H 6.700416 8.105692 9.917317 8.081545 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986478 4.529722 0.000000 45 H 4.562574 7.194422 6.082956 1.772368 0.000000 46 H 3.490504 6.393064 6.056204 4.762104 4.404146 47 H 4.891492 6.870117 5.981903 4.903616 4.822735 48 H 3.550660 5.128919 4.541795 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563681860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000025 -0.000007 0.000011 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3128 1504. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 0.000000622 0.000000233 2 9 0.000000262 0.000001102 0.000000673 3 9 -0.000000383 0.000000481 -0.000000039 4 8 -0.000000152 -0.000000000 -0.000000180 5 7 0.000000694 -0.000000088 0.000000243 6 7 0.000000743 -0.000000567 0.000000422 7 7 0.000000804 -0.000000488 0.000000450 8 7 -0.000000227 0.000000059 -0.000000149 9 7 -0.000000449 -0.000002060 -0.000001137 10 6 0.000000862 -0.000000785 0.000000282 11 6 0.000000902 0.000000089 0.000000593 12 6 0.000000425 0.000000091 0.000000400 13 6 0.000000079 0.000000305 0.000000178 14 6 -0.000000143 0.000000655 0.000000140 15 6 -0.000000543 0.000000765 -0.000000085 16 6 -0.000000024 0.000000400 0.000000014 17 6 -0.000000054 0.000000198 0.000000038 18 6 -0.000000222 -0.000000134 -0.000000086 19 6 -0.000000458 -0.000001716 -0.000001021 20 6 -0.000000218 -0.000000523 -0.000000307 21 6 -0.000000060 -0.000000728 -0.000000336 22 6 -0.000000022 -0.000001145 -0.000000589 23 6 -0.000000392 -0.000001290 -0.000000745 24 6 -0.000000472 -0.000001165 -0.000000699 25 6 -0.000000335 -0.000000793 -0.000000544 26 6 0.000000017 0.000000557 0.000000282 27 6 -0.000000139 0.000000419 0.000000011 28 6 -0.000000178 0.000000606 0.000000125 29 6 -0.000000049 0.000000982 0.000000381 30 6 0.000000165 0.000001134 0.000000462 31 6 0.000000179 0.000000917 0.000000470 32 1 0.000000922 -0.000001060 0.000000228 33 1 0.000000858 0.000000205 0.000000726 34 1 -0.000000182 -0.000000114 -0.000000132 35 1 -0.000000032 0.000000898 0.000000348 36 1 0.000000019 0.000000158 0.000000053 37 1 0.000000057 -0.000000522 -0.000000180 38 1 -0.000000037 -0.000001237 -0.000000557 39 1 -0.000000618 -0.000001322 -0.000000931 40 1 -0.000000509 -0.000000613 -0.000000615 41 1 -0.000000263 0.000000129 -0.000000139 42 1 -0.000000067 0.000001127 0.000000419 43 1 0.000000238 0.000001411 0.000000741 44 1 0.000000606 0.000000457 0.000000563 45 1 0.000000478 0.000000034 0.000000388 46 1 -0.000000722 0.000000545 -0.000000286 47 1 -0.000000720 0.000001000 -0.000000092 48 1 -0.000000598 0.000001006 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000039 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= 1.36D-12 DEPred=-1.30D-11 R=-1.05D-01 Trust test=-1.05D-01 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.98859318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.259521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976750 6.695598 2 9 0 -1.994332 10.815297 2.800160 3 9 0 2.387437 9.359505 -0.035672 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111718 11.204394 5.090343 6 7 0 2.122926 10.931874 5.939916 7 7 0 2.690432 12.624091 4.552353 8 7 0 -0.489788 7.380848 6.490491 9 7 0 3.765618 4.212182 11.970149 10 6 0 3.042698 11.808001 5.577966 11 6 0 1.467059 12.210282 4.272050 12 6 0 -0.110324 10.433974 5.116348 13 6 0 -0.055211 9.193690 4.184461 14 6 0 -1.352947 8.342991 4.379185 15 6 0 -1.366347 7.119118 3.456259 16 6 0 -1.476124 7.894298 5.808609 17 6 0 -2.183972 7.277373 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980440 4.692233 11.259922 20 6 0 0.122832 6.437034 8.679357 21 6 0 -0.115411 6.360093 10.059239 22 6 0 0.815453 5.786417 10.908636 23 6 0 2.015155 5.281924 10.387160 24 6 0 2.268654 5.359962 9.011456 25 6 0 1.327998 5.933003 8.170795 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978594 28 6 0 1.300304 9.719491 0.666066 29 6 0 0.336651 10.505361 0.054534 30 6 0 -0.781839 10.868902 0.796898 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000349 11.863028 6.078362 33 1 0 0.811836 12.606952 3.508999 34 1 0 0.897434 7.979329 5.329612 35 1 0 -2.211482 8.977551 4.142628 36 1 0 -2.733963 7.070049 8.957438 37 1 0 -1.029295 6.766729 10.479633 38 1 0 0.623721 5.733872 11.974877 39 1 0 3.197008 4.969313 8.608654 40 1 0 1.518825 5.987097 7.104858 41 1 0 1.958422 8.674989 2.423762 42 1 0 0.460290 10.822971 -0.974646 43 1 0 -1.568517 11.481841 0.371004 44 1 0 -0.941633 11.084348 4.839497 45 1 0 -0.251106 10.109704 6.148898 46 1 0 -0.485587 6.498867 3.638247 47 1 0 -2.260922 6.517503 3.635830 48 1 0 -1.365834 7.427485 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792659 0.000000 5 N 5.441515 3.878644 5.595276 2.844492 0.000000 6 N 5.931755 5.179138 6.184656 3.081329 1.348549 7 N 7.626895 5.318733 5.639087 4.496315 2.190275 8 N 2.553697 5.260954 7.401643 2.757202 4.375470 9 N 9.342770 12.683329 13.135222 9.003732 10.161985 10 C 7.212074 5.837236 6.159337 4.060719 2.081057 11 C 6.590531 4.011691 5.246951 3.809301 1.344500 12 C 4.083907 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842909 15 C 3.712538 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334060 9.519526 4.972829 5.919998 18 C 2.540625 6.346887 8.769923 4.068077 5.337964 19 C 8.183118 11.567534 12.236239 7.969786 9.163191 20 C 3.979654 7.629975 9.466837 4.744395 6.048689 21 C 4.695208 8.722007 10.824415 6.068586 7.047200 22 C 6.069209 9.946451 11.619637 6.954562 7.955802 23 C 6.759192 10.210620 11.198245 6.756733 7.996757 24 C 6.292589 9.301286 9.892471 5.598785 7.132392 25 C 4.977815 7.982380 8.955972 4.460828 6.109298 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648171 3.654681 28 C 7.588211 4.075509 1.343088 4.033246 4.670624 29 C 7.835508 3.614970 2.350925 4.945901 5.142834 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602348 1.352646 4.066185 3.684650 3.674670 32 H 7.999579 6.912347 6.800774 4.784153 3.123167 33 H 6.771551 3.403977 5.058965 4.300376 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241020 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244723 10.599358 6.036574 6.843720 37 H 4.419060 8.734787 11.356417 6.572845 7.302141 38 H 6.765843 10.809741 12.669223 7.976866 8.806905 39 H 7.118191 9.739822 9.729006 5.785623 7.456754 40 H 4.922033 7.360992 7.944483 3.609837 5.607513 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111787 43 H 7.364436 2.554682 4.507690 5.765478 5.434409 44 H 4.146597 2.310726 6.150209 3.359381 2.072097 45 H 3.494408 3.840669 6.765620 2.719067 2.043569 46 H 4.204348 4.648685 5.471307 2.622580 5.177061 47 H 3.462167 4.386394 6.569943 3.940151 5.954600 48 H 4.608856 3.467870 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442881 6.431311 0.000000 9 N 9.176949 11.266762 7.627291 0.000000 10 C 1.320828 1.357194 5.736797 9.953847 0.000000 11 C 2.201424 1.321532 5.663406 11.336389 2.085638 12 C 2.431784 3.599852 3.369546 10.035347 3.470243 13 C 3.293507 4.409257 2.965304 10.001554 4.286434 14 C 4.606505 5.891240 2.475556 10.044203 5.724077 15 C 5.734169 6.925576 3.169137 10.357300 6.776942 16 C 4.711398 6.427231 1.304397 8.888105 5.982476 17 C 6.029914 8.036489 2.305430 7.756007 7.345661 18 C 5.242476 7.366268 1.377543 6.858406 6.548460 19 C 8.244447 10.391822 6.482176 1.162487 9.106188 20 C 5.631030 7.867935 2.461142 5.389728 6.855036 21 C 6.548294 8.799785 3.730692 4.829853 7.728852 22 C 7.271409 9.522166 4.875025 3.508347 8.344826 23 C 7.191073 9.402573 5.085690 2.591201 8.171528 24 C 6.364101 8.533994 4.248322 3.508869 7.346101 25 C 5.531495 7.727872 2.867755 4.830973 6.646695 26 C 4.017560 4.363367 4.421440 11.335009 4.647091 27 C 4.389672 4.473326 5.177429 11.500561 4.769582 28 C 5.473580 5.047017 6.526684 12.813685 5.614674 29 C 6.165259 5.500879 7.201883 13.904812 6.287118 30 C 5.906967 5.407476 6.683474 13.777983 6.194158 31 C 4.901898 4.858134 5.358667 12.559366 5.423554 32 H 2.100222 2.150303 6.357760 9.659384 1.081906 33 H 3.230202 2.148954 6.155947 12.279579 3.145742 34 H 3.254508 5.039125 1.905310 8.155649 4.395744 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899892 8.926153 3.349440 7.712871 8.199929 37 H 6.920546 9.125662 4.072035 5.633697 8.125385 38 H 8.104788 10.336357 5.833603 3.491000 9.146964 39 H 6.620267 8.677892 4.888208 3.492308 7.481746 40 H 5.115940 7.206777 2.520816 5.645304 6.207778 41 H 4.181379 4.545563 4.920042 10.691871 4.576070 42 H 7.112482 6.226178 8.275212 14.906222 7.111669 43 H 6.703880 6.076764 7.445128 14.691532 6.962911 44 H 3.259708 3.955396 4.079934 10.964993 4.116297 45 H 2.521044 4.186136 2.760491 9.208790 3.749575 46 H 5.635031 6.959961 2.985499 9.629240 6.663198 47 H 6.634276 7.914944 3.468627 10.540141 7.738840 48 H 6.076771 6.932285 4.175761 11.318396 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207032 4.782694 4.811566 3.912246 4.669242 18 C 6.669696 4.379741 4.263791 3.667442 4.342919 19 C 10.375054 8.959013 8.918545 8.913519 9.256430 20 C 7.386589 5.359563 5.275883 4.929713 5.473906 21 C 8.379766 6.405365 6.522723 6.142182 6.763158 22 C 9.259315 7.483812 7.588286 7.339738 7.878722 23 C 9.257275 7.670902 7.619829 7.537241 7.927625 24 C 8.368477 6.824734 6.587693 6.593359 6.867902 25 C 7.390791 5.626469 5.332561 5.231808 5.558167 26 C 3.299842 2.514513 1.523586 2.534754 2.994815 27 C 3.724552 3.582690 2.532715 3.619721 3.661286 28 C 4.385768 4.722856 3.806966 4.766733 4.653831 29 C 4.687431 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585858 4.860542 5.904540 34 H 4.398167 2.662018 1.921868 2.469772 3.061719 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125482 5.740509 5.870849 4.948534 5.668841 37 H 8.625436 6.561861 6.816757 6.309106 7.040282 38 H 10.098944 8.346808 8.551133 8.270989 8.856983 39 H 8.615712 7.279914 6.927898 7.069101 7.210620 40 H 6.837801 5.136439 4.613951 4.607234 4.787272 41 H 4.019441 3.824102 2.724671 3.859931 3.813250 42 H 5.519604 6.130019 5.434766 6.172652 6.057066 43 H 4.996349 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810000 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280739 6.755625 27 C 4.868213 7.229869 6.544557 10.511701 7.359633 28 C 6.122551 8.522672 7.897233 11.845926 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869204 8.214725 7.958901 12.719311 9.088071 31 C 4.527934 6.853056 6.606900 11.479758 7.760381 32 H 6.768703 7.947573 7.061828 8.905565 7.158333 33 H 5.721196 7.616148 7.214116 11.288155 8.079308 34 H 2.422901 4.170343 3.155135 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737533 2.728299 4.581524 2.162659 38 H 6.862919 5.066088 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407310 40 H 3.779867 4.033610 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746004 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776846 8.662129 13.614710 9.866077 44 H 3.376578 5.133016 5.001292 9.872368 6.121694 45 H 2.554309 3.921054 3.532125 8.118772 4.475663 46 H 2.763849 4.791631 4.182425 8.565466 5.078069 47 H 2.689320 4.480379 4.393035 9.430285 5.579061 48 H 3.434345 5.703684 5.399192 10.233746 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029845 9.069991 9.021704 7.912357 6.702395 27 C 8.693031 9.599566 9.351459 8.128496 7.044658 28 C 10.075788 10.982458 10.709934 9.465132 8.405904 29 C 10.838899 11.845218 11.698924 10.508768 9.368186 30 C 10.323006 11.429359 11.445987 10.350502 9.120794 31 C 8.969683 10.099954 10.178106 9.135056 7.873467 32 H 7.941609 8.390489 8.112809 7.341095 6.832637 33 H 9.098829 10.063515 10.119937 9.215108 8.157228 34 H 5.100702 5.995089 5.839871 4.722002 3.527770 35 H 6.800800 8.069977 8.397398 7.540826 6.166305 36 H 2.928280 4.248910 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243787 9.035668 8.656316 7.381284 6.398774 42 H 11.916179 12.911445 12.736226 11.525488 10.406911 43 H 11.054670 12.213225 12.312801 11.263157 10.000807 44 H 7.088508 8.245597 8.554957 7.776875 6.541034 45 H 5.419296 6.517934 6.812215 6.091262 4.901680 46 H 6.433151 7.420164 7.299485 6.144454 4.914599 47 H 6.774082 7.930465 8.086529 7.124206 5.812736 48 H 7.825949 8.928225 8.927637 7.816059 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616413 5.599617 6.417004 7.180003 7.193849 33 H 3.148715 3.672849 4.081458 4.071340 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335374 9.139806 10.509612 11.159116 10.518765 38 H 10.049410 10.624560 12.009668 12.843056 12.381089 39 H 8.133794 8.164811 9.447030 10.583120 10.566925 40 H 5.881158 6.106801 7.445573 8.456909 8.301533 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321367 3.651434 4.732408 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923730 4.232047 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461388 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027109 4.973616 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850980 8.752868 8.539056 5.212961 5.205185 37 H 9.142003 8.404807 9.278346 5.630756 6.814905 38 H 11.035612 9.150796 10.906224 7.019726 8.938901 39 H 9.429003 7.387221 9.488364 5.010025 8.078559 40 H 7.113638 6.460513 7.566540 2.739820 5.624306 41 H 3.368901 5.262049 4.237067 3.170741 4.520414 42 H 3.389606 7.959815 4.838310 6.929723 6.060564 43 H 2.135761 7.983201 4.096214 6.552579 4.572748 44 H 2.806689 5.154059 2.676416 3.641912 2.556704 45 H 4.104507 4.599347 3.786180 2.555166 3.024890 46 H 4.246020 7.406214 6.245696 2.639172 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062407 7.870328 5.725512 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305423 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301679 4.959124 4.305556 0.000000 40 H 4.763512 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801419 10.082430 7.315669 5.415780 42 H 11.087559 12.242242 13.914589 11.558312 9.475472 43 H 9.723633 11.167248 13.133733 11.531788 9.223269 44 H 6.023661 7.103567 9.054920 8.290268 6.096531 45 H 4.826177 5.525969 7.338615 6.660594 4.587200 46 H 5.803037 6.868183 8.444832 6.372282 4.036950 47 H 5.371088 6.958208 8.858609 7.544194 5.157710 48 H 6.700422 8.105697 9.917319 8.081533 5.697118 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490510 6.393070 6.056208 4.762102 4.404145 47 H 4.891495 6.870120 5.981904 4.903612 4.822736 48 H 3.550662 5.128922 4.541798 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561558482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000024 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3110 1481. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 0.000000653 0.000000233 2 9 0.000000379 0.000001067 0.000000630 3 9 -0.000000305 0.000000445 -0.000000091 4 8 -0.000000116 -0.000000030 -0.000000009 5 7 0.000000702 -0.000000216 0.000000630 6 7 0.000000494 -0.000000460 -0.000000036 7 7 0.000001226 -0.000000311 0.000000505 8 7 -0.000000244 0.000000027 -0.000000110 9 7 -0.000000400 -0.000002096 -0.000001091 10 6 0.000000858 -0.000000747 0.000000435 11 6 0.000000634 -0.000000352 0.000000558 12 6 0.000000530 0.000000313 0.000000403 13 6 -0.000000007 0.000000381 0.000000124 14 6 -0.000000182 0.000000633 0.000000137 15 6 -0.000000589 0.000000831 -0.000000074 16 6 -0.000000073 0.000000343 0.000000187 17 6 -0.000000077 0.000000155 0.000000059 18 6 -0.000000024 -0.000000054 -0.000000321 19 6 -0.000000576 -0.000001608 -0.000001128 20 6 -0.000000199 -0.000000541 -0.000000393 21 6 -0.000000107 -0.000000722 -0.000000305 22 6 -0.000000115 -0.000001154 -0.000000544 23 6 -0.000000195 -0.000001405 -0.000000706 24 6 -0.000000452 -0.000001131 -0.000000680 25 6 -0.000000396 -0.000000723 -0.000000594 26 6 -0.000000001 0.000000568 0.000000176 27 6 -0.000000212 0.000000410 0.000000118 28 6 -0.000000176 0.000000615 0.000000129 29 6 -0.000000048 0.000000985 0.000000322 30 6 0.000000076 0.000001136 0.000000624 31 6 0.000000157 0.000000905 0.000000499 32 1 0.000000954 -0.000001042 0.000000226 33 1 0.000000853 0.000000268 0.000000632 34 1 -0.000000116 -0.000000135 -0.000000179 35 1 -0.000000009 0.000000891 0.000000339 36 1 -0.000000060 0.000000160 0.000000070 37 1 0.000000045 -0.000000589 -0.000000177 38 1 -0.000000083 -0.000001270 -0.000000542 39 1 -0.000000598 -0.000001273 -0.000000949 40 1 -0.000000471 -0.000000581 -0.000000551 41 1 -0.000000280 0.000000132 -0.000000148 42 1 -0.000000065 0.000001139 0.000000383 43 1 0.000000245 0.000001418 0.000000720 44 1 0.000000596 0.000000421 0.000000624 45 1 0.000000484 0.000000024 0.000000281 46 1 -0.000000707 0.000000542 -0.000000280 47 1 -0.000000696 0.000001001 -0.000000101 48 1 -0.000000597 0.000000979 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000607 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 0.000000055 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= 4.09D-12 DEPred=-1.26D-11 R=-3.25D-01 Trust test=-3.25D-01 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-5.86346081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.458085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964506 7.976745 6.695599 2 9 0 -1.994331 10.815308 2.800163 3 9 0 2.387420 9.359485 -0.035682 4 8 0 1.081003 8.426309 4.480073 5 7 0 1.111731 11.204387 5.090344 6 7 0 2.122924 10.931867 5.939934 7 7 0 2.690472 12.624052 4.552350 8 7 0 -0.489790 7.380859 6.490495 9 7 0 3.765631 4.212207 11.970150 10 6 0 3.042713 11.807975 5.577982 11 6 0 1.467097 12.210254 4.272036 12 6 0 -0.110320 10.433981 5.116345 13 6 0 -0.055215 9.193694 4.184461 14 6 0 -1.352953 8.343001 4.379189 15 6 0 -1.366363 7.119128 3.456262 16 6 0 -1.476128 7.894306 5.808613 17 6 0 -2.183978 7.277365 8.050630 18 6 0 -0.864732 7.031734 7.769227 19 6 0 2.980450 4.692253 11.259923 20 6 0 0.122831 6.437037 8.679357 21 6 0 -0.115439 6.360036 10.059232 22 6 0 0.815428 5.786366 10.908628 23 6 0 2.015161 5.281938 10.387161 24 6 0 2.268686 5.360035 9.011465 25 6 0 1.328026 5.933069 8.170805 26 6 0 0.069222 9.646552 2.735064 27 6 0 1.185617 9.289120 1.978588 28 6 0 1.300291 9.719479 0.666059 29 6 0 0.336640 10.505353 0.054529 30 6 0 -0.781845 10.868903 0.796896 31 6 0 -0.894629 10.438578 2.108513 32 1 0 4.000358 11.862998 6.078389 33 1 0 0.811890 12.606920 3.508970 34 1 0 0.897429 7.979334 5.329612 35 1 0 -2.211487 8.977565 4.142636 36 1 0 -2.733971 7.070036 8.957435 37 1 0 -1.029349 6.766620 10.479622 38 1 0 0.623674 5.733774 11.974863 39 1 0 3.197064 4.969436 8.608669 40 1 0 1.518875 5.987207 7.104874 41 1 0 1.958409 8.674977 2.423756 42 1 0 0.460277 10.822960 -0.974652 43 1 0 -1.568521 11.481845 0.371003 44 1 0 -0.941622 11.084363 4.839490 45 1 0 -0.251108 10.109714 6.148894 46 1 0 -0.485603 6.498875 3.638246 47 1 0 -2.260939 6.517516 3.635838 48 1 0 -1.365854 7.427496 2.407929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916615 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634308 4.241120 4.792660 0.000000 5 N 5.441528 3.878651 5.595282 2.844484 0.000000 6 N 5.931756 5.179145 6.184685 3.081333 1.348549 7 N 7.626910 5.318749 5.639084 4.496293 2.190276 8 N 2.553697 5.260954 7.401641 2.757200 4.375462 9 N 9.342771 12.683326 13.135217 9.003729 10.161963 10 C 7.212079 5.837250 6.159362 4.060711 2.081057 11 C 6.590552 4.011705 5.246934 3.809277 1.344500 12 C 4.083924 3.009919 5.825515 2.419677 1.444856 13 C 4.031223 2.882028 4.878889 1.402590 2.495049 14 C 2.845523 3.002831 5.874923 2.437470 3.842908 15 C 3.712529 3.806120 5.594976 2.957450 5.049803 16 C 1.734592 4.225111 7.157481 2.930352 4.262577 17 C 1.713029 6.334068 9.519525 4.972831 5.920008 18 C 2.540625 6.346891 8.769921 4.068078 5.337964 19 C 8.183119 11.567532 12.236234 7.969783 9.163171 20 C 3.979654 7.629978 9.466835 4.744394 6.048683 21 C 4.695206 8.722028 10.824430 6.068605 7.047235 22 C 6.069208 9.946468 11.619650 6.954577 7.955827 23 C 6.759194 10.210620 11.198242 6.756730 7.996741 24 C 6.292592 9.301269 9.892450 5.598763 7.132335 25 C 4.977819 7.982362 8.955951 4.460803 6.109240 26 C 5.260951 2.372442 3.624015 2.357488 3.010152 27 C 6.418414 3.621644 2.346607 2.648172 3.654686 28 C 7.588212 4.075509 1.343088 4.033247 4.670631 29 C 7.835511 3.614970 2.350925 4.945901 5.142844 30 C 6.922664 2.342237 3.607737 4.796067 4.704452 31 C 5.602354 1.352645 4.066185 3.684650 3.674678 32 H 7.999578 6.912361 6.800810 4.784149 3.123167 33 H 6.771581 3.403992 5.058921 4.300345 2.134888 34 H 4.096398 4.775264 5.736834 0.977344 3.241010 35 H 2.843642 2.286195 6.225283 3.355329 4.111041 36 H 2.447686 7.244731 10.599357 6.036577 6.843732 37 H 4.419057 8.734825 11.356446 6.572879 7.302213 38 H 6.765840 10.809767 12.669245 7.976890 8.806953 39 H 7.118195 9.739792 9.728970 5.785584 7.456664 40 H 4.922040 7.360959 7.944443 3.609783 5.607412 41 H 6.555247 4.510749 2.588713 2.249471 3.771666 42 H 8.869207 4.502709 2.595632 5.990265 6.111796 43 H 7.364443 2.554682 4.507690 5.765478 5.434419 44 H 4.146624 2.310724 6.150205 3.359381 2.072099 45 H 3.494421 3.840663 6.765623 2.719069 2.043568 46 H 4.204339 4.648682 5.471298 2.622581 5.177056 47 H 3.462152 4.386394 6.569938 3.940152 5.954599 48 H 4.608847 3.467867 4.877590 3.358351 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442865 6.431294 0.000000 9 N 9.176917 11.266715 7.627292 0.000000 10 C 1.320828 1.357194 5.736778 9.953799 0.000000 11 C 2.201424 1.321533 5.663394 11.336356 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470242 13 C 3.293512 4.409251 2.965303 10.001552 4.286435 14 C 4.606503 5.891236 2.475556 10.044204 5.724074 15 C 5.734172 6.925568 3.169140 10.357308 6.776941 16 C 4.711391 6.427227 1.304398 8.888106 5.982468 17 C 6.029911 8.036497 2.305430 7.756008 7.345660 18 C 5.242465 7.366260 1.377543 6.858406 6.548447 19 C 8.244417 10.391778 6.482176 1.162487 9.106143 20 C 5.631013 7.867917 2.461142 5.389729 6.855014 21 C 6.548321 8.799816 3.730697 4.829853 7.728878 22 C 7.271427 9.522185 4.875029 3.508347 8.344841 23 C 7.191046 9.402537 5.085691 2.591201 8.171489 24 C 6.364029 8.533906 4.248319 3.508869 7.346010 25 C 5.531421 7.727789 2.867750 4.830974 6.646608 26 C 4.017576 4.363368 4.421439 11.335006 4.647104 27 C 4.389695 4.473321 5.177427 11.500557 4.769598 28 C 5.473606 5.047019 6.526683 12.813680 5.614698 29 C 6.165283 5.500890 7.201882 13.904808 6.287144 30 C 5.906987 5.407491 6.683473 13.777980 6.194181 31 C 4.901913 4.858146 5.358667 12.559363 5.423571 32 H 2.100222 2.150303 6.357738 9.659324 1.081906 33 H 3.230202 2.148954 6.155939 12.279550 3.145742 34 H 3.254502 5.039101 1.905308 8.155646 4.395728 35 H 5.082981 6.123228 3.320565 10.940957 6.138245 36 H 6.899889 8.926166 3.349440 7.712876 8.199929 37 H 6.920612 9.125740 4.072044 5.633695 8.125455 38 H 8.104831 10.336406 5.833608 3.490999 9.147008 39 H 6.620159 8.677759 4.888202 3.492309 7.481611 40 H 5.115821 7.206645 2.520806 5.645303 6.207642 41 H 4.181402 4.545549 4.920040 10.691866 4.576082 42 H 7.112508 6.226191 8.275211 14.906218 7.111698 43 H 6.703897 6.076785 7.445128 14.691529 6.962935 44 H 3.259705 3.955401 4.079940 10.964993 4.116298 45 H 2.521037 4.186136 2.760492 9.208789 3.749572 46 H 5.635034 6.959945 2.985505 9.629250 6.663193 47 H 6.634275 7.914938 3.468630 10.540149 7.738837 48 H 6.076780 6.932280 4.175764 11.318405 6.976625 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380050 1.552339 0.000000 14 C 4.787464 2.541600 1.563880 0.000000 15 C 5.883328 3.914303 2.559923 1.532918 0.000000 16 C 5.445279 2.965572 2.518983 1.503247 2.479214 17 C 7.207047 4.782710 4.811571 3.912245 4.669235 18 C 6.669696 4.379749 4.263794 3.667443 4.342918 19 C 10.375025 8.959009 8.918543 8.913520 9.256437 20 C 7.386580 5.359568 5.275884 4.929714 5.473908 21 C 8.379803 6.405402 6.522743 6.142188 6.763153 22 C 9.259339 7.483841 7.588303 7.339743 7.878720 23 C 9.257251 7.670901 7.619829 7.537242 7.927631 24 C 8.368407 6.824702 6.587673 6.593356 6.867916 25 C 7.390723 5.626435 5.332539 5.231804 5.558181 26 C 3.299834 2.514513 1.523586 2.534754 2.994812 27 C 3.724535 3.582691 2.532715 3.619719 3.661282 28 C 4.385756 4.722857 3.806967 4.766732 4.653826 29 C 4.687429 5.082012 4.350900 5.121833 5.092988 30 C 4.351272 4.392920 3.848364 4.420313 4.634080 31 C 3.660249 3.108411 2.562013 3.123696 3.613544 32 H 3.130640 4.457050 5.211509 6.628394 7.627683 33 H 1.081162 2.855835 3.585843 4.860539 5.904526 34 H 4.398145 2.662017 1.921868 2.469773 3.061723 35 H 4.898878 2.735719 2.167479 1.093485 2.153864 36 H 8.125502 5.740526 5.870855 4.948533 5.668832 37 H 8.625516 6.561927 6.816794 6.309118 7.040271 38 H 10.098995 8.346854 8.551159 8.270997 8.856976 39 H 8.615603 7.279860 6.927864 7.069094 7.210640 40 H 6.837687 5.136372 4.613907 4.607225 4.787297 41 H 4.019417 3.824104 2.724671 3.859929 3.813246 42 H 5.519603 6.130019 5.434767 6.172651 6.057061 43 H 4.996361 5.073721 4.697679 5.095524 5.347241 44 H 2.718743 1.091196 2.188472 2.810006 4.220996 45 H 3.299560 1.091388 2.176342 2.732617 4.175843 46 H 6.069151 4.220270 2.783099 2.168432 1.092506 47 H 6.834492 4.706991 3.511144 2.170117 1.092910 48 H 5.863044 4.236843 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735050 6.607093 5.695924 0.000000 20 C 3.594645 2.534328 1.468769 4.227242 0.000000 21 C 4.719451 3.025694 2.501347 3.715869 1.402411 22 C 5.975349 4.403143 3.772230 2.451083 2.423368 23 C 6.322710 5.203256 4.267218 1.428714 2.798528 24 C 5.541158 4.942224 3.762452 2.451143 2.423824 25 C 4.158086 3.762412 2.485260 3.716555 1.401822 26 C 3.860723 6.240609 5.749117 10.280737 6.755626 27 C 4.868212 7.229870 6.544556 10.511697 7.359632 28 C 6.122550 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983933 8.545519 12.897392 9.538583 30 C 5.869205 8.214730 7.958903 12.719308 9.088073 31 C 4.527936 6.853061 6.606903 11.479756 7.760383 32 H 6.768693 7.947564 7.061809 8.905509 7.158303 33 H 5.721200 7.616172 7.214122 11.288130 8.079305 34 H 2.422901 4.170344 3.155135 7.093128 3.768219 35 H 2.118887 4.261908 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603779 2.939274 37 H 4.825931 2.737522 2.728300 4.581523 2.162660 38 H 6.862923 5.066082 4.646227 2.674004 3.406726 39 H 6.183357 5.881629 4.632054 2.674491 3.407310 40 H 3.779863 4.033619 2.685886 4.591028 2.151809 41 H 4.884952 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050824 9.622083 13.914801 10.608963 43 H 6.515104 8.776851 8.662132 13.614708 9.866078 44 H 3.376590 5.133041 5.001307 9.872369 6.121705 45 H 2.554310 3.921070 3.532135 8.118773 4.475671 46 H 2.763849 4.791624 4.182426 8.565475 5.078072 47 H 2.689318 4.480367 4.393031 9.430292 5.579061 48 H 3.434345 5.703678 5.399192 10.233754 6.521350 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789600 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029864 9.070006 9.021703 7.912338 6.702374 27 C 8.693047 9.599580 9.351457 8.128475 7.044636 28 C 10.075804 10.982472 10.709931 9.465112 8.405883 29 C 10.838916 11.845233 11.698922 10.508749 9.368167 30 C 10.323024 11.429374 11.445986 10.350484 9.120775 31 C 8.969703 10.099970 10.178105 9.135038 7.873448 32 H 7.941629 8.390497 8.112760 7.340991 6.832541 33 H 9.098870 10.063544 10.119918 9.215045 8.157168 34 H 5.100718 5.995102 5.839869 4.721982 3.527745 35 H 6.800807 8.069982 8.397399 7.540821 6.166299 36 H 2.928270 4.248906 5.272159 5.287117 4.290839 37 H 1.085021 2.132638 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873847 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243803 9.035681 8.656313 7.381262 6.398751 42 H 11.916196 12.911459 12.736224 11.525469 10.406892 43 H 11.054689 12.213240 12.312800 11.263139 10.000790 44 H 7.088550 8.245631 8.554961 7.776850 6.541008 45 H 5.419339 6.517968 6.812218 6.091234 4.901648 46 H 6.433145 7.420162 7.299494 6.144473 4.914619 47 H 6.774065 7.930453 8.086535 7.124229 5.812759 48 H 7.825947 8.928224 8.927644 7.816072 6.534603 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386035 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616430 5.599641 6.417036 7.180036 7.193877 33 H 3.148692 3.672811 4.081420 4.071315 3.593889 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294808 8.306130 9.593838 10.024559 9.210677 37 H 8.335409 9.139839 10.509644 11.159149 10.518800 38 H 10.049435 10.624584 12.009692 12.843081 12.381114 39 H 8.133760 8.164775 9.446994 10.583086 10.566893 40 H 5.881117 6.106758 7.445533 8.456872 8.301497 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741845 3.991592 4.930173 4.986487 4.051483 45 H 3.459966 4.486536 5.711445 6.135411 5.431568 46 H 3.321362 3.651426 4.732399 5.437921 5.220936 47 H 4.003987 4.723030 5.635114 5.956176 5.402025 48 H 2.662832 3.187473 3.923726 4.232042 3.844447 31 32 33 34 35 31 C 0.000000 32 H 6.461408 0.000000 33 H 3.094382 4.161931 0.000000 34 H 4.431121 5.027095 4.973591 0.000000 35 H 2.829546 7.117575 4.765979 3.474296 0.000000 36 H 7.850986 8.752861 8.539086 5.212963 5.205184 37 H 9.142040 8.404872 9.278430 5.630786 6.814919 38 H 11.035637 9.150835 10.906279 7.019747 8.938909 39 H 9.428971 7.387069 9.488264 5.009992 8.078550 40 H 7.113602 6.460367 7.566436 2.739766 5.624295 41 H 3.368901 5.262070 4.237024 3.170741 4.520414 42 H 3.389606 7.959853 4.838286 6.929723 6.060565 43 H 2.135761 7.983230 4.096216 6.552580 4.572749 44 H 2.806685 5.154058 2.676429 3.641914 2.556708 45 H 4.104504 4.599341 3.786186 2.555168 3.024883 46 H 4.246015 7.406212 6.245672 2.639177 3.062187 47 H 4.424280 8.587437 6.821966 3.870539 2.512197 48 H 3.062404 7.870336 5.725495 3.736738 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305396 0.000000 38 H 4.707892 2.456624 0.000000 39 H 6.301693 4.959123 4.305556 0.000000 40 H 4.763528 4.299983 4.958065 2.472564 0.000000 41 H 8.202635 8.801449 10.082452 7.315630 5.415733 42 H 11.087561 12.242274 13.914614 11.558278 9.475436 43 H 9.723638 11.167284 13.133759 11.531757 9.223236 44 H 6.023687 7.103639 9.054971 8.290221 6.096475 45 H 4.826194 5.526042 7.338666 6.660544 4.587135 46 H 5.803030 6.868171 8.444825 6.372309 4.036985 47 H 5.371074 6.958178 8.858588 7.544229 5.157755 48 H 6.700414 8.105690 9.917316 8.081551 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986477 4.529721 0.000000 45 H 4.562575 7.194422 6.082955 1.772368 0.000000 46 H 3.490502 6.393061 6.056202 4.762105 4.404147 47 H 4.891491 6.870115 5.981902 4.903618 4.822734 48 H 3.550660 5.128917 4.541793 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564651482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000032 -0.000010 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2871 878. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1329 707. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 0.000000614 0.000000230 2 9 0.000000245 0.000001108 0.000000677 3 9 -0.000000394 0.000000488 -0.000000032 4 8 -0.000000158 0.000000003 -0.000000204 5 7 0.000000681 -0.000000055 0.000000151 6 7 0.000000830 -0.000000613 0.000000556 7 7 0.000000685 -0.000000556 0.000000456 8 7 -0.000000235 0.000000066 -0.000000163 9 7 -0.000000467 -0.000002048 -0.000001154 10 6 0.000000860 -0.000000762 0.000000224 11 6 0.000000996 0.000000223 0.000000580 12 6 0.000000381 0.000000023 0.000000397 13 6 0.000000098 0.000000273 0.000000181 14 6 -0.000000139 0.000000655 0.000000149 15 6 -0.000000534 0.000000757 -0.000000088 16 6 -0.000000016 0.000000434 -0.000000042 17 6 -0.000000048 0.000000207 0.000000033 18 6 -0.000000257 -0.000000167 0.000000009 19 6 -0.000000345 -0.000001791 -0.000000920 20 6 -0.000000228 -0.000000520 -0.000000285 21 6 -0.000000074 -0.000000713 -0.000000360 22 6 -0.000000084 -0.000001106 -0.000000590 23 6 -0.000000414 -0.000001279 -0.000000740 24 6 -0.000000476 -0.000001159 -0.000000784 25 6 -0.000000340 -0.000000797 -0.000000555 26 6 0.000000023 0.000000561 0.000000292 27 6 -0.000000122 0.000000420 -0.000000012 28 6 -0.000000178 0.000000601 0.000000136 29 6 -0.000000048 0.000000985 0.000000385 30 6 0.000000175 0.000001136 0.000000440 31 6 0.000000177 0.000000924 0.000000465 32 1 0.000000901 -0.000001069 0.000000221 33 1 0.000000865 0.000000186 0.000000753 34 1 -0.000000198 -0.000000103 -0.000000126 35 1 -0.000000033 0.000000899 0.000000351 36 1 0.000000040 0.000000155 0.000000044 37 1 0.000000070 -0.000000513 -0.000000186 38 1 -0.000000033 -0.000001231 -0.000000543 39 1 -0.000000608 -0.000001338 -0.000000935 40 1 -0.000000518 -0.000000620 -0.000000622 41 1 -0.000000261 0.000000130 -0.000000140 42 1 -0.000000066 0.000001125 0.000000424 43 1 0.000000237 0.000001410 0.000000744 44 1 0.000000605 0.000000465 0.000000549 45 1 0.000000476 0.000000037 0.000000424 46 1 -0.000000724 0.000000545 -0.000000288 47 1 -0.000000723 0.000001001 -0.000000091 48 1 -0.000000598 0.000001008 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000058 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= 1.27D-11 DEPred=-2.46D-11 R=-5.18D-01 Trust test=-5.18D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-6.77620033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791265D-03 Quartic linear search produced a step of -0.66089. Iteration 1 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 -0.00000 0.00000 2.55613 R4 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 -0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 0.00000 2.73038 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 -0.00000 0.00000 -0.00000 2.49733 R13 2.46495 0.00000 -0.00000 0.00000 -0.00000 2.46495 R14 2.60318 0.00000 -0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 -0.00000 0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 -0.00000 0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 -0.00000 0.00000 -0.00000 2.04310 R18 2.93349 0.00000 -0.00000 0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 -0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 -0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 0.00000 2.95531 R22 2.87916 -0.00000 -0.00000 0.00000 -0.00000 2.87916 R23 2.89680 0.00000 -0.00000 0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 -0.00000 0.00000 -0.00000 2.84073 R25 2.06639 0.00000 -0.00000 0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 -0.00000 0.00000 2.06530 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 -0.00000 0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 -0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 -0.00000 0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 0.00000 2.69988 R33 2.65017 -0.00000 -0.00000 0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 -0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 -0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 0.00000 2.64758 R40 2.61843 -0.00000 -0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 -0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 -0.00000 0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 -0.00000 0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 -0.00000 0.00000 2.61728 R51 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 0.00000 1.56491 A2 1.85590 -0.00000 0.00000 -0.00000 0.00000 1.85590 A3 1.91393 0.00000 0.00000 -0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 -0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 -0.00000 0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 -0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 -0.00000 0.00000 2.00997 A10 2.12161 -0.00000 -0.00000 0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 -0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 -0.00000 0.00000 0.00000 1.92819 A13 2.14584 -0.00000 -0.00000 0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 -0.00000 0.00000 1.96622 A16 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 -0.00000 0.00000 1.89531 A21 1.91704 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 -0.00000 0.00000 -0.00000 1.90753 A25 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 -0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 -0.00000 -0.00000 0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 -0.00000 0.00000 1.92403 A34 1.92594 -0.00000 -0.00000 0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 -0.00000 0.00000 -0.00000 1.93082 A36 1.89652 0.00000 0.00000 -0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 -0.00000 0.00000 1.88952 A39 1.98256 -0.00000 -0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 -0.00000 0.00000 2.14404 A41 2.15630 0.00000 -0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 -0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 -0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 -0.00000 0.00000 -0.00000 2.08842 A47 2.20471 0.00000 -0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 0.00000 -0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 -0.00000 -0.00000 0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 -0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 -0.00000 -0.00000 -0.00000 2.09874 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 -0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 0.00000 2.09937 A56 2.09378 -0.00000 -0.00000 0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 -0.00000 -0.00000 0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 -0.00000 0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 -0.00000 0.00000 2.09976 A63 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 -0.00000 0.00000 -0.00000 2.08293 A65 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 -0.00000 -0.00000 0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 -0.00000 0.00000 2.14028 A68 2.04259 -0.00000 -0.00000 0.00000 -0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 0.00000 0.00000 -0.00000 0.00000 2.08688 A71 2.10176 -0.00000 -0.00000 0.00000 -0.00000 2.10176 A72 2.06976 -0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 -0.00000 0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 -0.00000 0.00000 2.13704 A75 2.06230 0.00000 -0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 -0.00000 -0.00000 0.00000 -0.00000 2.10108 A77 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 0.00000 -0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 -0.00000 0.00000 2.11943 A80 2.08114 -0.00000 -0.00000 0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 -0.00000 0.00000 2.08270 A82 2.05320 -0.00000 -0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 -0.00000 0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 -0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 -0.00000 0.00000 3.11755 D3 0.00668 -0.00000 -0.00000 0.00000 0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 -0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 -0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 -0.00000 0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.408061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976742 6.695596 2 9 0 -1.994330 10.815303 2.800163 3 9 0 2.387430 9.359497 -0.035676 4 8 0 1.081007 8.426308 4.480075 5 7 0 1.111724 11.204392 5.090343 6 7 0 2.122929 10.931870 5.939919 7 7 0 2.690445 12.624078 4.552351 8 7 0 -0.489788 7.380853 6.490493 9 7 0 3.765622 4.212194 11.970151 10 6 0 3.042705 11.807991 5.577968 11 6 0 1.467072 12.210274 4.272046 12 6 0 -0.110321 10.433976 5.116348 13 6 0 -0.055212 9.193692 4.184462 14 6 0 -1.352949 8.342995 4.379187 15 6 0 -1.366353 7.119123 3.456260 16 6 0 -1.476126 7.894300 5.808611 17 6 0 -2.183976 7.277364 8.050629 18 6 0 -0.864730 7.031731 7.769226 19 6 0 2.980443 4.692242 11.259924 20 6 0 0.122832 6.437034 8.679357 21 6 0 -0.115421 6.360074 10.059237 22 6 0 0.815444 5.786401 10.908634 23 6 0 2.015157 5.281930 10.387161 24 6 0 2.268665 5.359988 9.011460 25 6 0 1.328007 5.933025 8.170799 26 6 0 0.069227 9.646552 2.735066 27 6 0 1.185624 9.289125 1.978592 28 6 0 1.300299 9.719486 0.666064 29 6 0 0.336647 10.505358 0.054533 30 6 0 -0.781841 10.868903 0.796898 31 6 0 -0.894626 10.438576 2.108514 32 1 0 4.000356 11.863016 6.078365 33 1 0 0.811853 12.606944 3.508992 34 1 0 0.897433 7.979331 5.329612 35 1 0 -2.211483 8.977558 4.142632 36 1 0 -2.733969 7.070034 8.957433 37 1 0 -1.029314 6.766693 10.479629 38 1 0 0.623705 5.733841 11.974873 39 1 0 3.197027 4.969356 8.608660 40 1 0 1.518842 5.987134 7.104864 41 1 0 1.958417 8.674984 2.423760 42 1 0 0.460285 10.822967 -0.974648 43 1 0 -1.568518 11.481844 0.371005 44 1 0 -0.941628 11.084353 4.839496 45 1 0 -0.251104 10.109708 6.148897 46 1 0 -0.485593 6.498870 3.638247 47 1 0 -2.260929 6.517509 3.635832 48 1 0 -1.365842 7.427491 2.407927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916611 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634307 4.241120 4.792660 0.000000 5 N 5.441525 3.878645 5.595278 2.844490 0.000000 6 N 5.931762 5.179139 6.184663 3.081329 1.348549 7 N 7.626906 5.318736 5.639087 4.496309 2.190276 8 N 2.553697 5.260953 7.401642 2.757201 4.375467 9 N 9.342770 12.683327 13.135221 9.003730 10.161977 10 C 7.212082 5.837239 6.159343 4.060716 2.081057 11 C 6.590543 4.011694 5.246948 3.809295 1.344500 12 C 4.083918 3.009919 5.825514 2.419677 1.444856 13 C 4.031221 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874923 2.437470 3.842908 15 C 3.712532 3.806122 5.594978 2.957448 5.049804 16 C 1.734592 4.225109 7.157482 2.930352 4.262579 17 C 1.713029 6.334064 9.519525 4.972831 5.920007 18 C 2.540625 6.346889 8.769922 4.068077 5.337966 19 C 8.183118 11.567532 12.236237 7.969784 9.163184 20 C 3.979654 7.629976 9.466836 4.744394 6.048688 21 C 4.695207 8.722013 10.824419 6.068592 7.047213 22 C 6.069208 9.946456 11.619641 6.954567 7.955810 23 C 6.759193 10.210619 11.198244 6.756731 7.996751 24 C 6.292590 9.301280 9.892464 5.598777 7.132372 25 C 4.977816 7.982374 8.955965 4.460820 6.109279 26 C 5.260949 2.372442 3.624015 2.357488 3.010148 27 C 6.418414 3.621645 2.346607 2.648172 3.654682 28 C 7.588212 4.075509 1.343088 4.033247 4.670626 29 C 7.835510 3.614969 2.350925 4.945901 5.142837 30 C 6.922662 2.342237 3.607737 4.796067 4.704445 31 C 5.602351 1.352646 4.066185 3.684650 3.674672 32 H 7.999586 6.912350 6.800782 4.784151 3.123167 33 H 6.771565 3.403980 5.058955 4.300368 2.134888 34 H 4.096398 4.775264 5.736835 0.977344 3.241017 35 H 2.843642 2.286194 6.225282 3.355329 4.111041 36 H 2.447688 7.244728 10.599358 6.036577 6.843731 37 H 4.419059 8.734798 11.356426 6.572855 7.302166 38 H 6.765842 10.809749 12.669230 7.976873 8.806921 39 H 7.118192 9.739811 9.728994 5.785609 7.456723 40 H 4.922036 7.360982 7.944469 3.609819 5.607479 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990265 6.111789 43 H 7.364440 2.554682 4.507690 5.765478 5.434411 44 H 4.146611 2.310725 6.150208 3.359381 2.072098 45 H 3.494419 3.840667 6.765621 2.719067 2.043568 46 H 4.204342 4.648684 5.471303 2.622580 5.177059 47 H 3.462157 4.386394 6.569940 3.940151 5.954600 48 H 4.608851 3.467869 4.877591 3.358347 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442875 6.431306 0.000000 9 N 9.176938 11.266746 7.627291 0.000000 10 C 1.320828 1.357194 5.736790 9.953831 0.000000 11 C 2.201424 1.321532 5.663402 11.336377 2.085638 12 C 2.431784 3.599852 3.369545 10.035344 3.470243 13 C 3.293508 4.409255 2.965303 10.001553 4.286434 14 C 4.606504 5.891239 2.475556 10.044204 5.724076 15 C 5.734169 6.925573 3.169139 10.357304 6.776941 16 C 4.711397 6.427232 1.304397 8.888105 5.982475 17 C 6.029920 8.036498 2.305430 7.756007 7.345668 18 C 5.242475 7.366268 1.377543 6.858406 6.548460 19 C 8.244436 10.391807 6.482176 1.162487 9.106173 20 C 5.631026 7.867931 2.461142 5.389728 6.855031 21 C 6.548305 8.799797 3.730693 4.829853 7.728863 22 C 7.271416 9.522174 4.875026 3.508347 8.344833 23 C 7.191064 9.402562 5.085691 2.591201 8.171516 24 C 6.364077 8.533966 4.248322 3.508869 7.346071 25 C 5.531471 7.727846 2.867754 4.830973 6.646667 26 C 4.017563 4.363367 4.421439 11.335007 4.647094 27 C 4.389677 4.473325 5.177428 11.500559 4.769585 28 C 5.473586 5.047017 6.526683 12.813683 5.614680 29 C 6.165264 5.500882 7.201882 13.904810 6.287124 30 C 5.906972 5.407479 6.683473 13.777982 6.194164 31 C 4.901901 4.858137 5.358666 12.559364 5.423558 32 H 2.100222 2.150303 6.357753 9.659364 1.081906 33 H 3.230202 2.148954 6.155944 12.279569 3.145742 34 H 3.254505 5.039118 1.905309 8.155647 4.395738 35 H 5.082982 6.123225 3.320565 10.940957 6.138244 36 H 6.899900 8.926166 3.349440 7.712872 8.199938 37 H 6.920571 9.125690 4.072037 5.633696 8.125412 38 H 8.104804 10.336374 5.833604 3.491000 9.146981 39 H 6.620229 8.677848 4.888206 3.492308 7.481700 40 H 5.115900 7.206734 2.520814 5.645303 6.207733 41 H 4.181384 4.545560 4.920041 10.691869 4.576073 42 H 7.112488 6.226181 8.275211 14.906220 7.111676 43 H 6.703883 6.076769 7.445127 14.691530 6.962917 44 H 3.259707 3.955397 4.079934 10.964991 4.116298 45 H 2.521042 4.186136 2.760490 9.208787 3.749574 46 H 5.635031 6.959956 2.985502 9.629245 6.663196 47 H 6.634275 7.914942 3.468630 10.540145 7.738839 48 H 6.076772 6.932283 4.175763 11.318400 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380058 1.552338 0.000000 14 C 4.787467 2.541600 1.563881 0.000000 15 C 5.883335 3.914302 2.559923 1.532918 0.000000 16 C 5.445280 2.965570 2.518983 1.503247 2.479214 17 C 7.207042 4.782704 4.811569 3.912245 4.669237 18 C 6.669698 4.379745 4.263792 3.667442 4.342918 19 C 10.375044 8.959010 8.918543 8.913519 9.256433 20 C 7.386587 5.359565 5.275883 4.929713 5.473907 21 C 8.379779 6.405377 6.522729 6.142183 6.763157 22 C 9.259323 7.483821 7.588291 7.339740 7.878722 23 C 9.257267 7.670900 7.619829 7.537242 7.927628 24 C 8.368454 6.824722 6.587686 6.593359 6.867908 25 C 7.390769 5.626457 5.332553 5.231807 5.558173 26 C 3.299840 2.514513 1.523586 2.534754 2.994814 27 C 3.724548 3.582690 2.532715 3.619720 3.661284 28 C 4.385766 4.722856 3.806967 4.766732 4.653828 29 C 4.687431 5.082012 4.350900 5.121834 5.092990 30 C 4.351268 4.392920 3.848364 4.420313 4.634082 31 C 3.660246 3.108411 2.562013 3.123695 3.613546 32 H 3.130640 4.457050 5.211506 6.628395 7.627682 33 H 1.081162 2.855834 3.585855 4.860542 5.904536 34 H 4.398161 2.662017 1.921868 2.469773 3.061721 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125495 5.740520 5.870853 4.948534 5.668835 37 H 8.625463 6.561882 6.816768 6.309109 7.040278 38 H 10.098961 8.346822 8.551141 8.270991 8.856981 39 H 8.615676 7.279895 6.927886 7.069100 7.210629 40 H 6.837764 5.136417 4.613937 4.607232 4.787282 41 H 4.019435 3.824103 2.724671 3.859930 3.813248 42 H 5.519605 6.130019 5.434767 6.172651 6.057063 43 H 4.996352 5.073721 4.697679 5.095524 5.347243 44 H 2.718738 1.091196 2.188471 2.810002 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069163 4.220269 2.783099 2.168432 1.092506 47 H 6.834496 4.706991 3.511145 2.170117 1.092910 48 H 5.863050 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719448 3.025698 2.501347 3.715869 1.402411 22 C 5.975347 4.403145 3.772229 2.451083 2.423368 23 C 6.322710 5.203254 4.267217 1.428714 2.798528 24 C 5.541159 4.942220 3.762451 2.451143 2.423824 25 C 4.158088 3.762408 2.485259 3.716555 1.401822 26 C 3.860722 6.240608 5.749115 10.280738 6.755625 27 C 4.868212 7.229870 6.544556 10.511699 7.359633 28 C 6.122551 8.522672 7.897233 11.845925 8.739209 29 C 6.573673 8.983932 8.545518 12.897393 9.538583 30 C 5.869204 8.214728 7.958901 12.719309 9.088072 31 C 4.527935 6.853059 6.606901 11.479756 7.760382 32 H 6.768702 7.947578 7.061826 8.905547 7.158326 33 H 5.721198 7.616160 7.214120 11.288146 8.079308 34 H 2.422901 4.170344 3.155135 7.093129 3.768219 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603776 2.939272 37 H 4.825925 2.737530 2.728299 4.581523 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183360 5.881624 4.632053 2.674491 3.407309 40 H 3.779866 4.033612 2.685885 4.591028 2.151809 41 H 4.884953 7.125617 6.264539 9.746002 6.892770 42 H 7.638021 10.050823 9.622082 13.914803 10.608962 43 H 6.515103 8.776849 8.662130 13.614709 9.866077 44 H 3.376582 5.133028 5.001297 9.872367 6.121697 45 H 2.554311 3.921065 3.532130 8.118770 4.475666 46 H 2.763849 4.791626 4.182425 8.565470 5.078070 47 H 2.689319 4.480372 4.393033 9.430289 5.579062 48 H 3.434345 5.703681 5.399191 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029851 9.069995 9.021703 7.912350 6.702388 27 C 8.693036 9.599570 9.351458 8.128489 7.044651 28 C 10.075793 10.982462 10.709933 9.465125 8.405897 29 C 10.838904 11.845223 11.698923 10.508762 9.368180 30 C 10.323011 11.429363 11.445987 10.350496 9.120787 31 C 8.969689 10.099959 10.178105 9.135049 7.873461 32 H 7.941620 8.390495 8.112794 7.341061 6.832607 33 H 9.098842 10.063525 10.119930 9.215088 8.157209 34 H 5.100707 5.995093 5.839870 4.721995 3.527761 35 H 6.800802 8.069978 8.397398 7.540824 6.166304 36 H 2.928277 4.248909 5.272156 5.287109 4.290831 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243792 9.035673 8.656315 7.381277 6.398766 42 H 11.916185 12.911449 12.736225 11.525482 10.406905 43 H 11.054675 12.213229 12.312800 11.263151 10.000802 44 H 7.088521 8.245607 8.554957 7.776865 6.541025 45 H 5.419310 6.517945 6.812214 6.091252 4.901669 46 H 6.433149 7.420164 7.299489 6.144462 4.914607 47 H 6.774077 7.930462 8.086533 7.124216 5.812745 48 H 7.825949 8.928225 8.927640 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616417 5.599622 6.417011 7.180011 7.193856 33 H 3.148710 3.672840 4.081450 4.071335 3.593897 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100610 36 H 7.294807 8.306130 9.593838 10.024558 9.210676 37 H 8.335385 9.139816 10.509622 11.159126 10.518776 38 H 10.049417 10.624567 12.009676 12.843064 12.381096 39 H 8.133782 8.164799 9.447018 10.583108 10.566914 40 H 5.881145 6.106787 7.445560 8.456897 8.301521 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486535 5.711444 6.135411 5.431570 46 H 3.321365 3.651430 4.732404 5.437925 5.220940 47 H 4.003988 4.723032 5.635116 5.956177 5.402026 48 H 2.662832 3.187474 3.923727 4.232044 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461393 0.000000 33 H 3.094386 4.161930 0.000000 34 H 4.431121 5.027104 4.973610 0.000000 35 H 2.829544 7.117576 4.765974 3.474297 0.000000 36 H 7.850984 8.752876 8.539071 5.212963 5.205185 37 H 9.142014 8.404833 9.278374 5.630765 6.814909 38 H 11.035619 9.150812 10.906241 7.019732 8.938903 39 H 9.428992 7.387169 9.488331 5.010014 8.078557 40 H 7.113626 6.460465 7.566507 2.739802 5.624303 41 H 3.368901 5.262053 4.237057 3.170741 4.520414 42 H 3.389606 7.959824 4.838305 6.929723 6.060564 43 H 2.135761 7.983208 4.096215 6.552580 4.572748 44 H 2.806688 5.154059 2.676419 3.641912 2.556705 45 H 4.104506 4.599345 3.786181 2.555166 3.024889 46 H 4.246018 7.406212 6.245690 2.639175 3.062187 47 H 4.424280 8.587439 6.821972 3.870538 2.512196 48 H 3.062405 7.870329 5.725507 3.736734 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305416 0.000000 38 H 4.707900 2.456626 0.000000 39 H 6.301683 4.959123 4.305556 0.000000 40 H 4.763516 4.299982 4.958066 2.472565 0.000000 41 H 8.202636 8.801428 10.082437 7.315656 5.415764 42 H 11.087561 12.242252 13.914597 11.558301 9.475460 43 H 9.723636 11.167259 13.133740 11.531777 9.223258 44 H 6.023674 7.103589 9.054936 8.290251 6.096512 45 H 4.826190 5.525993 7.338631 6.660575 4.587178 46 H 5.803031 6.868178 8.444830 6.372293 4.036963 47 H 5.371079 6.958198 8.858603 7.544209 5.157727 48 H 6.700417 8.105694 9.917319 8.081540 5.697126 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529724 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490507 6.393066 6.056205 4.762103 4.404146 47 H 4.891493 6.870117 5.981902 4.903614 4.822736 48 H 3.550660 5.128919 4.541796 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562025215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000007 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000025 0.000005 -0.000010 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2739 2594. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 984. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3634 724. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000181 0.000000715 0.000000109 2 9 0.000000325 0.000001083 0.000000629 3 9 -0.000000297 0.000000460 -0.000000103 4 8 -0.000000137 -0.000000011 -0.000000061 5 7 0.000000492 0.000000050 0.000000175 6 7 0.000000903 -0.000000648 0.000000586 7 7 0.000000721 -0.000000645 0.000000537 8 7 -0.000000566 0.000000092 -0.000000161 9 7 -0.000000394 -0.000002089 -0.000001091 10 6 0.000000886 -0.000000580 0.000000215 11 6 0.000001116 0.000000123 0.000000441 12 6 0.000000278 -0.000000011 0.000000385 13 6 -0.000000021 0.000000318 0.000000016 14 6 -0.000000207 0.000000689 0.000000215 15 6 -0.000000553 0.000000805 -0.000000077 16 6 0.000000288 0.000000230 0.000000197 17 6 -0.000000075 0.000000188 0.000000183 18 6 0.000000193 -0.000000111 -0.000000465 19 6 -0.000000642 -0.000001592 -0.000001182 20 6 -0.000000234 -0.000000531 -0.000000333 21 6 -0.000000089 -0.000000783 -0.000000307 22 6 -0.000000001 -0.000001178 -0.000000599 23 6 -0.000000238 -0.000001383 -0.000000672 24 6 -0.000000494 -0.000001141 -0.000000619 25 6 -0.000000353 -0.000000705 -0.000000572 26 6 0.000000039 0.000000589 0.000000174 27 6 -0.000000293 0.000000449 0.000000152 28 6 -0.000000159 0.000000566 0.000000214 29 6 -0.000000047 0.000001011 0.000000287 30 6 0.000000045 0.000001152 0.000000601 31 6 0.000000280 0.000000834 0.000000566 32 1 0.000000881 -0.000001081 0.000000233 33 1 0.000000884 0.000000170 0.000000752 34 1 -0.000000123 -0.000000118 -0.000000174 35 1 0.000000003 0.000000876 0.000000356 36 1 -0.000000078 0.000000160 0.000000156 37 1 0.000000032 -0.000000550 -0.000000175 38 1 -0.000000071 -0.000001245 -0.000000560 39 1 -0.000000615 -0.000001294 -0.000000952 40 1 -0.000000498 -0.000000601 -0.000000565 41 1 -0.000000266 0.000000140 -0.000000167 42 1 -0.000000061 0.000001141 0.000000377 43 1 0.000000236 0.000001423 0.000000711 44 1 0.000000638 0.000000478 0.000000607 45 1 0.000000499 0.000000030 0.000000369 46 1 -0.000000742 0.000000552 -0.000000300 47 1 -0.000000701 0.000000997 -0.000000102 48 1 -0.000000602 0.000000977 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000057 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= -5.46D-12 DEPred=-2.41D-11 R= 2.27D-01 Trust test= 2.27D-01 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.70309436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.239778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976757 6.695603 2 9 0 -1.994335 10.815300 2.800158 3 9 0 2.387428 9.359493 -0.035677 4 8 0 1.081004 8.426312 4.480075 5 7 0 1.111725 11.204391 5.090342 6 7 0 2.122917 10.931876 5.939937 7 7 0 2.690463 12.624059 4.552350 8 7 0 -0.489789 7.380855 6.490494 9 7 0 3.765627 4.212192 11.970145 10 6 0 3.042704 11.807986 5.577986 11 6 0 1.467091 12.210258 4.272034 12 6 0 -0.110324 10.433981 5.116343 13 6 0 -0.055215 9.193694 4.184460 14 6 0 -1.352952 8.342998 4.379189 15 6 0 -1.366358 7.119124 3.456263 16 6 0 -1.476126 7.894305 5.808613 17 6 0 -2.183973 7.277377 8.050635 18 6 0 -0.864729 7.031737 7.769228 19 6 0 2.980447 4.692241 11.259919 20 6 0 0.122833 6.437037 8.679357 21 6 0 -0.115430 6.360048 10.059234 22 6 0 0.815435 5.786374 10.908629 23 6 0 2.015160 5.281929 10.387159 24 6 0 2.268679 5.360015 9.011461 25 6 0 1.328020 5.933053 8.170802 26 6 0 0.069223 9.646551 2.735064 27 6 0 1.185621 9.289123 1.978590 28 6 0 1.300296 9.719482 0.666062 29 6 0 0.336644 10.505353 0.054529 30 6 0 -0.781845 10.868899 0.796894 31 6 0 -0.894630 10.438573 2.108510 32 1 0 4.000347 11.863013 6.078396 33 1 0 0.811885 12.606919 3.508965 34 1 0 0.897430 7.979335 5.329612 35 1 0 -2.211487 8.977560 4.142635 36 1 0 -2.733964 7.070055 8.957442 37 1 0 -1.029334 6.766644 10.479626 38 1 0 0.623687 5.733792 11.974866 39 1 0 3.197050 4.969403 8.608662 40 1 0 1.518864 5.987182 7.104870 41 1 0 1.958414 8.674983 2.423759 42 1 0 0.460282 10.822960 -0.974652 43 1 0 -1.568522 11.481838 0.370999 44 1 0 -0.941627 11.084361 4.839486 45 1 0 -0.251112 10.109716 6.148893 46 1 0 -0.485599 6.498872 3.638249 47 1 0 -2.260934 6.517511 3.635839 48 1 0 -1.365849 7.427491 2.407930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710065 5.418595 0.000000 4 O 4.634305 4.241119 4.792660 0.000000 5 N 5.441517 3.878653 5.595279 2.844485 0.000000 6 N 5.931744 5.179147 6.184685 3.081336 1.348549 7 N 7.626898 5.318751 5.639080 4.496295 2.190275 8 N 2.553697 5.260955 7.401641 2.757201 4.375466 9 N 9.342771 12.683330 13.135217 9.003730 10.161974 10 C 7.212066 5.837252 6.159360 4.060714 2.081057 11 C 6.590541 4.011707 5.246929 3.809277 1.344500 12 C 4.083913 3.009919 5.825513 2.419677 1.444857 13 C 4.031218 2.882027 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874925 2.437470 3.842908 15 C 3.712535 3.806119 5.594981 2.957450 5.049803 16 C 1.734592 4.225110 7.157482 2.930351 4.262576 17 C 1.713029 6.334065 9.519525 4.972829 5.920000 18 C 2.540626 6.346891 8.769921 4.068077 5.337962 19 C 8.183119 11.567535 12.236234 7.969784 9.163181 20 C 3.979655 7.629979 9.466835 4.744395 6.048686 21 C 4.695206 8.722026 10.824426 6.068601 7.047230 22 C 6.069208 9.946467 11.619646 6.954575 7.955825 23 C 6.759194 10.210623 11.198242 6.756732 7.996749 24 C 6.292592 9.301275 9.892454 5.598769 7.132352 25 C 4.977818 7.982368 8.955955 4.460809 6.109256 26 C 5.260948 2.372442 3.624015 2.357488 3.010152 27 C 6.418413 3.621644 2.346607 2.648171 3.654684 28 C 7.588212 4.075509 1.343088 4.033246 4.670629 29 C 7.835510 3.614969 2.350925 4.945901 5.142842 30 C 6.922662 2.342237 3.607737 4.796067 4.704452 31 C 5.602350 1.352646 4.066185 3.684650 3.674678 32 H 7.999566 6.912363 6.800810 4.784152 3.123167 33 H 6.771570 3.403994 5.058913 4.300344 2.134888 34 H 4.096395 4.775264 5.736834 0.977344 3.241012 35 H 2.843640 2.286195 6.225285 3.355329 4.111042 36 H 2.447687 7.244727 10.599357 6.036575 6.843721 37 H 4.419058 8.734819 11.356440 6.572871 7.302199 38 H 6.765841 10.809765 12.669240 7.976885 8.806946 39 H 7.118194 9.739800 9.728976 5.785594 7.456690 40 H 4.922039 7.360966 7.944450 3.609795 5.607437 41 H 6.555247 4.510749 2.588713 2.249471 3.771664 42 H 8.869207 4.502709 2.595632 5.990264 6.111794 43 H 7.364440 2.554682 4.507690 5.765478 5.434418 44 H 4.146613 2.310724 6.150203 3.359381 2.072098 45 H 3.494408 3.840664 6.765622 2.719069 2.043568 46 H 4.204345 4.648681 5.471304 2.622583 5.177058 47 H 3.462162 4.386391 6.569943 3.940153 5.954599 48 H 4.608853 3.467865 4.877595 3.358350 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442870 6.431298 0.000000 9 N 9.176930 11.266728 7.627291 0.000000 10 C 1.320828 1.357194 5.736782 9.953814 0.000000 11 C 2.201424 1.321532 5.663398 11.336368 2.085638 12 C 2.431783 3.599852 3.369550 10.035350 3.470243 13 C 3.293514 4.409251 2.965305 10.001555 4.286437 14 C 4.606505 5.891237 2.475556 10.044204 5.724076 15 C 5.734174 6.925569 3.169137 10.357302 6.776943 16 C 4.711389 6.427226 1.304397 8.888105 5.982467 17 C 6.029901 8.036487 2.305430 7.756007 7.345649 18 C 5.242463 7.366258 1.377543 6.858406 6.548445 19 C 8.244429 10.391791 6.482176 1.162487 9.106156 20 C 5.631015 7.867919 2.461142 5.389728 6.855016 21 C 6.548313 8.799809 3.730696 4.829852 7.728870 22 C 7.271423 9.522182 4.875028 3.508346 8.344837 23 C 7.191056 9.402547 5.085691 2.591201 8.171500 24 C 6.364051 8.533927 4.248320 3.508869 7.346034 25 C 5.531441 7.727807 2.867751 4.830973 6.646629 26 C 4.017578 4.363368 4.421440 11.335008 4.647106 27 C 4.389696 4.473320 5.177428 11.500558 4.769599 28 C 5.473607 5.047016 6.526683 12.813681 5.614697 29 C 6.165284 5.500889 7.201883 13.904809 6.287144 30 C 5.906988 5.407491 6.683474 13.777982 6.194182 31 C 4.901915 4.858147 5.358667 12.559365 5.423573 32 H 2.100222 2.150303 6.357743 9.659341 1.081906 33 H 3.230202 2.148954 6.155942 12.279561 3.145742 34 H 3.254506 5.039104 1.905309 8.155648 4.395732 35 H 5.082982 6.123229 3.320565 10.940957 6.138246 36 H 6.899876 8.926153 3.349440 7.712874 8.199915 37 H 6.920593 9.125721 4.072043 5.633695 8.125435 38 H 8.104821 10.336396 5.833608 3.490999 9.146997 39 H 6.620191 8.677791 4.888202 3.492308 7.481647 40 H 5.115852 7.206673 2.520807 5.645303 6.207674 41 H 4.181403 4.545547 4.920041 10.691866 4.576083 42 H 7.112508 6.226189 8.275212 14.906218 7.111697 43 H 6.703898 6.076785 7.445129 14.691531 6.962936 44 H 3.259705 3.955400 4.079944 10.965001 4.116297 45 H 2.521036 4.186136 2.760497 9.208798 3.749571 46 H 5.635038 6.959948 2.985500 9.629243 6.663197 47 H 6.634277 7.914939 3.468627 10.540142 7.738839 48 H 6.076782 6.932282 4.175761 11.318399 6.976627 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380051 1.552339 0.000000 14 C 4.787465 2.541600 1.563880 0.000000 15 C 5.883329 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479214 17 C 7.207038 4.782702 4.811568 3.912245 4.669239 18 C 6.669695 4.379748 4.263793 3.667443 4.342918 19 C 10.375035 8.959016 8.918545 8.913519 9.256432 20 C 7.386583 5.359571 5.275885 4.929714 5.473906 21 C 8.379797 6.405398 6.522740 6.142187 6.763153 22 C 9.259337 7.483840 7.588301 7.339742 7.878718 23 C 9.257260 7.670907 7.619831 7.537242 7.927626 24 C 8.368425 6.824715 6.587680 6.593356 6.867910 25 C 7.390739 5.626447 5.332545 5.231804 5.558175 26 C 3.299834 2.514513 1.523586 2.534754 2.994814 27 C 3.724532 3.582690 2.532715 3.619720 3.661285 28 C 4.385752 4.722855 3.806966 4.766733 4.653830 29 C 4.687426 5.082011 4.350900 5.121835 5.092991 30 C 4.351271 4.392919 3.848364 4.420314 4.634082 31 C 3.660249 3.108410 2.562012 3.123696 3.613545 32 H 3.130640 4.457050 5.211511 6.628395 7.627686 33 H 1.081162 2.855835 3.585842 4.860538 5.904525 34 H 4.398147 2.662018 1.921868 2.469772 3.061721 35 H 4.898879 2.735719 2.167480 1.093485 2.153864 36 H 8.125490 5.740517 5.870851 4.948533 5.668838 37 H 8.625500 6.561916 6.816787 6.309117 7.040273 38 H 10.098988 8.346849 8.551155 8.270995 8.856975 39 H 8.615630 7.279878 6.927873 7.069095 7.210632 40 H 6.837712 5.136391 4.613918 4.607226 4.787288 41 H 4.019414 3.824102 2.724671 3.859931 3.813250 42 H 5.519600 6.130018 5.434766 6.172653 6.057064 43 H 4.996360 5.073720 4.697679 5.095525 5.347242 44 H 2.718744 1.091196 2.188471 2.810006 4.220996 45 H 3.299560 1.091388 2.176343 2.732617 4.175843 46 H 6.069153 4.220270 2.783100 2.168432 1.092506 47 H 6.834492 4.706990 3.511145 2.170116 1.092910 48 H 5.863045 4.236842 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227241 0.000000 21 C 4.719450 3.025695 2.501348 3.715869 1.402411 22 C 5.975348 4.403143 3.772230 2.451082 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541157 4.942223 3.762451 2.451142 2.423824 25 C 4.158086 3.762412 2.485260 3.716554 1.401822 26 C 3.860722 6.240607 5.749116 10.280738 6.755626 27 C 4.868212 7.229869 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573674 8.983933 8.545519 12.897393 9.538583 30 C 5.869205 8.214728 7.958903 12.719310 9.088073 31 C 4.527936 6.853059 6.606902 11.479758 7.760384 32 H 6.768692 7.947553 7.061807 8.905524 7.158306 33 H 5.721198 7.616164 7.214121 11.288139 8.079307 34 H 2.422899 4.170342 3.155134 7.093129 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939274 37 H 4.825930 2.737523 2.728301 4.581522 2.162660 38 H 6.862922 5.066082 4.646227 2.674003 3.406726 39 H 6.183357 5.881628 4.632053 2.674491 3.407309 40 H 3.779863 4.033618 2.685885 4.591028 2.151809 41 H 4.884953 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050824 9.622083 13.914801 10.608963 43 H 6.515104 8.776849 8.662131 13.614710 9.866079 44 H 3.376589 5.133033 5.001307 9.872377 6.121708 45 H 2.554309 3.921061 3.532134 8.118781 4.475674 46 H 2.763849 4.791628 4.182424 8.565468 5.078069 47 H 2.689319 4.480374 4.393032 9.430286 5.579059 48 H 3.434345 5.703682 5.399191 10.233748 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789600 2.427538 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029861 9.070004 9.021704 7.912343 6.702379 27 C 8.693044 9.599577 9.351457 8.128479 7.044641 28 C 10.075801 10.982469 10.709931 9.465116 8.405887 29 C 10.838913 11.845231 11.698923 10.508753 9.368171 30 C 10.323022 11.429372 11.445988 10.350489 9.120780 31 C 8.969700 10.099969 10.178107 9.135043 7.873453 32 H 7.941620 8.390493 8.112772 7.341018 6.832563 33 H 9.098865 10.063542 10.119926 9.215061 8.157181 34 H 5.100715 5.995100 5.839871 4.721988 3.527752 35 H 6.800806 8.069982 8.397399 7.540822 6.166300 36 H 2.928271 4.248906 5.272158 5.287115 4.290838 37 H 1.085021 2.132639 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873847 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243799 9.035678 8.656313 7.381267 6.398756 42 H 11.916194 12.911457 12.736225 11.525474 10.406896 43 H 11.054687 12.213239 12.312802 11.263144 10.000795 44 H 7.088547 8.245631 8.554968 7.776862 6.541020 45 H 5.419334 6.517968 6.812225 6.091249 4.901662 46 H 6.433144 7.420159 7.299488 6.144465 4.914611 47 H 6.774067 7.930453 8.086530 7.124220 5.812751 48 H 7.825946 8.928222 8.927639 7.816065 6.534598 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380243 2.723132 2.395690 1.385005 32 H 5.616432 5.599643 6.417037 7.180037 7.193879 33 H 3.148690 3.672805 4.081413 4.071309 3.593886 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762325 4.039864 4.996962 5.053684 4.100612 36 H 7.294805 8.306129 9.593837 10.024558 9.210675 37 H 8.335403 9.139832 10.509637 11.159143 10.518795 38 H 10.049431 10.624578 12.009687 12.843076 12.381111 39 H 8.133768 8.164783 9.447001 10.583093 10.566900 40 H 5.881126 6.106767 7.445541 8.456880 8.301504 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741844 3.991590 4.930171 4.986486 4.051482 45 H 3.459966 4.486535 5.711444 6.135410 5.431568 46 H 3.321364 3.651431 4.732405 5.437925 5.220939 47 H 4.003988 4.723034 5.635118 5.956179 5.402026 48 H 2.662833 3.187476 3.923730 4.232046 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461410 0.000000 33 H 3.094380 4.161930 0.000000 34 H 4.431121 5.027100 4.973592 0.000000 35 H 2.829547 7.117576 4.765980 3.474296 0.000000 36 H 7.850983 8.752845 8.539076 5.212961 5.205183 37 H 9.142034 8.404850 9.278417 5.630780 6.814917 38 H 11.035634 9.150822 10.906273 7.019743 8.938908 39 H 9.428979 7.387110 9.488286 5.010001 8.078551 40 H 7.113609 6.460402 7.566457 2.739779 5.624296 41 H 3.368901 5.262071 4.237018 3.170740 4.520416 42 H 3.389606 7.959853 4.838280 6.929723 6.060567 43 H 2.135762 7.983231 4.096214 6.552579 4.572751 44 H 2.806685 5.154057 2.676429 3.641915 2.556708 45 H 4.104504 4.599340 3.786186 2.555170 3.024883 46 H 4.246017 7.406217 6.245673 2.639176 3.062187 47 H 4.424280 8.587440 6.821965 3.870538 2.512196 48 H 3.062404 7.870340 5.725494 3.736736 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305399 0.000000 38 H 4.707893 2.456624 0.000000 39 H 6.301691 4.959123 4.305556 0.000000 40 H 4.763526 4.299983 4.958065 2.472565 0.000000 41 H 8.202635 8.801442 10.082447 7.315638 5.415743 42 H 11.087561 12.242269 13.914609 11.558285 9.475443 43 H 9.723636 11.167279 13.133756 11.531764 9.223243 44 H 6.023678 7.103629 9.054968 8.290238 6.096492 45 H 4.826183 5.526030 7.338661 6.660563 4.587155 46 H 5.803035 6.868172 8.444823 6.372298 4.036973 47 H 5.371083 6.958184 8.858590 7.544217 5.157741 48 H 6.700419 8.105692 9.917315 8.081542 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477843 5.986475 4.529720 0.000000 45 H 4.562574 7.194421 6.082955 1.772368 0.000000 46 H 3.490508 6.393066 6.056204 4.762106 4.404147 47 H 4.891495 6.870119 5.981903 4.903617 4.822734 48 H 3.550664 5.128921 4.541795 4.411931 4.736219 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564426445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000024 -0.000001 0.000005 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2543 531. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3128 1504. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000193 0.000000488 0.000000416 2 9 0.000000269 0.000001092 0.000000694 3 9 -0.000000423 0.000000474 0.000000003 4 8 -0.000000116 0.000000002 -0.000000194 5 7 0.000000708 -0.000000367 0.000000602 6 7 0.000000495 -0.000000452 0.000000037 7 7 0.000001168 -0.000000278 0.000000493 8 7 0.000000235 -0.000000079 -0.000000092 9 7 -0.000000507 -0.000002034 -0.000001187 10 6 0.000000814 -0.000000832 0.000000297 11 6 0.000000688 -0.000000209 0.000000708 12 6 0.000000657 0.000000328 0.000000350 13 6 0.000000177 0.000000295 0.000000375 14 6 -0.000000093 0.000000516 0.000000071 15 6 -0.000000600 0.000000811 -0.000000083 16 6 -0.000000588 0.000000681 -0.000000145 17 6 -0.000000053 0.000000234 -0.000000109 18 6 -0.000000604 -0.000000132 0.000000287 19 6 -0.000000088 -0.000001922 -0.000000702 20 6 -0.000000200 -0.000000510 -0.000000347 21 6 -0.000000128 -0.000000668 -0.000000382 22 6 -0.000000288 -0.000001021 -0.000000510 23 6 -0.000000437 -0.000001270 -0.000000801 24 6 -0.000000417 -0.000001148 -0.000000964 25 6 -0.000000377 -0.000000772 -0.000000586 26 6 -0.000000034 0.000000527 0.000000317 27 6 0.000000049 0.000000355 -0.000000120 28 6 -0.000000245 0.000000710 -0.000000003 29 6 -0.000000020 0.000000930 0.000000455 30 6 0.000000251 0.000001112 0.000000436 31 6 -0.000000025 0.000001066 0.000000322 32 1 0.000000963 -0.000001051 0.000000224 33 1 0.000000795 0.000000292 0.000000626 34 1 -0.000000223 -0.000000123 -0.000000117 35 1 -0.000000027 0.000000950 0.000000335 36 1 0.000000096 0.000000164 -0.000000109 37 1 0.000000109 -0.000000553 -0.000000192 38 1 -0.000000030 -0.000001248 -0.000000505 39 1 -0.000000578 -0.000001347 -0.000000927 40 1 -0.000000492 -0.000000626 -0.000000623 41 1 -0.000000277 0.000000114 -0.000000101 42 1 -0.000000073 0.000001116 0.000000454 43 1 0.000000252 0.000001396 0.000000762 44 1 0.000000540 0.000000420 0.000000582 45 1 0.000000451 0.000000030 0.000000352 46 1 -0.000000658 0.000000527 -0.000000265 47 1 -0.000000712 0.000001000 -0.000000089 48 1 -0.000000593 0.000001013 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000071 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 2.55D-11 DEPred=-9.24D-12 R=-2.76D+00 Trust test=-2.76D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-5.23875666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95974 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91704 0.00000 0.00000 0.00000 0.00000 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3.14150 D30 0.92797 0.00000 0.00000 0.00001 0.00001 0.92798 D31 3.04408 0.00000 0.00000 0.00001 0.00001 3.04409 D32 -1.12551 -0.00000 0.00000 0.00001 0.00001 -1.12550 D33 3.05623 0.00000 0.00000 0.00001 0.00001 3.05624 D34 -1.11084 0.00000 0.00000 0.00001 0.00001 -1.11084 D35 1.00275 0.00000 0.00000 0.00001 0.00001 1.00276 D36 -1.13864 0.00000 0.00000 0.00001 0.00001 -1.13863 D37 0.97747 0.00000 0.00000 0.00001 0.00001 0.97748 D38 3.09106 -0.00000 0.00000 0.00001 0.00001 3.09107 D39 -1.05447 0.00000 0.00000 0.00000 0.00000 -1.05447 D40 1.07383 0.00000 0.00000 0.00000 0.00000 1.07383 D41 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13822 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03646 0.00000 0.00000 0.00000 0.00000 -1.03645 D44 1.02793 0.00000 0.00000 0.00000 0.00000 1.02793 D45 1.01223 -0.00000 0.00000 0.00000 0.00000 1.01223 D46 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D47 -1.07827 -0.00000 0.00000 0.00000 0.00000 -1.07826 D48 -0.01180 -0.00000 0.00000 -0.00000 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D85 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.11743 0.00000 0.00000 0.00000 0.00000 -3.11743 D88 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D91 0.00627 0.00000 0.00000 0.00000 0.00000 0.00627 D92 -3.13187 0.00000 0.00000 0.00000 0.00000 -3.13187 D93 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D95 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D96 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13298 D99 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D100 0.00487 0.00000 0.00000 -0.00000 -0.00000 0.00487 D101 -3.12679 0.00000 0.00000 -0.00000 -0.00000 -3.12679 D102 0.01503 0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.939428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976746 6.695596 2 9 0 -1.994332 10.815298 2.800161 3 9 0 2.387437 9.359505 -0.035673 4 8 0 1.081008 8.426307 4.480074 5 7 0 1.111719 11.204393 5.090344 6 7 0 2.122927 10.931870 5.939916 7 7 0 2.690434 12.624088 4.552355 8 7 0 -0.489788 7.380849 6.490491 9 7 0 3.765620 4.212187 11.970149 10 6 0 3.042699 11.807996 5.577967 11 6 0 1.467061 12.210281 4.272052 12 6 0 -0.110324 10.433973 5.116348 13 6 0 -0.055211 9.193690 4.184461 14 6 0 -1.352947 8.342991 4.379185 15 6 0 -1.366348 7.119118 3.456258 16 6 0 -1.476124 7.894297 5.808609 17 6 0 -2.183974 7.277369 8.050630 18 6 0 -0.864729 7.031732 7.769226 19 6 0 2.980441 4.692237 11.259923 20 6 0 0.122832 6.437034 8.679356 21 6 0 -0.115410 6.360094 10.059239 22 6 0 0.815454 5.786419 10.908636 23 6 0 2.015155 5.281927 10.387161 24 6 0 2.268654 5.359964 9.011456 25 6 0 1.327998 5.933004 8.170795 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978593 28 6 0 1.300304 9.719492 0.666066 29 6 0 0.336651 10.505362 0.054534 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000351 11.863021 6.078362 33 1 0 0.811837 12.606954 3.509002 34 1 0 0.897434 7.979329 5.329612 35 1 0 -2.211482 8.977552 4.142628 36 1 0 -2.733965 7.070042 8.957436 37 1 0 -1.029295 6.766731 10.479633 38 1 0 0.623722 5.733875 11.974878 39 1 0 3.197009 4.969315 8.608654 40 1 0 1.518825 5.987097 7.104858 41 1 0 1.958422 8.674988 2.423762 42 1 0 0.460290 10.822972 -0.974646 43 1 0 -1.568517 11.481843 0.371004 44 1 0 -0.941633 11.084348 4.839496 45 1 0 -0.251107 10.109704 6.148898 46 1 0 -0.485587 6.498867 3.638246 47 1 0 -2.260923 6.517503 3.635829 48 1 0 -1.365836 7.427486 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916607 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441517 3.878645 5.595276 2.844492 0.000000 6 N 5.931757 5.179138 6.184655 3.081327 1.348549 7 N 7.626897 5.318735 5.639088 4.496314 2.190276 8 N 2.553697 5.260953 7.401643 2.757201 4.375468 9 N 9.342770 12.683328 13.135221 9.003731 10.161981 10 C 7.212076 5.837237 6.159336 4.060717 2.081057 11 C 6.590533 4.011693 5.246952 3.809301 1.344500 12 C 4.083910 3.009921 5.825514 2.419678 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437469 3.842908 15 C 3.712537 3.806122 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334061 9.519526 4.972829 5.920000 18 C 2.540625 6.346887 8.769923 4.068077 5.337963 19 C 8.183118 11.567533 12.236238 7.969785 9.163187 20 C 3.979654 7.629975 9.466837 4.744394 6.048687 21 C 4.695208 8.722007 10.824415 6.068586 7.047197 22 C 6.069209 9.946451 11.619637 6.954562 7.955798 23 C 6.759192 10.210620 11.198245 6.756732 7.996754 24 C 6.292589 9.301285 9.892471 5.598784 7.132389 25 C 4.977815 7.982380 8.955972 4.460828 6.109296 26 C 5.260947 2.372442 3.624015 2.357488 3.010148 27 C 6.418414 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033246 4.670625 29 C 7.835509 3.614970 2.350925 4.945901 5.142835 30 C 6.922660 2.342237 3.607737 4.796067 4.704444 31 C 5.602349 1.352646 4.066185 3.684650 3.674671 32 H 7.999581 6.912348 6.800772 4.784150 3.123167 33 H 6.771554 3.403979 5.058968 4.300377 2.134888 34 H 4.096396 4.775264 5.736835 0.977345 3.241019 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244724 10.599358 6.036575 6.843722 37 H 4.419060 8.734786 11.356416 6.572844 7.302138 38 H 6.765843 10.809740 12.669223 7.976865 8.806901 39 H 7.118190 9.739822 9.729006 5.785622 7.456751 40 H 4.922033 7.360993 7.944483 3.609837 5.607511 41 H 6.555249 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111787 43 H 7.364437 2.554682 4.507690 5.765478 5.434410 44 H 4.146601 2.310726 6.150208 3.359381 2.072097 45 H 3.494410 3.840669 6.765620 2.719067 2.043569 46 H 4.204346 4.648684 5.471307 2.622579 5.177060 47 H 3.462165 4.386394 6.569943 3.940150 5.954600 48 H 4.608855 3.467870 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442877 6.431309 0.000000 9 N 9.176943 11.266755 7.627291 0.000000 10 C 1.320828 1.357194 5.736794 9.953840 0.000000 11 C 2.201424 1.321532 5.663404 11.336384 2.085638 12 C 2.431784 3.599852 3.369544 10.035345 3.470243 13 C 3.293506 4.409257 2.965303 10.001553 4.286433 14 C 4.606503 5.891240 2.475556 10.044203 5.724076 15 C 5.734167 6.925576 3.169137 10.357301 6.776940 16 C 4.711397 6.427231 1.304397 8.888105 5.982475 17 C 6.029915 8.036490 2.305430 7.756007 7.345662 18 C 5.242474 7.366267 1.377543 6.858406 6.548459 19 C 8.244442 10.391816 6.482176 1.162487 9.106181 20 C 5.631026 7.867932 2.461142 5.389728 6.855033 21 C 6.548290 8.799781 3.730691 4.829853 7.728848 22 C 7.271404 9.522162 4.875024 3.508347 8.344821 23 C 7.191068 9.402568 5.085691 2.591201 8.171522 24 C 6.364097 8.533989 4.248323 3.508869 7.346095 25 C 5.531491 7.727868 2.867756 4.830973 6.646691 26 C 4.017559 4.363368 4.421440 11.335008 4.647091 27 C 4.389671 4.473326 5.177429 11.500560 4.769581 28 C 5.473579 5.047018 6.526684 12.813684 5.614674 29 C 6.165258 5.500880 7.201883 13.904811 6.287118 30 C 5.906967 5.407477 6.683474 13.777982 6.194159 31 C 4.901898 4.858136 5.358666 12.559365 5.423555 32 H 2.100222 2.150303 6.357757 9.659375 1.081906 33 H 3.230202 2.148954 6.155946 12.279574 3.145742 34 H 3.254505 5.039123 1.905309 8.155648 4.395741 35 H 5.082982 6.123225 3.320565 10.940957 6.138244 36 H 6.899894 8.926156 3.349440 7.712872 8.199931 37 H 6.920543 9.125658 4.072034 5.633697 8.125382 38 H 8.104784 10.336352 5.833603 3.491000 9.146959 39 H 6.620262 8.677887 4.888208 3.492308 7.481740 40 H 5.115937 7.206774 2.520817 5.645304 6.207774 41 H 4.181377 4.545563 4.920042 10.691870 4.576069 42 H 7.112481 6.226179 8.275212 14.906221 7.111670 43 H 6.703880 6.076766 7.445128 14.691531 6.962912 44 H 3.259708 3.955396 4.079933 10.964992 4.116298 45 H 2.521045 4.186136 2.760490 9.208788 3.749576 46 H 5.635028 6.959960 2.985500 9.629241 6.663195 47 H 6.634274 7.914944 3.468628 10.540142 7.738839 48 H 6.076770 6.932285 4.175761 11.318398 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207033 4.782696 4.811567 3.912246 4.669241 18 C 6.669696 4.379741 4.263791 3.667442 4.342919 19 C 10.375050 8.959011 8.918544 8.913519 9.256431 20 C 7.386587 5.359563 5.275882 4.929713 5.473907 21 C 8.379764 6.405364 6.522722 6.142181 6.763159 22 C 9.259311 7.483810 7.588285 7.339738 7.878723 23 C 9.257271 7.670900 7.619829 7.537241 7.927626 24 C 8.368474 6.824732 6.587692 6.593359 6.867903 25 C 7.390788 5.626468 5.332560 5.231808 5.558168 26 C 3.299844 2.514513 1.523586 2.534754 2.994815 27 C 3.724553 3.582690 2.532715 3.619721 3.661286 28 C 4.385770 4.722856 3.806967 4.766733 4.653831 29 C 4.687433 5.082012 4.350900 5.121835 5.092993 30 C 4.351269 4.392920 3.848365 4.420314 4.634084 31 C 3.660247 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211505 6.628395 7.627680 33 H 1.081162 2.855833 3.585859 4.860544 5.904541 34 H 4.398166 2.662017 1.921867 2.469772 3.061719 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125484 5.740512 5.870850 4.948534 5.668839 37 H 8.625433 6.561859 6.816756 6.309106 7.040283 38 H 10.098939 8.346806 8.551132 8.270989 8.856983 39 H 8.615708 7.279913 6.927897 7.069102 7.210622 40 H 6.837799 5.136439 4.613951 4.607234 4.787273 41 H 4.019441 3.824102 2.724671 3.859931 3.813250 42 H 5.519606 6.130019 5.434767 6.172652 6.057066 43 H 4.996351 5.073721 4.697679 5.095524 5.347245 44 H 2.718735 1.091196 2.188471 2.810001 4.220993 45 H 3.299556 1.091388 2.176343 2.732619 4.175844 46 H 6.069168 4.220269 2.783099 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267217 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280738 6.755625 27 C 4.868213 7.229870 6.544557 10.511700 7.359633 28 C 6.122551 8.522672 7.897233 11.845926 8.739210 29 C 6.573674 8.983932 8.545518 12.897394 9.538583 30 C 5.869204 8.214726 7.958901 12.719310 9.088071 31 C 4.527934 6.853057 6.606900 11.479757 7.760381 32 H 6.768702 7.947573 7.061826 8.905557 7.158328 33 H 5.721196 7.616150 7.214116 11.288151 8.079307 34 H 2.422901 4.170343 3.155135 7.093130 3.768219 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407310 40 H 3.779867 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125618 6.264540 9.746003 6.892771 42 H 7.638022 10.050823 9.622082 13.914803 10.608963 43 H 6.515102 8.776847 8.662129 13.614709 9.866077 44 H 3.376579 5.133019 5.001292 9.872367 6.121694 45 H 2.554308 3.921056 3.532125 8.118770 4.475663 46 H 2.763849 4.791630 4.182426 8.565467 5.078070 47 H 2.689320 4.480378 4.393035 9.430286 5.579062 48 H 3.434345 5.703684 5.399192 10.233747 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029845 9.069990 9.021704 7.912357 6.702395 27 C 8.693030 9.599565 9.351459 8.128495 7.044658 28 C 10.075788 10.982458 10.709934 9.465132 8.405904 29 C 10.838898 11.845218 11.698924 10.508768 9.368187 30 C 10.323006 11.429358 11.445987 10.350502 9.120794 31 C 8.969683 10.099954 10.178106 9.135056 7.873467 32 H 7.941605 8.390483 8.112802 7.341088 6.832632 33 H 9.098826 10.063512 10.119933 9.215106 8.157226 34 H 5.100701 5.995088 5.839870 4.722002 3.527769 35 H 6.800800 8.069977 8.397398 7.540826 6.166305 36 H 2.928280 4.248911 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243787 9.035668 8.656316 7.381284 6.398774 42 H 11.916179 12.911444 12.736226 11.525488 10.406911 43 H 11.054669 12.213224 12.312800 11.263156 10.000807 44 H 7.088507 8.245596 8.554956 7.776874 6.541034 45 H 5.419295 6.517933 6.812214 6.091262 4.901680 46 H 6.433152 7.420166 7.299487 6.144456 4.914601 47 H 6.774082 7.930466 8.086530 7.124208 5.812737 48 H 7.825950 8.928226 8.927639 7.816060 6.534592 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616412 5.599615 6.417002 7.180002 7.193849 33 H 3.148717 3.672851 4.081461 4.071344 3.593902 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294805 8.306130 9.593838 10.024558 9.210674 37 H 8.335373 9.139806 10.509611 11.159115 10.518765 38 H 10.049409 10.624559 12.009668 12.843055 12.381088 39 H 8.133793 8.164811 9.447030 10.583120 10.566925 40 H 5.881159 6.106801 7.445574 8.456910 8.301533 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459967 4.486534 5.711443 6.135411 5.431570 46 H 3.321366 3.651433 4.732408 5.437928 5.220942 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461388 0.000000 33 H 3.094390 4.161930 0.000000 34 H 4.431121 5.027106 4.973616 0.000000 35 H 2.829544 7.117575 4.765973 3.474297 0.000000 36 H 7.850982 8.752870 8.539059 5.212961 5.205185 37 H 9.142003 8.404803 9.278344 5.630755 6.814905 38 H 11.035611 9.150790 10.906220 7.019725 8.938901 39 H 9.429003 7.387214 9.488362 5.010025 8.078559 40 H 7.113639 6.460508 7.566539 2.739821 5.624306 41 H 3.368901 5.262046 4.237069 3.170741 4.520414 42 H 3.389606 7.959815 4.838314 6.929723 6.060564 43 H 2.135761 7.983202 4.096217 6.552580 4.572748 44 H 2.806688 5.154059 2.676415 3.641912 2.556704 45 H 4.104507 4.599347 3.786179 2.555166 3.024890 46 H 4.246020 7.406211 6.245697 2.639173 3.062187 47 H 4.424281 8.587438 6.821976 3.870536 2.512196 48 H 3.062407 7.870327 5.725514 3.736733 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305425 0.000000 38 H 4.707904 2.456626 0.000000 39 H 6.301678 4.959124 4.305556 0.000000 40 H 4.763511 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801418 10.082429 7.315668 5.415780 42 H 11.087560 12.242241 13.914589 11.558312 9.475472 43 H 9.723634 11.167247 13.133732 11.531787 9.223269 44 H 6.023664 7.103566 9.054919 8.290267 6.096531 45 H 4.826180 5.525968 7.338613 6.660593 4.587201 46 H 5.803036 6.868184 8.444833 6.372284 4.036952 47 H 5.371086 6.958209 8.858610 7.544196 5.157711 48 H 6.700421 8.105697 9.917320 8.081534 5.697119 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490509 6.393069 6.056207 4.762102 4.404145 47 H 4.891495 6.870120 5.981904 4.903613 4.822736 48 H 3.550662 5.128922 4.541798 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561788539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000034 0.000004 -0.000010 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2286 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2400 567. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 0.000000659 0.000000220 2 9 0.000000362 0.000001074 0.000000648 3 9 -0.000000315 0.000000458 -0.000000079 4 8 -0.000000087 -0.000000026 -0.000000021 5 7 0.000000656 -0.000000044 0.000000458 6 7 0.000000707 -0.000000596 0.000000205 7 7 0.000000999 -0.000000516 0.000000582 8 7 -0.000000142 0.000000028 -0.000000164 9 7 -0.000000445 -0.000002072 -0.000001128 10 6 0.000000905 -0.000000622 0.000000358 11 6 0.000000774 -0.000000112 0.000000386 12 6 0.000000395 0.000000217 0.000000408 13 6 -0.000000053 0.000000350 0.000000071 14 6 -0.000000161 0.000000674 0.000000144 15 6 -0.000000582 0.000000806 -0.000000072 16 6 -0.000000215 0.000000327 0.000000135 17 6 -0.000000072 0.000000178 -0.000000001 18 6 -0.000000079 -0.000000105 -0.000000191 19 6 -0.000000429 -0.000001693 -0.000000996 20 6 -0.000000177 -0.000000536 -0.000000391 21 6 -0.000000068 -0.000000726 -0.000000321 22 6 -0.000000170 -0.000001126 -0.000000539 23 6 -0.000000315 -0.000001339 -0.000000802 24 6 -0.000000442 -0.000001145 -0.000000718 25 6 -0.000000419 -0.000000726 -0.000000579 26 6 0.000000021 0.000000577 0.000000189 27 6 -0.000000229 0.000000421 0.000000121 28 6 -0.000000174 0.000000595 0.000000137 29 6 -0.000000051 0.000000984 0.000000342 30 6 0.000000095 0.000001130 0.000000587 31 6 0.000000196 0.000000879 0.000000519 32 1 0.000000908 -0.000001064 0.000000231 33 1 0.000000873 0.000000222 0.000000696 34 1 -0.000000105 -0.000000136 -0.000000180 35 1 -0.000000018 0.000000876 0.000000348 36 1 -0.000000065 0.000000171 0.000000104 37 1 0.000000049 -0.000000572 -0.000000169 38 1 -0.000000058 -0.000001261 -0.000000533 39 1 -0.000000590 -0.000001297 -0.000000947 40 1 -0.000000468 -0.000000592 -0.000000560 41 1 -0.000000278 0.000000135 -0.000000145 42 1 -0.000000069 0.000001144 0.000000381 43 1 0.000000236 0.000001423 0.000000720 44 1 0.000000624 0.000000442 0.000000615 45 1 0.000000492 -0.000000007 0.000000333 46 1 -0.000000721 0.000000546 -0.000000282 47 1 -0.000000693 0.000001009 -0.000000098 48 1 -0.000000597 0.000000987 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000029 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= -4.55D-12 DEPred=-1.94D-11 R= 2.34D-01 Trust test= 2.34D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.52189817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 -0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 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 0.000018 0.000004 NO Predicted change in Energy=-6.854744D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976749 6.695599 2 9 0 -1.994332 10.815301 2.800161 3 9 0 2.387430 9.359496 -0.035676 4 8 0 1.081006 8.426309 4.480074 5 7 0 1.111724 11.204391 5.090344 6 7 0 2.122923 10.931871 5.939927 7 7 0 2.690452 12.624070 4.552352 8 7 0 -0.489789 7.380853 6.490493 9 7 0 3.765625 4.212194 11.970148 10 6 0 3.042704 11.807988 5.577976 11 6 0 1.467079 12.210267 4.272042 12 6 0 -0.110322 10.433977 5.116346 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352950 8.342996 4.379187 15 6 0 -1.366355 7.119123 3.456260 16 6 0 -1.476126 7.894301 5.808611 17 6 0 -2.183975 7.277371 8.050632 18 6 0 -0.864730 7.031734 7.769227 19 6 0 2.980445 4.692243 11.259922 20 6 0 0.122832 6.437036 8.679357 21 6 0 -0.115424 6.360065 10.059235 22 6 0 0.815442 5.786392 10.908632 23 6 0 2.015158 5.281931 10.387160 24 6 0 2.268670 5.359998 9.011460 25 6 0 1.328012 5.933036 8.170799 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300298 9.719485 0.666063 29 6 0 0.336646 10.505357 0.054532 30 6 0 -0.781842 10.868902 0.796897 31 6 0 -0.894628 10.438575 2.108513 32 1 0 4.000352 11.863013 6.078379 33 1 0 0.811865 12.606934 3.508982 34 1 0 0.897432 7.979331 5.329612 35 1 0 -2.211485 8.977558 4.142632 36 1 0 -2.733966 7.070045 8.957438 37 1 0 -1.029321 6.766676 10.479628 38 1 0 0.623699 5.733824 11.974870 39 1 0 3.197035 4.969373 8.608660 40 1 0 1.518849 5.987151 7.104865 41 1 0 1.958416 8.674983 2.423760 42 1 0 0.460284 10.822966 -0.974649 43 1 0 -1.568519 11.481843 0.371003 44 1 0 -0.941628 11.084356 4.839492 45 1 0 -0.251108 10.109710 6.148896 46 1 0 -0.485595 6.498870 3.638247 47 1 0 -2.260931 6.517509 3.635834 48 1 0 -1.365844 7.427490 2.407927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441520 3.878648 5.595278 2.844488 0.000000 6 N 5.931753 5.179142 6.184672 3.081332 1.348549 7 N 7.626901 5.318743 5.639084 4.496303 2.190275 8 N 2.553697 5.260954 7.401642 2.757201 4.375466 9 N 9.342771 12.683328 13.135218 9.003730 10.161974 10 C 7.212074 5.837244 6.159350 4.060715 2.081057 11 C 6.590540 4.011699 5.246940 3.809287 1.344500 12 C 4.083914 3.009920 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712534 3.806121 5.594979 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262578 17 C 1.713029 6.334064 9.519525 4.972830 5.920002 18 C 2.540625 6.346889 8.769922 4.068077 5.337963 19 C 8.183119 11.567533 12.236235 7.969784 9.163181 20 C 3.979654 7.629976 9.466836 4.744394 6.048685 21 C 4.695207 8.722018 10.824421 6.068595 7.047217 22 C 6.069208 9.946460 11.619642 6.954569 7.955813 23 C 6.759193 10.210620 11.198243 6.756731 7.996749 24 C 6.292591 9.301277 9.892460 5.598773 7.132363 25 C 4.977817 7.982371 8.955961 4.460815 6.109269 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648171 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670627 29 C 7.835510 3.614970 2.350925 4.945901 5.142839 30 C 6.922662 2.342237 3.607737 4.796067 4.704448 31 C 5.602350 1.352646 4.066185 3.684650 3.674675 32 H 7.999576 6.912355 6.800794 4.784151 3.123167 33 H 6.771565 3.403986 5.058938 4.300358 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241015 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244726 10.599357 6.036575 6.843724 37 H 4.419059 8.734806 11.356431 6.572861 7.302176 38 H 6.765841 10.809754 12.669233 7.976877 8.806927 39 H 7.118193 9.739807 9.728987 5.785603 7.456709 40 H 4.922037 7.360976 7.944462 3.609810 5.607463 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111791 43 H 7.364439 2.554682 4.507690 5.765478 5.434414 44 H 4.146610 2.310725 6.150206 3.359381 2.072098 45 H 3.494412 3.840666 6.765621 2.719068 2.043568 46 H 4.204344 4.648683 5.471303 2.622581 5.177058 47 H 3.462161 4.386393 6.569941 3.940152 5.954600 48 H 4.608853 3.467868 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442873 6.431302 0.000000 9 N 9.176932 11.266736 7.627291 0.000000 10 C 1.320828 1.357194 5.736787 9.953821 0.000000 11 C 2.201424 1.321532 5.663400 11.336371 2.085638 12 C 2.431783 3.599852 3.369547 10.035345 3.470243 13 C 3.293510 4.409254 2.965304 10.001553 4.286435 14 C 4.606504 5.891238 2.475556 10.044204 5.724076 15 C 5.734171 6.925572 3.169138 10.357304 6.776942 16 C 4.711394 6.427229 1.304397 8.888105 5.982471 17 C 6.029910 8.036491 2.305430 7.756008 7.345658 18 C 5.242469 7.366263 1.377543 6.858406 6.548452 19 C 8.244431 10.391798 6.482176 1.162487 9.106163 20 C 5.631020 7.867924 2.461142 5.389728 6.855023 21 C 6.548305 8.799799 3.730694 4.829853 7.728863 22 C 7.271416 9.522174 4.875027 3.508347 8.344831 23 C 7.191058 9.402553 5.085691 2.591201 8.171507 24 C 6.364065 8.533949 4.248321 3.508869 7.346054 25 C 5.531458 7.727829 2.867753 4.830973 6.646651 26 C 4.017569 4.363368 4.421439 11.335007 4.647099 27 C 4.389685 4.473323 5.177428 11.500558 4.769591 28 C 5.473594 5.047017 6.526683 12.813681 5.614687 29 C 6.165272 5.500885 7.201883 13.904809 6.287132 30 C 5.906978 5.407484 6.683474 13.777981 6.194171 31 C 4.901907 4.858141 5.358667 12.559364 5.423564 32 H 2.100222 2.150303 6.357749 9.659351 1.081906 33 H 3.230202 2.148954 6.155943 12.279563 3.145742 34 H 3.254506 5.039112 1.905309 8.155647 4.395736 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899887 8.926157 3.349440 7.712874 8.199926 37 H 6.920576 9.125699 4.072040 5.633696 8.125417 38 H 8.104807 10.336379 5.833606 3.491000 9.146983 39 H 6.620214 8.677825 4.888204 3.492308 7.481678 40 H 5.115881 7.206710 2.520811 5.645303 6.207710 41 H 4.181392 4.545555 4.920041 10.691867 4.576077 42 H 7.112496 6.226184 8.275211 14.906219 7.111685 43 H 6.703889 6.076775 7.445128 14.691530 6.962925 44 H 3.259706 3.955399 4.079938 10.964994 4.116298 45 H 2.521040 4.186136 2.760492 9.208790 3.749573 46 H 5.635033 6.959952 2.985501 9.629244 6.663196 47 H 6.634276 7.914941 3.468628 10.540144 7.738839 48 H 6.076776 6.932282 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207038 4.782701 4.811568 3.912245 4.669239 18 C 6.669696 4.379745 4.263792 3.667443 4.342919 19 C 10.375038 8.959011 8.918543 8.913519 9.256433 20 C 7.386584 5.359566 5.275883 4.929713 5.473907 21 C 8.379784 6.405384 6.522733 6.142185 6.763156 22 C 9.259326 7.483826 7.588294 7.339741 7.878721 23 C 9.257262 7.670901 7.619829 7.537242 7.927627 24 C 8.368441 6.824719 6.587683 6.593357 6.867909 25 C 7.390756 5.626452 5.332550 5.231805 5.558174 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582690 2.532715 3.619720 3.661284 28 C 4.385760 4.722856 3.806966 4.766733 4.653829 29 C 4.687429 5.082012 4.350900 5.121834 5.092990 30 C 4.351269 4.392920 3.848364 4.420314 4.634082 31 C 3.660247 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855834 3.585850 4.860540 5.904532 34 H 4.398155 2.662018 1.921868 2.469773 3.061721 35 H 4.898876 2.735719 2.167480 1.093485 2.153864 36 H 8.125490 5.740516 5.870851 4.948534 5.668838 37 H 8.625475 6.561894 6.816775 6.309112 7.040277 38 H 10.098968 8.346830 8.551145 8.270993 8.856979 39 H 8.615657 7.279888 6.927881 7.069097 7.210629 40 H 6.837744 5.136407 4.613929 4.607229 4.787283 41 H 4.019426 3.824103 2.724671 3.859930 3.813248 42 H 5.519603 6.130019 5.434766 6.172652 6.057064 43 H 4.996355 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176343 2.732618 4.175844 46 H 6.069158 4.220270 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511145 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280737 6.755625 27 C 4.868212 7.229870 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538583 30 C 5.869204 8.214727 7.958902 12.719309 9.088072 31 C 4.527935 6.853058 6.606901 11.479756 7.760382 32 H 6.768697 7.947565 7.061816 8.905534 7.158315 33 H 5.721198 7.616159 7.214119 11.288141 8.079306 34 H 2.422901 4.170343 3.155135 7.093128 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779865 4.033615 2.685885 4.591028 2.151809 41 H 4.884953 7.125617 6.264538 9.746000 6.892770 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776848 8.662130 13.614709 9.866078 44 H 3.376585 5.133028 5.001300 9.872369 6.121700 45 H 2.554310 3.921061 3.532130 8.118773 4.475668 46 H 2.763849 4.791628 4.182425 8.565470 5.078070 47 H 2.689319 4.480374 4.393033 9.430288 5.579061 48 H 3.434345 5.703682 5.399192 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029854 9.069998 9.021703 7.912347 6.702384 27 C 8.693038 9.599572 9.351457 8.128485 7.044646 28 C 10.075796 10.982464 10.709932 9.465121 8.405893 29 C 10.838907 11.845225 11.698922 10.508758 9.368176 30 C 10.323015 11.429366 11.445986 10.350493 9.120784 31 C 8.969693 10.099962 10.178106 9.135047 7.873457 32 H 7.941616 8.390490 8.112782 7.341042 6.832588 33 H 9.098849 10.063529 10.119927 9.215076 8.157197 34 H 5.100710 5.995095 5.839869 4.721992 3.527757 35 H 6.800804 8.069980 8.397398 7.540823 6.166302 36 H 2.928275 4.248908 5.272157 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243794 9.035674 8.656314 7.381272 6.398762 42 H 11.916188 12.911451 12.736224 11.525478 10.406901 43 H 11.054679 12.213232 12.312800 11.263148 10.000799 44 H 7.088529 8.245615 8.554960 7.776863 6.541022 45 H 5.419317 6.517952 6.812217 6.091250 4.901665 46 H 6.433148 7.420163 7.299489 6.144463 4.914608 47 H 6.774074 7.930459 8.086532 7.124217 5.812747 48 H 7.825948 8.928224 8.927640 7.816064 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616423 5.599631 6.417022 7.180021 7.193865 33 H 3.148702 3.672826 4.081435 4.071325 3.593893 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294805 8.306129 9.593837 10.024558 9.210675 37 H 8.335391 9.139822 10.509627 11.159132 10.518783 38 H 10.049422 10.624571 12.009679 12.843068 12.381101 39 H 8.133776 8.164792 9.447011 10.583102 10.566908 40 H 5.881138 6.106779 7.445553 8.456890 8.301514 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991592 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651430 4.732404 5.437925 5.220939 47 H 4.003988 4.723033 5.635117 5.956179 5.402027 48 H 2.662833 3.187475 3.923729 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461400 0.000000 33 H 3.094384 4.161931 0.000000 34 H 4.431121 5.027102 4.973602 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850983 8.752860 8.539070 5.212962 5.205184 37 H 9.142021 8.404835 9.278388 5.630770 6.814912 38 H 11.035624 9.150811 10.906251 7.019736 8.938905 39 H 9.428987 7.387145 9.488313 5.010008 8.078554 40 H 7.113620 6.460440 7.566487 2.739793 5.624300 41 H 3.368901 5.262061 4.237041 3.170741 4.520414 42 H 3.389606 7.959836 4.838295 6.929723 6.060565 43 H 2.135761 7.983217 4.096214 6.552580 4.572749 44 H 2.806687 5.154058 2.676423 3.641914 2.556706 45 H 4.104505 4.599343 3.786183 2.555168 3.024886 46 H 4.246018 7.406213 6.245683 2.639175 3.062187 47 H 4.424280 8.587439 6.821969 3.870537 2.512196 48 H 3.062405 7.870333 5.725502 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305410 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301686 4.959123 4.305556 0.000000 40 H 4.763520 4.299983 4.958065 2.472565 0.000000 41 H 8.202635 8.801433 10.082440 7.315649 5.415756 42 H 11.087560 12.242258 13.914601 11.558294 9.475453 43 H 9.723635 11.167266 13.133745 11.531772 9.223252 44 H 6.023673 7.103603 9.054946 8.290246 6.096504 45 H 4.826184 5.526005 7.338640 6.660570 4.587169 46 H 5.803034 6.868177 8.444828 6.372294 4.036967 47 H 5.371082 6.958194 8.858599 7.544211 5.157732 48 H 6.700419 8.105694 9.917317 8.081541 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490507 6.393066 6.056205 4.762104 4.404146 47 H 4.891493 6.870118 5.981903 4.903615 4.822735 48 H 3.550661 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563675175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000020 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2813 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2788 366. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 0.000000623 0.000000226 2 9 0.000000304 0.000001084 0.000000656 3 9 -0.000000381 0.000000472 -0.000000041 4 8 -0.000000153 -0.000000009 -0.000000126 5 7 0.000000701 -0.000000121 0.000000335 6 7 0.000000649 -0.000000570 0.000000320 7 7 0.000000865 -0.000000410 0.000000411 8 7 -0.000000211 0.000000013 -0.000000068 9 7 -0.000000439 -0.000002069 -0.000001129 10 6 0.000000839 -0.000000781 0.000000303 11 6 0.000000880 -0.000000028 0.000000626 12 6 0.000000478 0.000000129 0.000000391 13 6 0.000000095 0.000000313 0.000000220 14 6 -0.000000149 0.000000608 0.000000146 15 6 -0.000000558 0.000000789 -0.000000094 16 6 -0.000000113 0.000000466 0.000000043 17 6 0.000000019 0.000000176 0.000000026 18 6 -0.000000183 -0.000000125 -0.000000088 19 6 -0.000000349 -0.000001774 -0.000000920 20 6 -0.000000232 -0.000000512 -0.000000367 21 6 -0.000000077 -0.000000711 -0.000000398 22 6 -0.000000170 -0.000001080 -0.000000522 23 6 -0.000000371 -0.000001300 -0.000000776 24 6 -0.000000461 -0.000001143 -0.000000847 25 6 -0.000000403 -0.000000759 -0.000000538 26 6 0.000000003 0.000000552 0.000000268 27 6 -0.000000108 0.000000400 0.000000002 28 6 -0.000000165 0.000000625 0.000000091 29 6 -0.000000048 0.000000977 0.000000374 30 6 0.000000147 0.000001134 0.000000501 31 6 0.000000110 0.000000966 0.000000450 32 1 0.000000948 -0.000001058 0.000000233 33 1 0.000000871 0.000000220 0.000000721 34 1 -0.000000190 -0.000000101 -0.000000151 35 1 -0.000000019 0.000000907 0.000000342 36 1 -0.000000002 0.000000152 0.000000044 37 1 0.000000066 -0.000000544 -0.000000176 38 1 -0.000000038 -0.000001252 -0.000000532 39 1 -0.000000598 -0.000001323 -0.000000926 40 1 -0.000000495 -0.000000618 -0.000000583 41 1 -0.000000274 0.000000129 -0.000000133 42 1 -0.000000066 0.000001127 0.000000415 43 1 0.000000245 0.000001408 0.000000739 44 1 0.000000589 0.000000445 0.000000581 45 1 0.000000477 0.000000036 0.000000356 46 1 -0.000000710 0.000000542 -0.000000284 47 1 -0.000000713 0.000001000 -0.000000095 48 1 -0.000000597 0.000000993 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000025 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-12 DEPred=-6.85D-12 R= 4.64D-01 Trust test= 4.64D-01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.14854861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.132897D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976749 6.695597 2 9 0 -1.994332 10.815298 2.800161 3 9 0 2.387436 9.359504 -0.035673 4 8 0 1.081008 8.426308 4.480075 5 7 0 1.111719 11.204394 5.090343 6 7 0 2.122926 10.931872 5.939918 7 7 0 2.690434 12.624088 4.552354 8 7 0 -0.489788 7.380849 6.490491 9 7 0 3.765619 4.212185 11.970149 10 6 0 3.042699 11.807998 5.577968 11 6 0 1.467062 12.210280 4.272049 12 6 0 -0.110323 10.433974 5.116348 13 6 0 -0.055211 9.193690 4.184461 14 6 0 -1.352947 8.342992 4.379185 15 6 0 -1.366348 7.119118 3.456259 16 6 0 -1.476124 7.894298 5.808609 17 6 0 -2.183973 7.277372 8.050631 18 6 0 -0.864729 7.031733 7.769226 19 6 0 2.980441 4.692235 11.259922 20 6 0 0.122832 6.437034 8.679356 21 6 0 -0.115412 6.360090 10.059239 22 6 0 0.815452 5.786415 10.908635 23 6 0 2.015155 5.281925 10.387160 24 6 0 2.268656 5.359966 9.011457 25 6 0 1.327999 5.933007 8.170796 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978593 28 6 0 1.300304 9.719491 0.666066 29 6 0 0.336651 10.505361 0.054534 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894626 10.438574 2.108514 32 1 0 4.000350 11.863025 6.078364 33 1 0 0.811840 12.606950 3.508998 34 1 0 0.897434 7.979329 5.329612 35 1 0 -2.211482 8.977552 4.142629 36 1 0 -2.733964 7.070047 8.957437 37 1 0 -1.029298 6.766724 10.479633 38 1 0 0.623719 5.733868 11.974877 39 1 0 3.197011 4.969319 8.608654 40 1 0 1.518827 5.987102 7.104859 41 1 0 1.958421 8.674988 2.423762 42 1 0 0.460289 10.822971 -0.974646 43 1 0 -1.568517 11.481842 0.371004 44 1 0 -0.941633 11.084349 4.839496 45 1 0 -0.251106 10.109705 6.148897 46 1 0 -0.485588 6.498867 3.638247 47 1 0 -2.260923 6.517503 3.635830 48 1 0 -1.365836 7.427486 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916606 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441516 3.878645 5.595276 2.844491 0.000000 6 N 5.931755 5.179138 6.184658 3.081329 1.348549 7 N 7.626896 5.318734 5.639087 4.496313 2.190275 8 N 2.553697 5.260954 7.401643 2.757201 4.375469 9 N 9.342770 12.683329 13.135222 9.003732 10.161983 10 C 7.212074 5.837238 6.159339 4.060718 2.081057 11 C 6.590532 4.011693 5.246950 3.809299 1.344500 12 C 4.083909 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842908 15 C 3.712538 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334061 9.519526 4.972829 5.919999 18 C 2.540625 6.346887 8.769923 4.068077 5.337964 19 C 8.183118 11.567533 12.236239 7.969785 9.163189 20 C 3.979654 7.629975 9.466837 4.744394 6.048688 21 C 4.695207 8.722008 10.824416 6.068587 7.047201 22 C 6.069209 9.946452 11.619638 6.954563 7.955802 23 C 6.759192 10.210620 11.198245 6.756732 7.996755 24 C 6.292589 9.301285 9.892470 5.598784 7.132388 25 C 4.977815 7.982379 8.955972 4.460827 6.109295 26 C 5.260947 2.372442 3.624015 2.357488 3.010148 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033247 4.670625 29 C 7.835509 3.614970 2.350925 4.945901 5.142835 30 C 6.922660 2.342237 3.607737 4.796067 4.704444 31 C 5.602348 1.352646 4.066185 3.684650 3.674671 32 H 7.999579 6.912348 6.800776 4.784152 3.123167 33 H 6.771553 3.403978 5.058962 4.300374 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241019 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244723 10.599358 6.036575 6.843721 37 H 4.419060 8.734788 11.356418 6.572846 7.302143 38 H 6.765842 10.809742 12.669224 7.976867 8.806906 39 H 7.118191 9.739820 9.729005 5.785621 7.456749 40 H 4.922034 7.360991 7.944481 3.609834 5.607508 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990265 6.111787 43 H 7.364437 2.554682 4.507690 5.765478 5.434410 44 H 4.146599 2.310726 6.150208 3.359381 2.072097 45 H 3.494408 3.840668 6.765620 2.719067 2.043569 46 H 4.204347 4.648685 5.471307 2.622580 5.177060 47 H 3.462166 4.386394 6.569943 3.940151 5.954600 48 H 4.608855 3.467870 4.877594 3.358347 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442879 6.431310 0.000000 9 N 9.176946 11.266758 7.627291 0.000000 10 C 1.320828 1.357194 5.736795 9.953843 0.000000 11 C 2.201424 1.321532 5.663405 11.336386 2.085638 12 C 2.431784 3.599852 3.369545 10.035347 3.470243 13 C 3.293507 4.409257 2.965304 10.001554 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724076 15 C 5.734168 6.925575 3.169137 10.357301 6.776941 16 C 4.711397 6.427231 1.304397 8.888105 5.982475 17 C 6.029914 8.036489 2.305430 7.756007 7.345661 18 C 5.242474 7.366267 1.377543 6.858406 6.548459 19 C 8.244444 10.391817 6.482176 1.162487 9.106183 20 C 5.631028 7.867933 2.461142 5.389728 6.855034 21 C 6.548294 8.799785 3.730692 4.829853 7.728852 22 C 7.271408 9.522166 4.875025 3.508347 8.344825 23 C 7.191070 9.402570 5.085690 2.591201 8.171524 24 C 6.364097 8.533988 4.248322 3.508869 7.346095 25 C 5.531490 7.727867 2.867755 4.830973 6.646689 26 C 4.017561 4.363367 4.421440 11.335008 4.647092 27 C 4.389673 4.473326 5.177429 11.500561 4.769583 28 C 5.473581 5.047017 6.526684 12.813684 5.614676 29 C 6.165260 5.500880 7.201883 13.904811 6.287120 30 C 5.906969 5.407477 6.683474 13.777983 6.194160 31 C 4.901899 4.858135 5.358667 12.559366 5.423556 32 H 2.100222 2.150303 6.357758 9.659378 1.081906 33 H 3.230202 2.148954 6.155946 12.279576 3.145742 34 H 3.254507 5.039123 1.905310 8.155649 4.395742 35 H 5.082982 6.123225 3.320565 10.940957 6.138244 36 H 6.899892 8.926154 3.349440 7.712872 8.199929 37 H 6.920548 9.125664 4.072035 5.633697 8.125387 38 H 8.104788 10.336357 5.833603 3.491000 9.146965 39 H 6.620261 8.677884 4.888207 3.492308 7.481738 40 H 5.115934 7.206770 2.520816 5.645304 6.207771 41 H 4.181380 4.545562 4.920042 10.691870 4.576071 42 H 7.112483 6.226179 8.275212 14.906221 7.111671 43 H 6.703881 6.076765 7.445128 14.691531 6.962913 44 H 3.259708 3.955396 4.079934 10.964993 4.116298 45 H 2.521044 4.186136 2.760491 9.208789 3.749575 46 H 5.635030 6.959959 2.985500 9.629240 6.663197 47 H 6.634275 7.914944 3.468627 10.540141 7.738840 48 H 6.076771 6.932285 4.175761 11.318397 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965568 2.518982 1.503247 2.479215 17 C 7.207033 4.782695 4.811566 3.912246 4.669241 18 C 6.669696 4.379741 4.263791 3.667442 4.342919 19 C 10.375051 8.959012 8.918544 8.913519 9.256430 20 C 7.386588 5.359563 5.275883 4.929713 5.473906 21 C 8.379767 6.405366 6.522723 6.142182 6.763158 22 C 9.259315 7.483813 7.588287 7.339738 7.878722 23 C 9.257272 7.670901 7.619829 7.537241 7.927625 24 C 8.368473 6.824732 6.587692 6.593359 6.867903 25 C 7.390787 5.626467 5.332560 5.231808 5.558168 26 C 3.299842 2.514513 1.523586 2.534754 2.994815 27 C 3.724551 3.582690 2.532715 3.619721 3.661286 28 C 4.385768 4.722856 3.806967 4.766733 4.653831 29 C 4.687431 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585857 4.860542 5.904539 34 H 4.398165 2.662017 1.921868 2.469772 3.061719 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125483 5.740511 5.870850 4.948534 5.668840 37 H 8.625439 6.561864 6.816758 6.309107 7.040282 38 H 10.098945 8.346809 8.551134 8.270989 8.856982 39 H 8.615705 7.279912 6.927896 7.069101 7.210621 40 H 6.837795 5.136436 4.613949 4.607234 4.787273 41 H 4.019439 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434767 6.172652 6.057066 43 H 4.996350 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069167 4.220269 2.783100 2.168432 1.092506 47 H 6.834497 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267217 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280739 6.755625 27 C 4.868213 7.229870 6.544557 10.511701 7.359633 28 C 6.122551 8.522672 7.897233 11.845926 8.739210 29 C 6.573673 8.983932 8.545518 12.897395 9.538583 30 C 5.869204 8.214726 7.958901 12.719310 9.088072 31 C 4.527934 6.853056 6.606900 11.479758 7.760382 32 H 6.768702 7.947572 7.061826 8.905559 7.158330 33 H 5.721196 7.616150 7.214117 11.288152 8.079307 34 H 2.422901 4.170343 3.155135 7.093130 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737532 2.728299 4.581524 2.162659 38 H 6.862919 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407309 40 H 3.779867 4.033610 2.685885 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746003 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776846 8.662129 13.614710 9.866077 44 H 3.376579 5.133018 5.001293 9.872368 6.121695 45 H 2.554309 3.921055 3.532125 8.118772 4.475664 46 H 2.763849 4.791630 4.182425 8.565466 5.078069 47 H 2.689320 4.480378 4.393034 9.430285 5.579061 48 H 3.434345 5.703684 5.399192 10.233746 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029846 9.069991 9.021704 7.912356 6.702394 27 C 8.693031 9.599566 9.351459 8.128495 7.044657 28 C 10.075789 10.982459 10.709934 9.465131 8.405903 29 C 10.838899 11.845219 11.698924 10.508767 9.368186 30 C 10.323007 11.429359 11.445987 10.350501 9.120793 31 C 8.969684 10.099955 10.178106 9.135055 7.873466 32 H 7.941608 8.390487 8.112804 7.341088 6.832631 33 H 9.098830 10.063516 10.119935 9.215104 8.157224 34 H 5.100702 5.995090 5.839871 4.722001 3.527769 35 H 6.800801 8.069977 8.397398 7.540825 6.166305 36 H 2.928279 4.248910 5.272155 5.287107 4.290829 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243788 9.035669 8.656316 7.381283 6.398773 42 H 11.916180 12.911445 12.736226 11.525488 10.406911 43 H 11.054671 12.213225 12.312801 11.263156 10.000807 44 H 7.088510 8.245599 8.554957 7.776873 6.541033 45 H 5.419298 6.517936 6.812215 6.091261 4.901679 46 H 6.433150 7.420164 7.299486 6.144456 4.914600 47 H 6.774081 7.930464 8.086529 7.124208 5.812737 48 H 7.825949 8.928225 8.927638 7.816059 6.534592 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616414 5.599619 6.417006 7.180005 7.193851 33 H 3.148714 3.672847 4.081456 4.071339 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335375 9.139808 10.509613 11.159117 10.518767 38 H 10.049411 10.624561 12.009669 12.843057 12.381090 39 H 8.133792 8.164810 9.447028 10.583118 10.566923 40 H 5.881157 6.106799 7.445572 8.456908 8.301531 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651433 4.732408 5.437928 5.220942 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923730 4.232047 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461390 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027107 4.973614 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850981 8.752867 8.539059 5.212961 5.205185 37 H 9.142005 8.404808 9.278350 5.630757 6.814906 38 H 11.035613 9.150795 10.906225 7.019727 8.938902 39 H 9.429001 7.387212 9.488358 5.010023 8.078559 40 H 7.113637 6.460504 7.566534 2.739818 5.624305 41 H 3.368901 5.262050 4.237064 3.170741 4.520414 42 H 3.389606 7.959818 4.838309 6.929723 6.060564 43 H 2.135761 7.983204 4.096214 6.552580 4.572748 44 H 2.806689 5.154059 2.676417 3.641912 2.556704 45 H 4.104506 4.599346 3.786180 2.555166 3.024890 46 H 4.246020 7.406213 6.245695 2.639172 3.062187 47 H 4.424281 8.587439 6.821974 3.870536 2.512196 48 H 3.062407 7.870329 5.725512 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305422 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301680 4.959124 4.305556 0.000000 40 H 4.763512 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801420 10.082431 7.315667 5.415778 42 H 11.087560 12.242243 13.914590 11.558310 9.475470 43 H 9.723633 11.167250 13.133734 11.531786 9.223268 44 H 6.023663 7.103570 9.054922 8.290266 6.096528 45 H 4.826179 5.525972 7.338617 6.660591 4.587198 46 H 5.803036 6.868182 8.444832 6.372284 4.036952 47 H 5.371087 6.958207 8.858608 7.544196 5.157713 48 H 6.700421 8.105697 9.917319 8.081534 5.697119 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490510 6.393070 6.056208 4.762102 4.404145 47 H 4.891495 6.870120 5.981904 4.903613 4.822736 48 H 3.550662 5.128922 4.541798 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561916819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000015 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2840 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2854 2395. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 0.000000638 0.000000246 2 9 0.000000351 0.000001080 0.000000641 3 9 -0.000000314 0.000000454 -0.000000085 4 8 -0.000000110 -0.000000026 -0.000000050 5 7 0.000000632 -0.000000173 0.000000515 6 7 0.000000641 -0.000000493 0.000000131 7 7 0.000001101 -0.000000427 0.000000546 8 7 -0.000000195 0.000000038 -0.000000146 9 7 -0.000000491 -0.000002039 -0.000001173 10 6 0.000000869 -0.000000707 0.000000365 11 6 0.000000756 -0.000000184 0.000000515 12 6 0.000000470 0.000000231 0.000000390 13 6 -0.000000004 0.000000379 0.000000101 14 6 -0.000000170 0.000000647 0.000000129 15 6 -0.000000576 0.000000823 -0.000000071 16 6 -0.000000128 0.000000342 0.000000132 17 6 -0.000000105 0.000000177 0.000000057 18 6 -0.000000089 -0.000000077 -0.000000254 19 6 -0.000000253 -0.000001809 -0.000000839 20 6 -0.000000194 -0.000000543 -0.000000361 21 6 -0.000000095 -0.000000719 -0.000000330 22 6 -0.000000241 -0.000001091 -0.000000515 23 6 -0.000000360 -0.000001310 -0.000000815 24 6 -0.000000431 -0.000001129 -0.000000827 25 6 -0.000000419 -0.000000717 -0.000000596 26 6 0.000000022 0.000000565 0.000000180 27 6 -0.000000231 0.000000423 0.000000116 28 6 -0.000000187 0.000000604 0.000000146 29 6 -0.000000039 0.000000984 0.000000330 30 6 0.000000086 0.000001136 0.000000600 31 6 0.000000188 0.000000879 0.000000509 32 1 0.000000920 -0.000001054 0.000000223 33 1 0.000000844 0.000000249 0.000000652 34 1 -0.000000117 -0.000000141 -0.000000166 35 1 -0.000000014 0.000000887 0.000000345 36 1 -0.000000040 0.000000166 0.000000059 37 1 0.000000060 -0.000000581 -0.000000176 38 1 -0.000000055 -0.000001275 -0.000000521 39 1 -0.000000570 -0.000001300 -0.000000935 40 1 -0.000000470 -0.000000589 -0.000000564 41 1 -0.000000275 0.000000132 -0.000000147 42 1 -0.000000066 0.000001138 0.000000386 43 1 0.000000240 0.000001420 0.000000719 44 1 0.000000603 0.000000440 0.000000615 45 1 0.000000486 0.000000023 0.000000320 46 1 -0.000000712 0.000000543 -0.000000281 47 1 -0.000000702 0.000001000 -0.000000098 48 1 -0.000000597 0.000000987 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000035 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= -3.32D-11 DEPred=-5.13D-12 R= 6.47D+00 Trust test= 6.47D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.38329470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791269D-03 Skip linear search -- no minimum in search direction. 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 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 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2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 -0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.068766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976747 6.695599 2 9 0 -1.994332 10.815304 2.800162 3 9 0 2.387425 9.359491 -0.035679 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111727 11.204389 5.090344 6 7 0 2.122924 10.931869 5.939930 7 7 0 2.690460 12.624062 4.552351 8 7 0 -0.489790 7.380855 6.490494 9 7 0 3.765628 4.212200 11.970149 10 6 0 3.042708 11.807983 5.577979 11 6 0 1.467087 12.210262 4.272040 12 6 0 -0.110321 10.433979 5.116346 13 6 0 -0.055214 9.193693 4.184461 14 6 0 -1.352951 8.342998 4.379188 15 6 0 -1.366358 7.119125 3.456261 16 6 0 -1.476127 7.894303 5.808612 17 6 0 -2.183976 7.277368 8.050631 18 6 0 -0.864731 7.031734 7.769227 19 6 0 2.980447 4.692247 11.259923 20 6 0 0.122832 6.437036 8.679357 21 6 0 -0.115430 6.360053 10.059234 22 6 0 0.815436 5.786381 10.908630 23 6 0 2.015159 5.281934 10.387160 24 6 0 2.268677 5.360013 9.011462 25 6 0 1.328018 5.933050 8.170802 26 6 0 0.069224 9.646552 2.735065 27 6 0 1.185621 9.289122 1.978590 28 6 0 1.300295 9.719483 0.666062 29 6 0 0.336644 10.505355 0.054531 30 6 0 -0.781843 10.868902 0.796896 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000354 11.863007 6.078384 33 1 0 0.811876 12.606928 3.508977 34 1 0 0.897431 7.979332 5.329612 35 1 0 -2.211485 8.977561 4.142634 36 1 0 -2.733968 7.070042 8.957436 37 1 0 -1.029332 6.766652 10.479625 38 1 0 0.623689 5.733803 11.974867 39 1 0 3.197047 4.969399 8.608664 40 1 0 1.518860 5.987174 7.104869 41 1 0 1.958413 8.674981 2.423758 42 1 0 0.460281 10.822963 -0.974651 43 1 0 -1.568520 11.481844 0.371003 44 1 0 -0.941626 11.084359 4.839492 45 1 0 -0.251108 10.109712 6.148895 46 1 0 -0.485598 6.498872 3.638246 47 1 0 -2.260934 6.517512 3.635835 48 1 0 -1.365848 7.427493 2.407928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916612 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634307 4.241120 4.792660 0.000000 5 N 5.441523 3.878649 5.595280 2.844486 0.000000 6 N 5.931754 5.179144 6.184678 3.081332 1.348549 7 N 7.626905 5.318745 5.639085 4.496299 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375464 9 N 9.342771 12.683327 13.135218 9.003730 10.161970 10 C 7.212076 5.837246 6.159355 4.060713 2.081057 11 C 6.590545 4.011702 5.246938 3.809283 1.344500 12 C 4.083918 3.009919 5.825514 2.419677 1.444856 13 C 4.031221 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874923 2.437470 3.842908 15 C 3.712532 3.806121 5.594978 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334065 9.519525 4.972830 5.920004 18 C 2.540625 6.346890 8.769922 4.068077 5.337963 19 C 8.183119 11.567533 12.236235 7.969783 9.163177 20 C 3.979654 7.629977 9.466835 4.744394 6.048684 21 C 4.695207 8.722022 10.824425 6.068599 7.047224 22 C 6.069208 9.946463 11.619646 6.954573 7.955819 23 C 6.759194 10.210620 11.198242 6.756731 7.996745 24 C 6.292591 9.301274 9.892456 5.598769 7.132351 25 C 4.977818 7.982367 8.955957 4.460810 6.109257 26 C 5.260949 2.372442 3.624015 2.357488 3.010151 27 C 6.418414 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033246 4.670629 29 C 7.835510 3.614970 2.350925 4.945901 5.142841 30 C 6.922663 2.342237 3.607737 4.796067 4.704450 31 C 5.602352 1.352646 4.066185 3.684650 3.674676 32 H 7.999577 6.912357 6.800801 4.784150 3.123167 33 H 6.771572 3.403988 5.058931 4.300353 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241013 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244728 10.599357 6.036576 6.843728 37 H 4.419058 8.734813 11.356437 6.572868 7.302191 38 H 6.765841 10.809760 12.669238 7.976882 8.806938 39 H 7.118193 9.739801 9.728980 5.785595 7.456691 40 H 4.922038 7.360969 7.944454 3.609798 5.607441 41 H 6.555247 4.510749 2.588713 2.249471 3.771666 42 H 8.869207 4.502709 2.595632 5.990264 6.111794 43 H 7.364441 2.554682 4.507690 5.765478 5.434416 44 H 4.146616 2.310724 6.150206 3.359381 2.072098 45 H 3.494416 3.840665 6.765622 2.719068 2.043568 46 H 4.204342 4.648682 5.471301 2.622581 5.177057 47 H 3.462157 4.386394 6.569940 3.940152 5.954600 48 H 4.608851 3.467868 4.877591 3.358350 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442870 6.431299 0.000000 9 N 9.176926 11.266727 7.627292 0.000000 10 C 1.320828 1.357194 5.736783 9.953812 0.000000 11 C 2.201424 1.321532 5.663397 11.336365 2.085638 12 C 2.431783 3.599852 3.369546 10.035344 3.470243 13 C 3.293511 4.409252 2.965303 10.001553 4.286435 14 C 4.606504 5.891237 2.475556 10.044204 5.724075 15 C 5.734171 6.925570 3.169139 10.357306 6.776941 16 C 4.711392 6.427228 1.304398 8.888106 5.982470 17 C 6.029910 8.036494 2.305430 7.756008 7.345659 18 C 5.242467 7.366262 1.377543 6.858407 6.548450 19 C 8.244425 10.391790 6.482176 1.162487 9.106155 20 C 5.631017 7.867921 2.461142 5.389729 6.855019 21 C 6.548312 8.799806 3.730695 4.829853 7.728869 22 C 7.271420 9.522179 4.875027 3.508347 8.344835 23 C 7.191053 9.402547 5.085691 2.591201 8.171499 24 C 6.364050 8.533931 4.248320 3.508870 7.346036 25 C 5.531443 7.727812 2.867752 4.830974 6.646633 26 C 4.017572 4.363368 4.421439 11.335006 4.647101 27 C 4.389689 4.473323 5.177428 11.500558 4.769594 28 C 5.473599 5.047018 6.526683 12.813681 5.614692 29 C 6.165277 5.500887 7.201882 13.904809 6.287137 30 C 5.906982 5.407487 6.683473 13.777981 6.194175 31 C 4.901910 4.858143 5.358667 12.559364 5.423567 32 H 2.100222 2.150303 6.357745 9.659340 1.081906 33 H 3.230202 2.148954 6.155941 12.279558 3.145742 34 H 3.254504 5.039108 1.905309 8.155647 4.395733 35 H 5.082981 6.123227 3.320565 10.940957 6.138245 36 H 6.899888 8.926161 3.349440 7.712875 8.199927 37 H 6.920591 9.125716 4.072042 5.633696 8.125433 38 H 8.104817 10.336390 5.833607 3.491000 9.146994 39 H 6.620191 8.677798 4.888203 3.492309 7.481651 40 H 5.115856 7.206683 2.520809 5.645303 6.207682 41 H 4.181396 4.545553 4.920040 10.691867 4.576080 42 H 7.112501 6.226187 8.275211 14.906219 7.111690 43 H 6.703893 6.076779 7.445128 14.691530 6.962929 44 H 3.259706 3.955400 4.079939 10.964993 4.116298 45 H 2.521039 4.186136 2.760492 9.208790 3.749572 46 H 5.635033 6.959949 2.985503 9.629247 6.663194 47 H 6.634276 7.914940 3.468629 10.540147 7.738838 48 H 6.076778 6.932282 4.175763 11.318402 6.976624 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380053 1.552339 0.000000 14 C 4.787465 2.541600 1.563881 0.000000 15 C 5.883330 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965571 2.518983 1.503247 2.479214 17 C 7.207042 4.782705 4.811569 3.912245 4.669237 18 C 6.669696 4.379747 4.263793 3.667443 4.342918 19 C 10.375033 8.959011 8.918543 8.913520 9.256435 20 C 7.386582 5.359567 5.275883 4.929714 5.473907 21 C 8.379792 6.405391 6.522737 6.142186 6.763155 22 C 9.259332 7.483833 7.588298 7.339742 7.878720 23 C 9.257257 7.670901 7.619829 7.537242 7.927629 24 C 8.368427 6.824712 6.587679 6.593357 6.867912 25 C 7.390742 5.626445 5.332545 5.231805 5.558177 26 C 3.299836 2.514513 1.523586 2.534754 2.994813 27 C 3.724539 3.582691 2.532715 3.619720 3.661283 28 C 4.385759 4.722856 3.806967 4.766732 4.653828 29 C 4.687429 5.082012 4.350900 5.121834 5.092989 30 C 4.351270 4.392920 3.848364 4.420313 4.634081 31 C 3.660248 3.108411 2.562013 3.123696 3.613545 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855835 3.585847 4.860540 5.904529 34 H 4.398151 2.662017 1.921868 2.469773 3.061721 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125495 5.740520 5.870853 4.948533 5.668835 37 H 8.625492 6.561908 6.816783 6.309115 7.040275 38 H 10.098979 8.346840 8.551151 8.270994 8.856978 39 H 8.615635 7.279876 6.927874 7.069096 7.210634 40 H 6.837720 5.136392 4.613920 4.607227 4.787289 41 H 4.019423 3.824103 2.724671 3.859929 3.813247 42 H 5.519603 6.130019 5.434766 6.172652 6.057062 43 H 4.996358 5.073721 4.697679 5.095524 5.347242 44 H 2.718741 1.091196 2.188471 2.810005 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069155 4.220270 2.783099 2.168432 1.092506 47 H 6.834493 4.706991 3.511145 2.170117 1.092910 48 H 5.863047 4.236842 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735051 6.607093 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719450 3.025696 2.501347 3.715870 1.402411 22 C 5.975348 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942223 3.762452 2.451143 2.423824 25 C 4.158087 3.762411 2.485260 3.716555 1.401822 26 C 3.860722 6.240608 5.749116 10.280737 6.755625 27 C 4.868212 7.229870 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983933 8.545518 12.897392 9.538583 30 C 5.869205 8.214728 7.958902 12.719309 9.088072 31 C 4.527935 6.853059 6.606902 11.479756 7.760382 32 H 6.768696 7.947565 7.061813 8.905524 7.158310 33 H 5.721199 7.616164 7.214120 11.288137 8.079305 34 H 2.422901 4.170344 3.155135 7.093129 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603779 2.939274 37 H 4.825929 2.737525 2.728300 4.581523 2.162659 38 H 6.862922 5.066084 4.646227 2.674004 3.406726 39 H 6.183358 5.881627 4.632054 2.674491 3.407310 40 H 3.779864 4.033617 2.685886 4.591029 2.151809 41 H 4.884952 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776849 8.662131 13.614709 9.866078 44 H 3.376587 5.133033 5.001303 9.872370 6.121702 45 H 2.554310 3.921065 3.532132 8.118773 4.475669 46 H 2.763849 4.791626 4.182425 8.565472 5.078071 47 H 2.689319 4.480371 4.393032 9.430290 5.579061 48 H 3.434345 5.703680 5.399192 10.233751 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029858 9.070001 9.021703 7.912343 6.702380 27 C 8.693042 9.599575 9.351457 8.128481 7.044642 28 C 10.075799 10.982467 10.709932 9.465117 8.405889 29 C 10.838911 11.845228 11.698922 10.508754 9.368172 30 C 10.323019 11.429369 11.445986 10.350489 9.120780 31 C 8.969697 10.099966 10.178105 9.135043 7.873453 32 H 7.941621 8.390493 8.112773 7.341021 6.832568 33 H 9.098857 10.063535 10.119923 9.215063 8.157185 34 H 5.100713 5.995098 5.839869 4.721988 3.527752 35 H 6.800805 8.069981 8.397398 7.540822 6.166301 36 H 2.928273 4.248907 5.272158 5.287114 4.290836 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243798 9.035677 8.656314 7.381268 6.398757 42 H 11.916191 12.911454 12.736224 11.525475 10.406897 43 H 11.054683 12.213236 12.312800 11.263144 10.000795 44 H 7.088538 8.245622 8.554960 7.776857 6.541016 45 H 5.419326 6.517958 6.812217 6.091243 4.901658 46 H 6.433147 7.420163 7.299491 6.144467 4.914612 47 H 6.774070 7.930457 8.086533 7.124222 5.812752 48 H 7.825948 8.928224 8.927642 7.816067 6.534599 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616426 5.599635 6.417028 7.180028 7.193870 33 H 3.148698 3.672820 4.081429 4.071321 3.593891 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294806 8.306130 9.593837 10.024558 9.210676 37 H 8.335398 9.139829 10.509634 11.159139 10.518790 38 H 10.049427 10.624576 12.009685 12.843073 12.381106 39 H 8.133769 8.164785 9.447004 10.583095 10.566902 40 H 5.881129 6.106770 7.445545 8.456883 8.301507 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991592 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321363 3.651428 4.732402 5.437923 5.220938 47 H 4.003988 4.723031 5.635116 5.956178 5.402026 48 H 2.662832 3.187474 3.923728 4.232044 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461403 0.000000 33 H 3.094383 4.161931 0.000000 34 H 4.431121 5.027099 4.973598 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850984 8.752860 8.539077 5.212962 5.205184 37 H 9.142029 8.404850 9.278405 5.630777 6.814915 38 H 11.035630 9.150821 10.906262 7.019740 8.938907 39 H 9.428980 7.387114 9.488293 5.010001 8.078553 40 H 7.113612 6.460410 7.566466 2.739782 5.624298 41 H 3.368901 5.262065 4.237034 3.170741 4.520414 42 H 3.389606 7.959843 4.838291 6.929723 6.060565 43 H 2.135761 7.983222 4.096215 6.552580 4.572749 44 H 2.806686 5.154058 2.676426 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024885 46 H 4.246017 7.406213 6.245678 2.639176 3.062187 47 H 4.424280 8.587438 6.821968 3.870538 2.512197 48 H 3.062405 7.870335 5.725499 3.736736 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305404 0.000000 38 H 4.707896 2.456625 0.000000 39 H 6.301689 4.959123 4.305557 0.000000 40 H 4.763523 4.299983 4.958065 2.472565 0.000000 41 H 8.202635 8.801439 10.082445 7.315641 5.415746 42 H 11.087561 12.242265 13.914606 11.558288 9.475446 43 H 9.723636 11.167273 13.133751 11.531765 9.223245 44 H 6.023678 7.103618 9.054957 8.290235 6.096492 45 H 4.826188 5.526021 7.338651 6.660559 4.587155 46 H 5.803032 6.868174 8.444827 6.372300 4.036974 47 H 5.371079 6.958187 8.858595 7.544218 5.157741 48 H 6.700417 8.105693 9.917317 8.081545 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986478 4.529722 0.000000 45 H 4.562574 7.194422 6.082956 1.772368 0.000000 46 H 3.490505 6.393064 6.056204 4.762104 4.404146 47 H 4.891492 6.870117 5.981903 4.903616 4.822735 48 H 3.550661 5.128919 4.541795 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563878916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000022 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 2840 2412. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3321 1963. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000000625 0.000000225 2 9 0.000000273 0.000001096 0.000000671 3 9 -0.000000391 0.000000480 -0.000000031 4 8 -0.000000145 -0.000000004 -0.000000159 5 7 0.000000692 -0.000000087 0.000000250 6 7 0.000000732 -0.000000593 0.000000420 7 7 0.000000793 -0.000000478 0.000000441 8 7 -0.000000218 0.000000025 -0.000000097 9 7 -0.000000432 -0.000002071 -0.000001122 10 6 0.000000856 -0.000000766 0.000000274 11 6 0.000000920 0.000000077 0.000000594 12 6 0.000000433 0.000000095 0.000000397 13 6 0.000000095 0.000000288 0.000000218 14 6 -0.000000150 0.000000628 0.000000149 15 6 -0.000000550 0.000000772 -0.000000087 16 6 -0.000000064 0.000000453 0.000000001 17 6 -0.000000008 0.000000186 0.000000026 18 6 -0.000000196 -0.000000146 -0.000000044 19 6 -0.000000430 -0.000001730 -0.000000996 20 6 -0.000000218 -0.000000522 -0.000000317 21 6 -0.000000072 -0.000000710 -0.000000411 22 6 -0.000000097 -0.000001113 -0.000000562 23 6 -0.000000367 -0.000001304 -0.000000748 24 6 -0.000000468 -0.000001153 -0.000000776 25 6 -0.000000396 -0.000000767 -0.000000529 26 6 0.000000003 0.000000559 0.000000290 27 6 -0.000000093 0.000000403 -0.000000019 28 6 -0.000000178 0.000000624 0.000000096 29 6 -0.000000052 0.000000977 0.000000391 30 6 0.000000176 0.000001130 0.000000460 31 6 0.000000127 0.000000960 0.000000442 32 1 0.000000927 -0.000001065 0.000000227 33 1 0.000000866 0.000000204 0.000000733 34 1 -0.000000196 -0.000000100 -0.000000141 35 1 -0.000000028 0.000000906 0.000000344 36 1 0.000000015 0.000000155 0.000000045 37 1 0.000000069 -0.000000531 -0.000000177 38 1 -0.000000036 -0.000001241 -0.000000537 39 1 -0.000000607 -0.000001328 -0.000000928 40 1 -0.000000502 -0.000000620 -0.000000598 41 1 -0.000000266 0.000000127 -0.000000134 42 1 -0.000000067 0.000001125 0.000000424 43 1 0.000000243 0.000001407 0.000000745 44 1 0.000000596 0.000000451 0.000000564 45 1 0.000000475 0.000000031 0.000000387 46 1 -0.000000715 0.000000543 -0.000000285 47 1 -0.000000716 0.000001003 -0.000000093 48 1 -0.000000598 0.000001003 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000037 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 2.27D-11 DEPred=-1.07D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.76540072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91704 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 -0.00000 0.00000 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2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00079 D121 3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.219115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976750 6.695598 2 9 0 -1.994332 10.815297 2.800161 3 9 0 2.387437 9.359505 -0.035673 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111718 11.204394 5.090343 6 7 0 2.122926 10.931874 5.939916 7 7 0 2.690432 12.624091 4.552353 8 7 0 -0.489788 7.380848 6.490491 9 7 0 3.765618 4.212182 11.970149 10 6 0 3.042698 11.808000 5.577966 11 6 0 1.467059 12.210282 4.272049 12 6 0 -0.110323 10.433974 5.116348 13 6 0 -0.055211 9.193690 4.184461 14 6 0 -1.352946 8.342991 4.379185 15 6 0 -1.366347 7.119118 3.456259 16 6 0 -1.476124 7.894298 5.808609 17 6 0 -2.183972 7.277373 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980440 4.692233 11.259923 20 6 0 0.122832 6.437034 8.679357 21 6 0 -0.115411 6.360092 10.059239 22 6 0 0.815453 5.786417 10.908636 23 6 0 2.015155 5.281924 10.387160 24 6 0 2.268654 5.359963 9.011456 25 6 0 1.327998 5.933004 8.170796 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978593 28 6 0 1.300304 9.719491 0.666066 29 6 0 0.336651 10.505361 0.054534 30 6 0 -0.781839 10.868902 0.796898 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000350 11.863028 6.078361 33 1 0 0.811836 12.606952 3.508999 34 1 0 0.897434 7.979329 5.329612 35 1 0 -2.211482 8.977551 4.142628 36 1 0 -2.733963 7.070048 8.957438 37 1 0 -1.029296 6.766729 10.479633 38 1 0 0.623721 5.733871 11.974877 39 1 0 3.197008 4.969314 8.608654 40 1 0 1.518825 5.987098 7.104859 41 1 0 1.958422 8.674989 2.423762 42 1 0 0.460289 10.822971 -0.974646 43 1 0 -1.568517 11.481841 0.371004 44 1 0 -0.941633 11.084348 4.839497 45 1 0 -0.251106 10.109705 6.148898 46 1 0 -0.485587 6.498867 3.638247 47 1 0 -2.260922 6.517503 3.635830 48 1 0 -1.365834 7.427485 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441515 3.878644 5.595276 2.844492 0.000000 6 N 5.931755 5.179138 6.184656 3.081329 1.348549 7 N 7.626895 5.318733 5.639087 4.496315 2.190275 8 N 2.553697 5.260954 7.401643 2.757202 4.375470 9 N 9.342770 12.683329 13.135223 9.003732 10.161986 10 C 7.212074 5.837237 6.159337 4.060719 2.081057 11 C 6.590531 4.011691 5.246951 3.809301 1.344500 12 C 4.083908 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842908 15 C 3.712538 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334060 9.519526 4.972829 5.919999 18 C 2.540625 6.346887 8.769923 4.068077 5.337964 19 C 8.183118 11.567534 12.236239 7.969786 9.163192 20 C 3.979654 7.629975 9.466837 4.744395 6.048689 21 C 4.695207 8.722007 10.824415 6.068586 7.047201 22 C 6.069209 9.946452 11.619638 6.954563 7.955802 23 C 6.759192 10.210620 11.198246 6.756733 7.996757 24 C 6.292589 9.301286 9.892471 5.598785 7.132392 25 C 4.977815 7.982380 8.955973 4.460828 6.109298 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033246 4.670624 29 C 7.835509 3.614969 2.350925 4.945901 5.142834 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602348 1.352646 4.066185 3.684650 3.674670 32 H 7.999579 6.912347 6.800773 4.784152 3.123166 33 H 6.771551 3.403977 5.058965 4.300376 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241020 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244723 10.599358 6.036575 6.843721 37 H 4.419060 8.734787 11.356417 6.572845 7.302141 38 H 6.765843 10.809742 12.669224 7.976866 8.806905 39 H 7.118191 9.739822 9.729007 5.785623 7.456754 40 H 4.922033 7.360992 7.944483 3.609837 5.607512 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111787 43 H 7.364436 2.554682 4.507690 5.765478 5.434409 44 H 4.146597 2.310726 6.150209 3.359381 2.072097 45 H 3.494408 3.840669 6.765620 2.719067 2.043569 46 H 4.204348 4.648685 5.471307 2.622580 5.177060 47 H 3.462167 4.386394 6.569944 3.940151 5.954600 48 H 4.608856 3.467870 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442881 6.431311 0.000000 9 N 9.176950 11.266762 7.627291 0.000000 10 C 1.320828 1.357194 5.736796 9.953848 0.000000 11 C 2.201424 1.321532 5.663406 11.336389 2.085638 12 C 2.431784 3.599852 3.369546 10.035348 3.470243 13 C 3.293507 4.409257 2.965304 10.001555 4.286434 14 C 4.606505 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169137 10.357300 6.776942 16 C 4.711398 6.427231 1.304397 8.888105 5.982476 17 C 6.029915 8.036489 2.305430 7.756007 7.345662 18 C 5.242476 7.366268 1.377543 6.858406 6.548461 19 C 8.244448 10.391822 6.482176 1.162487 9.106188 20 C 5.631030 7.867935 2.461142 5.389728 6.855037 21 C 6.548294 8.799785 3.730692 4.829853 7.728853 22 C 7.271409 9.522167 4.875025 3.508347 8.344827 23 C 7.191073 9.402574 5.085690 2.591201 8.171528 24 C 6.364101 8.533994 4.248322 3.508869 7.346101 25 C 5.531495 7.727872 2.867755 4.830974 6.646695 26 C 4.017560 4.363367 4.421440 11.335009 4.647091 27 C 4.389672 4.473326 5.177429 11.500561 4.769581 28 C 5.473580 5.047017 6.526685 12.813685 5.614674 29 C 6.165258 5.500879 7.201883 13.904812 6.287118 30 C 5.906967 5.407475 6.683474 13.777984 6.194158 31 C 4.901898 4.858134 5.358667 12.559366 5.423554 32 H 2.100222 2.150303 6.357760 9.659384 1.081906 33 H 3.230202 2.148954 6.155947 12.279579 3.145742 34 H 3.254508 5.039125 1.905310 8.155649 4.395743 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899892 8.926154 3.349440 7.712871 8.199929 37 H 6.920547 9.125662 4.072034 5.633697 8.125386 38 H 8.104789 10.336357 5.833603 3.491000 9.146965 39 H 6.620267 8.677892 4.888208 3.492308 7.481746 40 H 5.115940 7.206776 2.520816 5.645304 6.207778 41 H 4.181379 4.545563 4.920043 10.691871 4.576070 42 H 7.112481 6.226177 8.275212 14.906222 7.111669 43 H 6.703880 6.076764 7.445128 14.691532 6.962911 44 H 3.259708 3.955396 4.079934 10.964994 4.116297 45 H 2.521044 4.186136 2.760491 9.208790 3.749575 46 H 5.635030 6.959960 2.985499 9.629240 6.663198 47 H 6.634275 7.914944 3.468627 10.540140 7.738840 48 H 6.076771 6.932285 4.175761 11.318396 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207032 4.782695 4.811566 3.912246 4.669242 18 C 6.669696 4.379741 4.263791 3.667442 4.342919 19 C 10.375055 8.959013 8.918545 8.913519 9.256430 20 C 7.386589 5.359563 5.275883 4.929713 5.473906 21 C 8.379767 6.405365 6.522723 6.142182 6.763158 22 C 9.259315 7.483812 7.588286 7.339738 7.878722 23 C 9.257275 7.670902 7.619830 7.537241 7.927625 24 C 8.368477 6.824734 6.587693 6.593359 6.867902 25 C 7.390791 5.626469 5.332561 5.231808 5.558167 26 C 3.299842 2.514513 1.523586 2.534754 2.994815 27 C 3.724552 3.582690 2.532715 3.619721 3.661286 28 C 4.385768 4.722856 3.806966 4.766733 4.653831 29 C 4.687431 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585858 4.860542 5.904540 34 H 4.398167 2.662017 1.921868 2.469772 3.061719 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125482 5.740510 5.870850 4.948534 5.668840 37 H 8.625437 6.561861 6.816757 6.309106 7.040282 38 H 10.098944 8.346808 8.551133 8.270989 8.856983 39 H 8.615712 7.279914 6.927898 7.069101 7.210620 40 H 6.837800 5.136439 4.613951 4.607234 4.787272 41 H 4.019441 3.824102 2.724671 3.859931 3.813250 42 H 5.519604 6.130019 5.434767 6.172652 6.057066 43 H 4.996349 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810000 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403145 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280740 6.755625 27 C 4.868213 7.229870 6.544557 10.511701 7.359634 28 C 6.122551 8.522672 7.897233 11.845927 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869204 8.214725 7.958901 12.719311 9.088072 31 C 4.527934 6.853056 6.606900 11.479758 7.760382 32 H 6.768703 7.947573 7.061828 8.905565 7.158333 33 H 5.721196 7.616148 7.214116 11.288155 8.079308 34 H 2.422901 4.170343 3.155135 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737533 2.728299 4.581524 2.162659 38 H 6.862919 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407310 40 H 3.779867 4.033610 2.685884 4.591029 2.151809 41 H 4.884954 7.125618 6.264540 9.746004 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776846 8.662129 13.614710 9.866077 44 H 3.376578 5.133016 5.001292 9.872369 6.121694 45 H 2.554309 3.921055 3.532125 8.118772 4.475663 46 H 2.763849 4.791630 4.182425 8.565466 5.078069 47 H 2.689320 4.480379 4.393034 9.430285 5.579061 48 H 3.434345 5.703684 5.399192 10.233746 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029845 9.069991 9.021704 7.912357 6.702395 27 C 8.693031 9.599566 9.351460 8.128496 7.044658 28 C 10.075788 10.982458 10.709934 9.465132 8.405904 29 C 10.838899 11.845219 11.698924 10.508768 9.368187 30 C 10.323006 11.429359 11.445988 10.350502 9.120794 31 C 8.969683 10.099955 10.178106 9.135056 7.873467 32 H 7.941610 8.390490 8.112809 7.341095 6.832637 33 H 9.098829 10.063516 10.119937 9.215108 8.157228 34 H 5.100702 5.995089 5.839871 4.722002 3.527770 35 H 6.800800 8.069977 8.397398 7.540826 6.166305 36 H 2.928279 4.248910 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243788 9.035669 8.656317 7.381284 6.398774 42 H 11.916180 12.911445 12.736226 11.525489 10.406911 43 H 11.054670 12.213225 12.312801 11.263157 10.000807 44 H 7.088508 8.245598 8.554957 7.776875 6.541034 45 H 5.419296 6.517935 6.812215 6.091262 4.901680 46 H 6.433150 7.420164 7.299485 6.144454 4.914599 47 H 6.774081 7.930465 8.086529 7.124206 5.812736 48 H 7.825949 8.928225 8.927637 7.816059 6.534591 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616413 5.599617 6.417003 7.180002 7.193849 33 H 3.148715 3.672849 4.081458 4.071340 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335374 9.139807 10.509612 11.159116 10.518765 38 H 10.049410 10.624560 12.009669 12.843057 12.381089 39 H 8.133794 8.164812 9.447030 10.583120 10.566925 40 H 5.881158 6.106801 7.445574 8.456909 8.301533 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321367 3.651434 4.732408 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461388 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027109 4.973616 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850981 8.752869 8.539057 5.212961 5.205185 37 H 9.142004 8.404808 9.278347 5.630756 6.814905 38 H 11.035612 9.150797 10.906224 7.019726 8.938901 39 H 9.429003 7.387221 9.488364 5.010025 8.078559 40 H 7.113638 6.460512 7.566539 2.739820 5.624306 41 H 3.368901 5.262048 4.237067 3.170741 4.520414 42 H 3.389606 7.959815 4.838311 6.929723 6.060564 43 H 2.135761 7.983201 4.096214 6.552580 4.572748 44 H 2.806689 5.154059 2.676416 3.641912 2.556703 45 H 4.104507 4.599347 3.786180 2.555166 3.024890 46 H 4.246020 7.406214 6.245696 2.639172 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062408 7.870328 5.725512 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305423 0.000000 38 H 4.707903 2.456626 0.000000 39 H 6.301679 4.959124 4.305556 0.000000 40 H 4.763511 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801419 10.082430 7.315669 5.415780 42 H 11.087560 12.242242 13.914590 11.558312 9.475472 43 H 9.723633 11.167248 13.133733 11.531788 9.223269 44 H 6.023661 7.103567 9.054921 8.290268 6.096530 45 H 4.826178 5.525970 7.338615 6.660594 4.587200 46 H 5.803037 6.868183 8.444832 6.372282 4.036951 47 H 5.371087 6.958208 8.858609 7.544195 5.157711 48 H 6.700422 8.105697 9.917319 8.081533 5.697118 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490510 6.393070 6.056208 4.762102 4.404145 47 H 4.891495 6.870120 5.981904 4.903612 4.822736 48 H 3.550662 5.128922 4.541799 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561425248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000023 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2962. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 0.000000637 0.000000247 2 9 0.000000371 0.000001071 0.000000634 3 9 -0.000000305 0.000000447 -0.000000091 4 8 -0.000000114 -0.000000029 -0.000000025 5 7 0.000000668 -0.000000179 0.000000583 6 7 0.000000557 -0.000000476 0.000000025 7 7 0.000001168 -0.000000351 0.000000508 8 7 -0.000000189 0.000000041 -0.000000159 9 7 -0.000000405 -0.000002093 -0.000001095 10 6 0.000000864 -0.000000737 0.000000425 11 6 0.000000683 -0.000000301 0.000000535 12 6 0.000000500 0.000000283 0.000000394 13 6 -0.000000015 0.000000391 0.000000102 14 6 -0.000000168 0.000000642 0.000000134 15 6 -0.000000586 0.000000830 -0.000000073 16 6 -0.000000145 0.000000342 0.000000161 17 6 -0.000000114 0.000000173 0.000000048 18 6 -0.000000092 -0.000000055 -0.000000287 19 6 -0.000000632 -0.000001573 -0.000001181 20 6 -0.000000201 -0.000000534 -0.000000406 21 6 -0.000000087 -0.000000745 -0.000000218 22 6 -0.000000032 -0.000001190 -0.000000574 23 6 -0.000000214 -0.000001396 -0.000000704 24 6 -0.000000452 -0.000001146 -0.000000581 25 6 -0.000000327 -0.000000753 -0.000000600 26 6 0.000000014 0.000000563 0.000000172 27 6 -0.000000235 0.000000418 0.000000130 28 6 -0.000000181 0.000000608 0.000000141 29 6 -0.000000039 0.000000982 0.000000320 30 6 0.000000074 0.000001138 0.000000622 31 6 0.000000180 0.000000884 0.000000512 32 1 0.000000946 -0.000001044 0.000000230 33 1 0.000000855 0.000000258 0.000000643 34 1 -0.000000106 -0.000000144 -0.000000172 35 1 -0.000000008 0.000000886 0.000000343 36 1 -0.000000055 0.000000163 0.000000069 37 1 0.000000031 -0.000000581 -0.000000180 38 1 -0.000000087 -0.000001265 -0.000000568 39 1 -0.000000614 -0.000001264 -0.000000952 40 1 -0.000000474 -0.000000574 -0.000000576 41 1 -0.000000280 0.000000133 -0.000000149 42 1 -0.000000066 0.000001140 0.000000380 43 1 0.000000241 0.000001421 0.000000718 44 1 0.000000601 0.000000430 0.000000626 45 1 0.000000488 0.000000024 0.000000293 46 1 -0.000000709 0.000000542 -0.000000280 47 1 -0.000000698 0.000001000 -0.000000100 48 1 -0.000000597 0.000000982 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000055 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= -7.73D-12 DEPred=-1.22D-11 R= 6.34D-01 Trust test= 6.34D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.97060889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.534483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964506 7.976746 6.695599 2 9 0 -1.994331 10.815308 2.800163 3 9 0 2.387420 9.359484 -0.035682 4 8 0 1.081003 8.426309 4.480074 5 7 0 1.111731 11.204387 5.090343 6 7 0 2.122924 10.931868 5.939934 7 7 0 2.690471 12.624052 4.552349 8 7 0 -0.489790 7.380859 6.490495 9 7 0 3.765630 4.212206 11.970149 10 6 0 3.042713 11.807976 5.577981 11 6 0 1.467097 12.210255 4.272035 12 6 0 -0.110320 10.433981 5.116345 13 6 0 -0.055215 9.193694 4.184461 14 6 0 -1.352953 8.343001 4.379190 15 6 0 -1.366363 7.119129 3.456263 16 6 0 -1.476128 7.894306 5.808613 17 6 0 -2.183978 7.277366 8.050631 18 6 0 -0.864732 7.031734 7.769227 19 6 0 2.980449 4.692252 11.259923 20 6 0 0.122831 6.437037 8.679357 21 6 0 -0.115439 6.360035 10.059232 22 6 0 0.815428 5.786364 10.908628 23 6 0 2.015161 5.281937 10.387161 24 6 0 2.268687 5.360036 9.011465 25 6 0 1.328027 5.933070 8.170805 26 6 0 0.069222 9.646552 2.735064 27 6 0 1.185617 9.289119 1.978589 28 6 0 1.300291 9.719478 0.666059 29 6 0 0.336641 10.505352 0.054529 30 6 0 -0.781845 10.868902 0.796896 31 6 0 -0.894629 10.438577 2.108513 32 1 0 4.000358 11.862999 6.078389 33 1 0 0.811890 12.606920 3.508968 34 1 0 0.897429 7.979334 5.329612 35 1 0 -2.211487 8.977565 4.142636 36 1 0 -2.733971 7.070037 8.957435 37 1 0 -1.029350 6.766617 10.479622 38 1 0 0.623673 5.733771 11.974863 39 1 0 3.197065 4.969438 8.608669 40 1 0 1.518876 5.987209 7.104874 41 1 0 1.958409 8.674977 2.423756 42 1 0 0.460277 10.822959 -0.974653 43 1 0 -1.568521 11.481845 0.371003 44 1 0 -0.941622 11.084363 4.839490 45 1 0 -0.251108 10.109715 6.148894 46 1 0 -0.485603 6.498875 3.638246 47 1 0 -2.260939 6.517516 3.635838 48 1 0 -1.365854 7.427496 2.407929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916615 0.000000 3 F 8.710064 5.418596 0.000000 4 O 4.634308 4.241120 4.792660 0.000000 5 N 5.441528 3.878651 5.595282 2.844484 0.000000 6 N 5.931756 5.179145 6.184685 3.081333 1.348549 7 N 7.626910 5.318749 5.639084 4.496294 2.190276 8 N 2.553697 5.260954 7.401641 2.757200 4.375462 9 N 9.342771 12.683326 13.135217 9.003728 10.161964 10 C 7.212079 5.837249 6.159362 4.060711 2.081057 11 C 6.590552 4.011705 5.246934 3.809277 1.344500 12 C 4.083924 3.009919 5.825515 2.419677 1.444856 13 C 4.031223 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874923 2.437470 3.842908 15 C 3.712529 3.806120 5.594976 2.957450 5.049803 16 C 1.734592 4.225111 7.157481 2.930353 4.262578 17 C 1.713029 6.334068 9.519525 4.972831 5.920009 18 C 2.540625 6.346891 8.769921 4.068078 5.337964 19 C 8.183119 11.567532 12.236234 7.969782 9.163172 20 C 3.979654 7.629978 9.466835 4.744395 6.048684 21 C 4.695206 8.722028 10.824430 6.068605 7.047237 22 C 6.069208 9.946468 11.619650 6.954578 7.955829 23 C 6.759194 10.210620 11.198242 6.756730 7.996742 24 C 6.292592 9.301269 9.892450 5.598762 7.132334 25 C 4.977819 7.982362 8.955950 4.460802 6.109240 26 C 5.260950 2.372442 3.624015 2.357488 3.010152 27 C 6.418414 3.621644 2.346607 2.648172 3.654686 28 C 7.588212 4.075509 1.343088 4.033247 4.670631 29 C 7.835511 3.614970 2.350925 4.945901 5.142843 30 C 6.922664 2.342237 3.607737 4.796067 4.704452 31 C 5.602354 1.352645 4.066185 3.684650 3.674678 32 H 7.999578 6.912360 6.800810 4.784149 3.123167 33 H 6.771580 3.403992 5.058920 4.300345 2.134888 34 H 4.096398 4.775264 5.736834 0.977344 3.241010 35 H 2.843642 2.286195 6.225283 3.355329 4.111041 36 H 2.447686 7.244731 10.599357 6.036577 6.843733 37 H 4.419058 8.734826 11.356447 6.572880 7.302216 38 H 6.765840 10.809768 12.669246 7.976890 8.806955 39 H 7.118195 9.739791 9.728969 5.785583 7.456663 40 H 4.922040 7.360958 7.944441 3.609781 5.607410 41 H 6.555247 4.510749 2.588713 2.249471 3.771666 42 H 8.869207 4.502709 2.595632 5.990265 6.111796 43 H 7.364442 2.554682 4.507690 5.765478 5.434419 44 H 4.146624 2.310724 6.150205 3.359381 2.072099 45 H 3.494421 3.840663 6.765623 2.719069 2.043568 46 H 4.204339 4.648682 5.471298 2.622581 5.177056 47 H 3.462152 4.386394 6.569938 3.940152 5.954599 48 H 4.608848 3.467867 4.877590 3.358351 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442866 6.431295 0.000000 9 N 9.176918 11.266716 7.627292 0.000000 10 C 1.320828 1.357194 5.736779 9.953801 0.000000 11 C 2.201424 1.321533 5.663394 11.336357 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470242 13 C 3.293512 4.409251 2.965303 10.001552 4.286435 14 C 4.606504 5.891236 2.475556 10.044204 5.724075 15 C 5.734172 6.925568 3.169140 10.357308 6.776941 16 C 4.711391 6.427228 1.304398 8.888105 5.982468 17 C 6.029912 8.036497 2.305430 7.756009 7.345660 18 C 5.242466 7.366261 1.377543 6.858406 6.548448 19 C 8.244418 10.391780 6.482176 1.162487 9.106144 20 C 5.631014 7.867918 2.461142 5.389728 6.855015 21 C 6.548324 8.799819 3.730697 4.829852 7.728881 22 C 7.271429 9.522188 4.875029 3.508347 8.344843 23 C 7.191047 9.402539 5.085691 2.591201 8.171491 24 C 6.364029 8.533907 4.248319 3.508869 7.346010 25 C 5.531421 7.727789 2.867750 4.830973 6.646608 26 C 4.017576 4.363368 4.421439 11.335005 4.647104 27 C 4.389695 4.473321 5.177427 11.500557 4.769598 28 C 5.473606 5.047018 6.526683 12.813680 5.614698 29 C 6.165283 5.500890 7.201882 13.904807 6.287144 30 C 5.906987 5.407491 6.683473 13.777980 6.194181 31 C 4.901913 4.858146 5.358667 12.559363 5.423571 32 H 2.100222 2.150303 6.357739 9.659326 1.081906 33 H 3.230202 2.148954 6.155939 12.279551 3.145742 34 H 3.254503 5.039102 1.905309 8.155646 4.395729 35 H 5.082981 6.123228 3.320565 10.940957 6.138245 36 H 6.899890 8.926166 3.349440 7.712876 8.199930 37 H 6.920615 9.125743 4.072045 5.633695 8.125459 38 H 8.104834 10.336409 5.833609 3.490999 9.147011 39 H 6.620158 8.677758 4.888201 3.492309 7.481611 40 H 5.115819 7.206643 2.520806 5.645303 6.207641 41 H 4.181403 4.545549 4.920040 10.691866 4.576083 42 H 7.112508 6.226190 8.275211 14.906217 7.111697 43 H 6.703897 6.076784 7.445128 14.691529 6.962935 44 H 3.259705 3.955401 4.079940 10.964993 4.116298 45 H 2.521037 4.186136 2.760492 9.208790 3.749572 46 H 5.635034 6.959945 2.985504 9.629250 6.663193 47 H 6.634276 7.914938 3.468630 10.540148 7.738838 48 H 6.076780 6.932280 4.175764 11.318404 6.976625 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380050 1.552339 0.000000 14 C 4.787464 2.541600 1.563880 0.000000 15 C 5.883328 3.914303 2.559923 1.532918 0.000000 16 C 5.445279 2.965572 2.518983 1.503247 2.479214 17 C 7.207047 4.782710 4.811571 3.912245 4.669235 18 C 6.669697 4.379750 4.263794 3.667443 4.342918 19 C 10.375026 8.959009 8.918543 8.913520 9.256436 20 C 7.386581 5.359569 5.275884 4.929714 5.473908 21 C 8.379805 6.405404 6.522744 6.142188 6.763153 22 C 9.259341 7.483842 7.588303 7.339743 7.878719 23 C 9.257252 7.670901 7.619829 7.537242 7.927630 24 C 8.368407 6.824702 6.587673 6.593356 6.867916 25 C 7.390723 5.626434 5.332538 5.231803 5.558181 26 C 3.299834 2.514513 1.523586 2.534754 2.994812 27 C 3.724535 3.582691 2.532715 3.619719 3.661282 28 C 4.385756 4.722857 3.806967 4.766732 4.653826 29 C 4.687428 5.082012 4.350900 5.121833 5.092988 30 C 4.351271 4.392920 3.848364 4.420313 4.634080 31 C 3.660249 3.108411 2.562013 3.123696 3.613544 32 H 3.130640 4.457050 5.211509 6.628394 7.627683 33 H 1.081162 2.855835 3.585843 4.860538 5.904525 34 H 4.398145 2.662017 1.921868 2.469773 3.061723 35 H 4.898878 2.735719 2.167479 1.093485 2.153864 36 H 8.125502 5.740526 5.870855 4.948533 5.668833 37 H 8.625518 6.561929 6.816795 6.309119 7.040271 38 H 10.098998 8.346855 8.551159 8.270997 8.856975 39 H 8.615602 7.279859 6.927863 7.069094 7.210640 40 H 6.837686 5.136371 4.613906 4.607224 4.787297 41 H 4.019417 3.824104 2.724671 3.859929 3.813246 42 H 5.519602 6.130019 5.434766 6.172651 6.057061 43 H 4.996360 5.073720 4.697679 5.095524 5.347241 44 H 2.718743 1.091196 2.188472 2.810006 4.220996 45 H 3.299560 1.091388 2.176342 2.732617 4.175843 46 H 6.069151 4.220270 2.783099 2.168432 1.092506 47 H 6.834491 4.706991 3.511144 2.170117 1.092910 48 H 5.863044 4.236842 2.827242 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735050 6.607093 5.695924 0.000000 20 C 3.594645 2.534328 1.468769 4.227242 0.000000 21 C 4.719451 3.025694 2.501348 3.715869 1.402411 22 C 5.975349 4.403143 3.772230 2.451083 2.423368 23 C 6.322710 5.203256 4.267218 1.428714 2.798528 24 C 5.541158 4.942224 3.762452 2.451143 2.423824 25 C 4.158086 3.762413 2.485260 3.716555 1.401822 26 C 3.860723 6.240609 5.749117 10.280736 6.755626 27 C 4.868212 7.229870 6.544556 10.511697 7.359632 28 C 6.122550 8.522672 7.897233 11.845922 8.739209 29 C 6.573673 8.983933 8.545519 12.897391 9.538583 30 C 5.869205 8.214730 7.958903 12.719308 9.088073 31 C 4.527936 6.853061 6.606903 11.479756 7.760383 32 H 6.768693 7.947565 7.061810 8.905511 7.158304 33 H 5.721200 7.616172 7.214122 11.288131 8.079305 34 H 2.422901 4.170345 3.155135 7.093128 3.768219 35 H 2.118887 4.261908 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603780 2.939274 37 H 4.825931 2.737522 2.728301 4.581522 2.162660 38 H 6.862923 5.066082 4.646227 2.674003 3.406726 39 H 6.183357 5.881629 4.632054 2.674491 3.407310 40 H 3.779863 4.033620 2.685886 4.591028 2.151809 41 H 4.884952 7.125616 6.264538 9.745999 6.892769 42 H 7.638022 10.050824 9.622083 13.914800 10.608963 43 H 6.515104 8.776851 8.662132 13.614708 9.866079 44 H 3.376590 5.133040 5.001307 9.872370 6.121706 45 H 2.554311 3.921070 3.532135 8.118773 4.475672 46 H 2.763849 4.791624 4.182425 8.565475 5.078072 47 H 2.689318 4.480367 4.393031 9.430292 5.579061 48 H 3.434345 5.703678 5.399191 10.233753 6.521350 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789600 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029865 9.070007 9.021703 7.912337 6.702373 27 C 8.693048 9.599580 9.351456 8.128474 7.044635 28 C 10.075805 10.982472 10.709931 9.465111 8.405882 29 C 10.838916 11.845233 11.698922 10.508748 9.368166 30 C 10.323025 11.429374 11.445986 10.350483 9.120774 31 C 8.969703 10.099971 10.178105 9.135037 7.873448 32 H 7.941632 8.390500 8.112762 7.340992 6.832541 33 H 9.098871 10.063546 10.119919 9.215045 8.157167 34 H 5.100719 5.995103 5.839869 4.721982 3.527745 35 H 6.800808 8.069983 8.397399 7.540820 6.166299 36 H 2.928270 4.248906 5.272160 5.287117 4.290840 37 H 1.085021 2.132638 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873847 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243803 9.035681 8.656313 7.381261 6.398750 42 H 11.916197 12.911459 12.736224 11.525469 10.406892 43 H 11.054690 12.213241 12.312800 11.263139 10.000790 44 H 7.088551 8.245632 8.554961 7.776849 6.541008 45 H 5.419340 6.517970 6.812218 6.091234 4.901648 46 H 6.433145 7.420162 7.299493 6.144473 4.914618 47 H 6.774065 7.930453 8.086534 7.124229 5.812759 48 H 7.825947 8.928224 8.927644 7.816071 6.534603 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616430 5.599642 6.417036 7.180036 7.193877 33 H 3.148692 3.672810 4.081419 4.071314 3.593888 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294808 8.306130 9.593838 10.024559 9.210677 37 H 8.335410 9.139840 10.509644 11.159150 10.518802 38 H 10.049435 10.624584 12.009692 12.843081 12.381115 39 H 8.133759 8.164774 9.446993 10.583085 10.566892 40 H 5.881116 6.106757 7.445532 8.456871 8.301496 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741845 3.991592 4.930173 4.986488 4.051484 45 H 3.459966 4.486536 5.711445 6.135411 5.431568 46 H 3.321362 3.651426 4.732399 5.437920 5.220936 47 H 4.003987 4.723030 5.635114 5.956176 5.402025 48 H 2.662832 3.187473 3.923726 4.232042 3.844447 31 32 33 34 35 31 C 0.000000 32 H 6.461408 0.000000 33 H 3.094381 4.161931 0.000000 34 H 4.431121 5.027096 4.973592 0.000000 35 H 2.829546 7.117576 4.765979 3.474297 0.000000 36 H 7.850986 8.752861 8.539086 5.212963 5.205184 37 H 9.142041 8.404875 9.278433 5.630787 6.814919 38 H 11.035638 9.150839 10.906281 7.019747 8.938910 39 H 9.428970 7.387069 9.488263 5.009991 8.078550 40 H 7.113601 6.460366 7.566435 2.739765 5.624295 41 H 3.368901 5.262070 4.237023 3.170741 4.520414 42 H 3.389606 7.959852 4.838285 6.929723 6.060565 43 H 2.135761 7.983229 4.096215 6.552580 4.572749 44 H 2.806685 5.154058 2.676429 3.641914 2.556708 45 H 4.104504 4.599341 3.786186 2.555168 3.024883 46 H 4.246015 7.406212 6.245672 2.639177 3.062187 47 H 4.424280 8.587438 6.821966 3.870539 2.512197 48 H 3.062403 7.870337 5.725495 3.736738 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305396 0.000000 38 H 4.707892 2.456624 0.000000 39 H 6.301694 4.959123 4.305556 0.000000 40 H 4.763529 4.299983 4.958065 2.472564 0.000000 41 H 8.202635 8.801449 10.082453 7.315629 5.415732 42 H 11.087561 12.242275 13.914614 11.558277 9.475435 43 H 9.723638 11.167285 13.133759 11.531756 9.223235 44 H 6.023686 7.103641 9.054973 8.290220 6.096474 45 H 4.826194 5.526044 7.338667 6.660543 4.587134 46 H 5.803030 6.868170 8.444824 6.372309 4.036985 47 H 5.371074 6.958178 8.858588 7.544229 5.157755 48 H 6.700414 8.105690 9.917315 8.081550 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986477 4.529721 0.000000 45 H 4.562575 7.194422 6.082955 1.772368 0.000000 46 H 3.490502 6.393061 6.056202 4.762105 4.404147 47 H 4.891490 6.870115 5.981902 4.903618 4.822734 48 H 3.550660 5.128917 4.541793 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303220 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564576793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000033 -0.000010 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2739. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2739. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 2854 2395. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 0.000000623 0.000000221 2 9 0.000000246 0.000001106 0.000000676 3 9 -0.000000399 0.000000488 -0.000000027 4 8 -0.000000152 0.000000002 -0.000000197 5 7 0.000000655 -0.000000089 0.000000163 6 7 0.000000822 -0.000000610 0.000000548 7 7 0.000000715 -0.000000555 0.000000475 8 7 -0.000000248 0.000000049 -0.000000130 9 7 -0.000000465 -0.000002049 -0.000001153 10 6 0.000000851 -0.000000742 0.000000197 11 6 0.000001016 0.000000219 0.000000597 12 6 0.000000392 0.000000024 0.000000400 13 6 0.000000103 0.000000270 0.000000209 14 6 -0.000000145 0.000000646 0.000000157 15 6 -0.000000536 0.000000755 -0.000000090 16 6 0.000000001 0.000000441 -0.000000022 17 6 -0.000000016 0.000000195 0.000000027 18 6 -0.000000220 -0.000000172 0.000000009 19 6 -0.000000277 -0.000001834 -0.000000856 20 6 -0.000000220 -0.000000524 -0.000000277 21 6 -0.000000092 -0.000000693 -0.000000440 22 6 -0.000000173 -0.000001066 -0.000000560 23 6 -0.000000404 -0.000001284 -0.000000744 24 6 -0.000000474 -0.000001145 -0.000000888 25 6 -0.000000403 -0.000000769 -0.000000552 26 6 0.000000009 0.000000564 0.000000303 27 6 -0.000000091 0.000000410 -0.000000032 28 6 -0.000000178 0.000000612 0.000000116 29 6 -0.000000056 0.000000984 0.000000395 30 6 0.000000187 0.000001131 0.000000433 31 6 0.000000151 0.000000950 0.000000444 32 1 0.000000898 -0.000001073 0.000000219 33 1 0.000000852 0.000000192 0.000000741 34 1 -0.000000209 -0.000000096 -0.000000128 35 1 -0.000000033 0.000000904 0.000000346 36 1 0.000000038 0.000000154 0.000000044 37 1 0.000000084 -0.000000521 -0.000000185 38 1 -0.000000029 -0.000001235 -0.000000517 39 1 -0.000000591 -0.000001348 -0.000000933 40 1 -0.000000516 -0.000000626 -0.000000599 41 1 -0.000000260 0.000000129 -0.000000136 42 1 -0.000000067 0.000001124 0.000000429 43 1 0.000000240 0.000001407 0.000000747 44 1 0.000000602 0.000000463 0.000000546 45 1 0.000000476 0.000000035 0.000000418 46 1 -0.000000723 0.000000544 -0.000000287 47 1 -0.000000722 0.000001003 -0.000000091 48 1 -0.000000598 0.000001008 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000059 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 1.59D-11 DEPred=-2.53D-11 R=-6.28D-01 Trust test=-6.28D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-7.05228721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791265D-03 Quartic linear search produced a step of -0.68917. Iteration 1 RMS(Cart)= 0.00002591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 -0.00000 0.00000 2.55613 R4 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 -0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 -0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 -0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 -0.00000 0.00000 -0.00000 2.49733 R13 2.46495 0.00000 -0.00000 0.00000 -0.00000 2.46495 R14 2.60318 0.00000 -0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 -0.00000 0.00000 -0.00000 2.19678 R16 2.04451 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1.89531 A21 1.91704 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 -0.00000 0.00000 1.87230 A24 1.90753 -0.00000 -0.00000 0.00000 -0.00000 1.90753 A25 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 -0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 -0.00000 -0.00000 0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 -0.00000 0.00000 1.92403 A34 1.92594 -0.00000 -0.00000 0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 -0.00000 0.00000 -0.00000 1.93082 A36 1.89652 0.00000 0.00000 -0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 -0.00000 0.00000 1.88952 A39 1.98256 -0.00000 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0.00487 D101 -3.12679 0.00000 0.00000 -0.00000 -0.00000 -3.12679 D102 0.01503 0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14071 -0.00000 -0.00000 0.00000 0.00000 3.14071 D110 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D120 0.00080 0.00000 -0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 -0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 -0.00000 0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 -0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 -0.00000 0.00000 -0.00000 3.14054 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 0.000026 0.000004 NO Predicted change in Energy=-2.555515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976741 6.695596 2 9 0 -1.994330 10.815303 2.800163 3 9 0 2.387430 9.359497 -0.035676 4 8 0 1.081007 8.426307 4.480075 5 7 0 1.111724 11.204392 5.090343 6 7 0 2.122929 10.931870 5.939918 7 7 0 2.690445 12.624079 4.552350 8 7 0 -0.489788 7.380853 6.490493 9 7 0 3.765622 4.212194 11.970151 10 6 0 3.042705 11.807992 5.577967 11 6 0 1.467071 12.210275 4.272046 12 6 0 -0.110321 10.433976 5.116348 13 6 0 -0.055212 9.193692 4.184462 14 6 0 -1.352949 8.342996 4.379187 15 6 0 -1.366353 7.119123 3.456260 16 6 0 -1.476126 7.894300 5.808611 17 6 0 -2.183977 7.277363 8.050629 18 6 0 -0.864730 7.031731 7.769226 19 6 0 2.980443 4.692242 11.259924 20 6 0 0.122831 6.437034 8.679357 21 6 0 -0.115420 6.360075 10.059237 22 6 0 0.815445 5.786402 10.908634 23 6 0 2.015157 5.281930 10.387161 24 6 0 2.268664 5.359987 9.011460 25 6 0 1.328007 5.933024 8.170799 26 6 0 0.069227 9.646552 2.735066 27 6 0 1.185625 9.289125 1.978592 28 6 0 1.300300 9.719486 0.666064 29 6 0 0.336648 10.505358 0.054533 30 6 0 -0.781840 10.868903 0.796899 31 6 0 -0.894626 10.438576 2.108515 32 1 0 4.000356 11.863017 6.078364 33 1 0 0.811851 12.606945 3.508992 34 1 0 0.897433 7.979331 5.329613 35 1 0 -2.211483 8.977558 4.142632 36 1 0 -2.733969 7.070032 8.957433 37 1 0 -1.029313 6.766694 10.479629 38 1 0 0.623706 5.733842 11.974873 39 1 0 3.197026 4.969354 8.608660 40 1 0 1.518841 5.987132 7.104864 41 1 0 1.958417 8.674984 2.423760 42 1 0 0.460285 10.822967 -0.974648 43 1 0 -1.568517 11.481844 0.371005 44 1 0 -0.941628 11.084353 4.839496 45 1 0 -0.251104 10.109708 6.148898 46 1 0 -0.485593 6.498870 3.638247 47 1 0 -2.260929 6.517509 3.635832 48 1 0 -1.365841 7.427491 2.407927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916611 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634307 4.241120 4.792660 0.000000 5 N 5.441526 3.878645 5.595278 2.844490 0.000000 6 N 5.931763 5.179139 6.184662 3.081329 1.348549 7 N 7.626907 5.318735 5.639087 4.496310 2.190276 8 N 2.553697 5.260953 7.401642 2.757200 4.375467 9 N 9.342770 12.683327 13.135220 9.003730 10.161977 10 C 7.212083 5.837238 6.159342 4.060716 2.081057 11 C 6.590544 4.011693 5.246948 3.809296 1.344500 12 C 4.083919 3.009919 5.825514 2.419677 1.444856 13 C 4.031221 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874923 2.437470 3.842908 15 C 3.712532 3.806122 5.594978 2.957448 5.049804 16 C 1.734592 4.225109 7.157482 2.930352 4.262580 17 C 1.713029 6.334065 9.519525 4.972831 5.920008 18 C 2.540625 6.346889 8.769922 4.068077 5.337967 19 C 8.183118 11.567532 12.236237 7.969784 9.163184 20 C 3.979654 7.629976 9.466836 4.744394 6.048689 21 C 4.695207 8.722013 10.824419 6.068591 7.047212 22 C 6.069208 9.946455 11.619641 6.954567 7.955810 23 C 6.759193 10.210619 11.198244 6.756731 7.996752 24 C 6.292590 9.301280 9.892464 5.598777 7.132373 25 C 4.977816 7.982374 8.955965 4.460820 6.109281 26 C 5.260949 2.372442 3.624015 2.357488 3.010148 27 C 6.418414 3.621645 2.346607 2.648172 3.654682 28 C 7.588212 4.075509 1.343088 4.033246 4.670626 29 C 7.835510 3.614970 2.350925 4.945901 5.142836 30 C 6.922662 2.342237 3.607737 4.796067 4.704445 31 C 5.602352 1.352646 4.066185 3.684650 3.674672 32 H 7.999587 6.912349 6.800781 4.784151 3.123167 33 H 6.771565 3.403979 5.058957 4.300370 2.134888 34 H 4.096398 4.775264 5.736834 0.977344 3.241017 35 H 2.843642 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244728 10.599358 6.036577 6.843733 37 H 4.419059 8.734797 11.356425 6.572855 7.302165 38 H 6.765842 10.809748 12.669230 7.976873 8.806920 39 H 7.118192 9.739812 9.728995 5.785610 7.456725 40 H 4.922035 7.360982 7.944470 3.609819 5.607482 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111789 43 H 7.364440 2.554682 4.507690 5.765478 5.434411 44 H 4.146611 2.310725 6.150208 3.359381 2.072098 45 H 3.494420 3.840667 6.765621 2.719067 2.043568 46 H 4.204341 4.648684 5.471303 2.622580 5.177059 47 H 3.462157 4.386394 6.569940 3.940151 5.954600 48 H 4.608851 3.467869 4.877590 3.358347 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442876 6.431306 0.000000 9 N 9.176938 11.266748 7.627291 0.000000 10 C 1.320828 1.357194 5.736791 9.953832 0.000000 11 C 2.201424 1.321532 5.663402 11.336378 2.085638 12 C 2.431784 3.599852 3.369544 10.035344 3.470243 13 C 3.293507 4.409255 2.965303 10.001552 4.286434 14 C 4.606504 5.891239 2.475556 10.044203 5.724076 15 C 5.734169 6.925573 3.169139 10.357304 6.776941 16 C 4.711398 6.427232 1.304398 8.888105 5.982476 17 C 6.029922 8.036499 2.305430 7.756007 7.345670 18 C 5.242477 7.366269 1.377543 6.858406 6.548461 19 C 8.244437 10.391809 6.482176 1.162487 9.106174 20 C 5.631027 7.867932 2.461142 5.389728 6.855033 21 C 6.548305 8.799797 3.730693 4.829853 7.728864 22 C 7.271416 9.522174 4.875026 3.508347 8.344834 23 C 7.191065 9.402563 5.085691 2.591201 8.171517 24 C 6.364078 8.533968 4.248322 3.508869 7.346073 25 C 5.531473 7.727848 2.867754 4.830973 6.646670 26 C 4.017563 4.363367 4.421439 11.335007 4.647093 27 C 4.389676 4.473325 5.177428 11.500559 4.769585 28 C 5.473585 5.047017 6.526683 12.813683 5.614679 29 C 6.165263 5.500881 7.201882 13.904810 6.287123 30 C 5.906971 5.407478 6.683473 13.777981 6.194163 31 C 4.901901 4.858136 5.358666 12.559364 5.423557 32 H 2.100222 2.150303 6.357754 9.659366 1.081906 33 H 3.230202 2.148954 6.155944 12.279569 3.145742 34 H 3.254505 5.039119 1.905309 8.155647 4.395739 35 H 5.082982 6.123225 3.320565 10.940957 6.138244 36 H 6.899902 8.926167 3.349440 7.712872 8.199940 37 H 6.920571 9.125689 4.072037 5.633696 8.125411 38 H 8.104804 10.336374 5.833604 3.491000 9.146981 39 H 6.620231 8.677851 4.888206 3.492308 7.481703 40 H 5.115903 7.206737 2.520814 5.645303 6.207736 41 H 4.181383 4.545560 4.920041 10.691869 4.576072 42 H 7.112487 6.226180 8.275211 14.906220 7.111675 43 H 6.703883 6.076767 7.445127 14.691530 6.962916 44 H 3.259708 3.955397 4.079934 10.964991 4.116298 45 H 2.521043 4.186136 2.760490 9.208787 3.749575 46 H 5.635031 6.959956 2.985502 9.629245 6.663196 47 H 6.634275 7.914942 3.468630 10.540145 7.738839 48 H 6.076772 6.932282 4.175763 11.318400 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380058 1.552339 0.000000 14 C 4.787467 2.541600 1.563881 0.000000 15 C 5.883335 3.914302 2.559923 1.532918 0.000000 16 C 5.445280 2.965570 2.518983 1.503247 2.479214 17 C 7.207043 4.782704 4.811570 3.912245 4.669237 18 C 6.669699 4.379745 4.263792 3.667442 4.342918 19 C 10.375045 8.959010 8.918543 8.913519 9.256433 20 C 7.386588 5.359565 5.275883 4.929713 5.473907 21 C 8.379779 6.405376 6.522728 6.142183 6.763157 22 C 9.259323 7.483820 7.588291 7.339739 7.878722 23 C 9.257268 7.670900 7.619828 7.537242 7.927628 24 C 8.368456 6.824723 6.587686 6.593359 6.867908 25 C 7.390771 5.626458 5.332554 5.231807 5.558173 26 C 3.299840 2.514513 1.523586 2.534754 2.994814 27 C 3.724548 3.582690 2.532715 3.619720 3.661284 28 C 4.385766 4.722856 3.806967 4.766732 4.653828 29 C 4.687431 5.082012 4.350900 5.121834 5.092990 30 C 4.351267 4.392920 3.848364 4.420313 4.634081 31 C 3.660245 3.108411 2.562013 3.123695 3.613546 32 H 3.130640 4.457050 5.211506 6.628395 7.627682 33 H 1.081162 2.855834 3.585855 4.860542 5.904536 34 H 4.398162 2.662017 1.921868 2.469773 3.061721 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125496 5.740521 5.870853 4.948534 5.668835 37 H 8.625462 6.561881 6.816767 6.309109 7.040278 38 H 10.098960 8.346821 8.551140 8.270991 8.856981 39 H 8.615678 7.279896 6.927886 7.069100 7.210629 40 H 6.837767 5.136418 4.613937 4.607232 4.787281 41 H 4.019436 3.824103 2.724671 3.859930 3.813248 42 H 5.519604 6.130019 5.434767 6.172651 6.057063 43 H 4.996351 5.073721 4.697679 5.095524 5.347243 44 H 2.718737 1.091196 2.188471 2.810002 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175845 46 H 6.069163 4.220269 2.783099 2.168432 1.092506 47 H 6.834496 4.706991 3.511144 2.170117 1.092910 48 H 5.863050 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227241 0.000000 21 C 4.719448 3.025698 2.501347 3.715869 1.402411 22 C 5.975347 4.403145 3.772229 2.451083 2.423368 23 C 6.322710 5.203254 4.267217 1.428714 2.798528 24 C 5.541159 4.942220 3.762451 2.451143 2.423824 25 C 4.158088 3.762408 2.485259 3.716555 1.401822 26 C 3.860722 6.240608 5.749115 10.280737 6.755625 27 C 4.868212 7.229870 6.544556 10.511699 7.359633 28 C 6.122551 8.522672 7.897233 11.845924 8.739209 29 C 6.573673 8.983933 8.545518 12.897393 9.538583 30 C 5.869204 8.214728 7.958901 12.719309 9.088071 31 C 4.527935 6.853059 6.606901 11.479756 7.760382 32 H 6.768703 7.947580 7.061827 8.905549 7.158327 33 H 5.721198 7.616160 7.214120 11.288147 8.079308 34 H 2.422901 4.170344 3.155135 7.093129 3.768219 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603776 2.939272 37 H 4.825925 2.737530 2.728299 4.581523 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183360 5.881624 4.632053 2.674491 3.407309 40 H 3.779867 4.033612 2.685885 4.591028 2.151809 41 H 4.884953 7.125617 6.264539 9.746002 6.892770 42 H 7.638021 10.050823 9.622082 13.914802 10.608962 43 H 6.515103 8.776849 8.662130 13.614708 9.866077 44 H 3.376582 5.133028 5.001297 9.872366 6.121697 45 H 2.554311 3.921066 3.532130 8.118770 4.475666 46 H 2.763849 4.791625 4.182425 8.565470 5.078070 47 H 2.689319 4.480372 4.393033 9.430289 5.579062 48 H 3.434345 5.703680 5.399191 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029850 9.069995 9.021703 7.912350 6.702388 27 C 8.693035 9.599570 9.351458 8.128489 7.044651 28 C 10.075793 10.982462 10.709933 9.465125 8.405897 29 C 10.838903 11.845222 11.698923 10.508762 9.368180 30 C 10.323011 11.429363 11.445986 10.350496 9.120787 31 C 8.969689 10.099959 10.178105 9.135050 7.873461 32 H 7.941620 8.390496 8.112796 7.341063 6.832609 33 H 9.098842 10.063524 10.119931 9.215089 8.157210 34 H 5.100706 5.995093 5.839870 4.721995 3.527762 35 H 6.800802 8.069978 8.397398 7.540824 6.166304 36 H 2.928278 4.248909 5.272156 5.287109 4.290831 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243792 9.035672 8.656315 7.381277 6.398766 42 H 11.916184 12.911449 12.736225 11.525482 10.406905 43 H 11.054675 12.213229 12.312800 11.263151 10.000802 44 H 7.088520 8.245606 8.554956 7.776865 6.541025 45 H 5.419309 6.517944 6.812214 6.091252 4.901670 46 H 6.433149 7.420164 7.299489 6.144462 4.914606 47 H 6.774077 7.930463 8.086533 7.124216 5.812745 48 H 7.825949 8.928225 8.927640 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616416 5.599621 6.417010 7.180009 7.193854 33 H 3.148710 3.672841 4.081451 4.071335 3.593897 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100610 36 H 7.294807 8.306130 9.593838 10.024558 9.210676 37 H 8.335384 9.139816 10.509621 11.159125 10.518775 38 H 10.049417 10.624567 12.009675 12.843063 12.381096 39 H 8.133782 8.164800 9.447018 10.583109 10.566914 40 H 5.881145 6.106787 7.445561 8.456897 8.301521 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486535 5.711444 6.135411 5.431570 46 H 3.321365 3.651430 4.732404 5.437925 5.220940 47 H 4.003988 4.723032 5.635116 5.956177 5.402026 48 H 2.662832 3.187473 3.923727 4.232044 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461392 0.000000 33 H 3.094386 4.161930 0.000000 34 H 4.431121 5.027105 4.973610 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850984 8.752878 8.539072 5.212963 5.205185 37 H 9.142014 8.404833 9.278372 5.630764 6.814908 38 H 11.035619 9.150813 10.906241 7.019732 8.938903 39 H 9.428992 7.387173 9.488333 5.010014 8.078557 40 H 7.113627 6.460468 7.566509 2.739803 5.624303 41 H 3.368901 5.262052 4.237059 3.170741 4.520414 42 H 3.389606 7.959823 4.838306 6.929723 6.060564 43 H 2.135761 7.983207 4.096214 6.552580 4.572748 44 H 2.806688 5.154059 2.676419 3.641912 2.556705 45 H 4.104506 4.599346 3.786181 2.555166 3.024889 46 H 4.246018 7.406213 6.245690 2.639175 3.062187 47 H 4.424280 8.587439 6.821972 3.870538 2.512196 48 H 3.062405 7.870329 5.725508 3.736735 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305417 0.000000 38 H 4.707901 2.456626 0.000000 39 H 6.301682 4.959123 4.305556 0.000000 40 H 4.763516 4.299982 4.958066 2.472565 0.000000 41 H 8.202636 8.801427 10.082437 7.315656 5.415765 42 H 11.087561 12.242251 13.914596 11.558301 9.475460 43 H 9.723636 11.167258 13.133740 11.531777 9.223259 44 H 6.023675 7.103588 9.054935 8.290251 6.096513 45 H 4.826191 5.525992 7.338630 6.660576 4.587179 46 H 5.803030 6.868179 8.444830 6.372293 4.036963 47 H 5.371078 6.958199 8.858604 7.544208 5.157727 48 H 6.700416 8.105694 9.917319 8.081540 5.697126 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529724 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762103 4.404146 47 H 4.891493 6.870116 5.981902 4.903614 4.822737 48 H 3.550660 5.128919 4.541796 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561813027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000006 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000027 0.000005 -0.000010 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000216 0.000000731 0.000000092 2 9 0.000000327 0.000001081 0.000000626 3 9 -0.000000296 0.000000461 -0.000000102 4 8 -0.000000132 -0.000000009 -0.000000053 5 7 0.000000463 0.000000042 0.000000169 6 7 0.000000920 -0.000000657 0.000000602 7 7 0.000000718 -0.000000662 0.000000560 8 7 -0.000000617 0.000000084 -0.000000137 9 7 -0.000000398 -0.000002087 -0.000001094 10 6 0.000000881 -0.000000552 0.000000186 11 6 0.000001151 0.000000139 0.000000440 12 6 0.000000274 -0.000000024 0.000000388 13 6 -0.000000027 0.000000314 0.000000019 14 6 -0.000000215 0.000000691 0.000000223 15 6 -0.000000553 0.000000804 -0.000000078 16 6 0.000000347 0.000000208 0.000000223 17 6 -0.000000050 0.000000183 0.000000200 18 6 0.000000250 -0.000000113 -0.000000509 19 6 -0.000000584 -0.000001626 -0.000001129 20 6 -0.000000231 -0.000000534 -0.000000323 21 6 -0.000000100 -0.000000775 -0.000000364 22 6 -0.000000062 -0.000001147 -0.000000577 23 6 -0.000000238 -0.000001383 -0.000000680 24 6 -0.000000496 -0.000001134 -0.000000692 25 6 -0.000000399 -0.000000678 -0.000000568 26 6 0.000000031 0.000000593 0.000000178 27 6 -0.000000284 0.000000445 0.000000148 28 6 -0.000000156 0.000000568 0.000000207 29 6 -0.000000053 0.000001013 0.000000290 30 6 0.000000047 0.000001150 0.000000600 31 6 0.000000274 0.000000844 0.000000560 32 1 0.000000875 -0.000001085 0.000000232 33 1 0.000000875 0.000000170 0.000000748 34 1 -0.000000127 -0.000000116 -0.000000177 35 1 0.000000003 0.000000877 0.000000355 36 1 -0.000000085 0.000000163 0.000000164 37 1 0.000000041 -0.000000553 -0.000000173 38 1 -0.000000066 -0.000001248 -0.000000543 39 1 -0.000000603 -0.000001303 -0.000000949 40 1 -0.000000497 -0.000000607 -0.000000547 41 1 -0.000000263 0.000000139 -0.000000166 42 1 -0.000000060 0.000001140 0.000000378 43 1 0.000000237 0.000001421 0.000000712 44 1 0.000000638 0.000000481 0.000000608 45 1 0.000000501 0.000000027 0.000000367 46 1 -0.000000744 0.000000552 -0.000000301 47 1 -0.000000700 0.000000997 -0.000000103 48 1 -0.000000603 0.000000976 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000058 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= -5.00D-12 DEPred=-2.56D-11 R= 1.96D-01 Trust test= 1.96D-01 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.77128743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791268D-03 Skip linear search -- no minimum in search direction. 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 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95974 A9 2.00997 0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91704 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 -0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 -0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 -0.00000 -0.00000 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-3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 -0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000016 0.000004 NO Predicted change in Energy=-8.806885D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976759 6.695604 2 9 0 -1.994335 10.815299 2.800157 3 9 0 2.387429 9.359494 -0.035677 4 8 0 1.081005 8.426312 4.480075 5 7 0 1.111724 11.204392 5.090342 6 7 0 2.122917 10.931878 5.939935 7 7 0 2.690458 12.624064 4.552349 8 7 0 -0.489789 7.380854 6.490494 9 7 0 3.765624 4.212187 11.970145 10 6 0 3.042702 11.807990 5.577983 11 6 0 1.467087 12.210261 4.272034 12 6 0 -0.110324 10.433981 5.116343 13 6 0 -0.055215 9.193694 4.184460 14 6 0 -1.352951 8.342998 4.379189 15 6 0 -1.366357 7.119123 3.456264 16 6 0 -1.476125 7.894305 5.808613 17 6 0 -2.183972 7.277380 8.050636 18 6 0 -0.864728 7.031737 7.769229 19 6 0 2.980445 4.692237 11.259919 20 6 0 0.122833 6.437036 8.679357 21 6 0 -0.115429 6.360051 10.059234 22 6 0 0.815436 5.786376 10.908629 23 6 0 2.015158 5.281927 10.387159 24 6 0 2.268676 5.360008 9.011461 25 6 0 1.328018 5.933048 8.170801 26 6 0 0.069224 9.646551 2.735064 27 6 0 1.185622 9.289124 1.978591 28 6 0 1.300297 9.719483 0.666062 29 6 0 0.336645 10.505353 0.054530 30 6 0 -0.781844 10.868898 0.796894 31 6 0 -0.894629 10.438573 2.108510 32 1 0 4.000346 11.863018 6.078392 33 1 0 0.811879 12.606923 3.508966 34 1 0 0.897431 7.979334 5.329612 35 1 0 -2.211486 8.977559 4.142634 36 1 0 -2.733962 7.070059 8.957444 37 1 0 -1.029330 6.766651 10.479627 38 1 0 0.623689 5.733796 11.974867 39 1 0 3.197046 4.969393 8.608661 40 1 0 1.518860 5.987175 7.104869 41 1 0 1.958416 8.674984 2.423760 42 1 0 0.460283 10.822961 -0.974652 43 1 0 -1.568522 11.481837 0.370999 44 1 0 -0.941628 11.084360 4.839487 45 1 0 -0.251112 10.109716 6.148893 46 1 0 -0.485597 6.498871 3.638250 47 1 0 -2.260932 6.517510 3.635839 48 1 0 -1.365847 7.427489 2.407930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916608 0.000000 3 F 8.710065 5.418595 0.000000 4 O 4.634304 4.241119 4.792660 0.000000 5 N 5.441515 3.878652 5.595278 2.844485 0.000000 6 N 5.931743 5.179146 6.184682 3.081336 1.348549 7 N 7.626896 5.318749 5.639080 4.496297 2.190275 8 N 2.553697 5.260955 7.401642 2.757201 4.375468 9 N 9.342771 12.683331 13.135218 9.003732 10.161979 10 C 7.212065 5.837250 6.159358 4.060715 2.081057 11 C 6.590538 4.011705 5.246930 3.809280 1.344500 12 C 4.083910 3.009920 5.825513 2.419677 1.444857 13 C 4.031217 2.882027 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874925 2.437470 3.842908 15 C 3.712536 3.806120 5.594981 2.957450 5.049804 16 C 1.734592 4.225110 7.157483 2.930351 4.262576 17 C 1.713029 6.334064 9.519525 4.972829 5.919998 18 C 2.540626 6.346890 8.769922 4.068077 5.337963 19 C 8.183119 11.567536 12.236235 7.969785 9.163186 20 C 3.979654 7.629979 9.466835 4.744395 6.048688 21 C 4.695206 8.722025 10.824425 6.068600 7.047229 22 C 6.069208 9.946467 11.619646 6.954574 7.955826 23 C 6.759194 10.210623 11.198242 6.756733 7.996753 24 C 6.292592 9.301276 9.892456 5.598771 7.132358 25 C 4.977818 7.982369 8.955957 4.460812 6.109262 26 C 5.260947 2.372442 3.624015 2.357488 3.010151 27 C 6.418413 3.621644 2.346607 2.648171 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614969 2.350925 4.945901 5.142840 30 C 6.922661 2.342237 3.607737 4.796067 4.704450 31 C 5.602349 1.352646 4.066185 3.684650 3.674677 32 H 7.999565 6.912361 6.800806 4.784153 3.123167 33 H 6.771566 3.403992 5.058917 4.300347 2.134888 34 H 4.096395 4.775264 5.736834 0.977344 3.241014 35 H 2.843639 2.286195 6.225285 3.355329 4.111041 36 H 2.447687 7.244725 10.599357 6.036574 6.843719 37 H 4.419058 8.734817 11.356438 6.572869 7.302195 38 H 6.765841 10.809764 12.669239 7.976884 8.806945 39 H 7.118194 9.739803 9.728979 5.785597 7.456698 40 H 4.922039 7.360969 7.944453 3.609799 5.607445 41 H 6.555247 4.510749 2.588713 2.249471 3.771664 42 H 8.869206 4.502709 2.595632 5.990264 6.111793 43 H 7.364439 2.554682 4.507690 5.765478 5.434417 44 H 4.146609 2.310725 6.150204 3.359381 2.072098 45 H 3.494406 3.840665 6.765621 2.719069 2.043568 46 H 4.204346 4.648682 5.471305 2.622583 5.177059 47 H 3.462164 4.386391 6.569944 3.940153 5.954600 48 H 4.608854 3.467866 4.877595 3.358350 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442873 6.431301 0.000000 9 N 9.176937 11.266737 7.627291 0.000000 10 C 1.320828 1.357194 5.736785 9.953823 0.000000 11 C 2.201424 1.321532 5.663400 11.336374 2.085638 12 C 2.431783 3.599852 3.369550 10.035352 3.470243 13 C 3.293514 4.409252 2.965305 10.001556 4.286437 14 C 4.606505 5.891237 2.475556 10.044204 5.724076 15 C 5.734174 6.925570 3.169136 10.357301 6.776943 16 C 4.711391 6.427226 1.304397 8.888105 5.982468 17 C 6.029901 8.036486 2.305430 7.756007 7.345649 18 C 5.242465 7.366260 1.377543 6.858406 6.548447 19 C 8.244435 10.391798 6.482176 1.162487 9.106164 20 C 5.631019 7.867923 2.461142 5.389728 6.855021 21 C 6.548314 8.799809 3.730696 4.829852 7.728871 22 C 7.271425 9.522184 4.875028 3.508346 8.344840 23 C 7.191061 9.402553 5.085691 2.591201 8.171507 24 C 6.364059 8.533937 4.248320 3.508869 7.346044 25 C 5.531449 7.727816 2.867751 4.830973 6.646638 26 C 4.017576 4.363368 4.421440 11.335009 4.647104 27 C 4.389693 4.473320 5.177428 11.500559 4.769597 28 C 5.473604 5.047016 6.526684 12.813682 5.614695 29 C 6.165281 5.500887 7.201883 13.904810 6.287141 30 C 5.906986 5.407489 6.683475 13.777983 6.194179 31 C 4.901913 4.858145 5.358668 12.559366 5.423571 32 H 2.100222 2.150303 6.357747 9.659352 1.081906 33 H 3.230202 2.148954 6.155943 12.279566 3.145742 34 H 3.254508 5.039107 1.905309 8.155649 4.395734 35 H 5.082982 6.123228 3.320565 10.940957 6.138246 36 H 6.899876 8.926151 3.349440 7.712874 8.199915 37 H 6.920591 9.125718 4.072043 5.633695 8.125433 38 H 8.104822 10.336396 5.833608 3.490999 9.146998 39 H 6.620202 8.677804 4.888203 3.492308 7.481660 40 H 5.115862 7.206685 2.520808 5.645303 6.207687 41 H 4.181401 4.545548 4.920041 10.691868 4.576082 42 H 7.112505 6.226187 8.275212 14.906220 7.111694 43 H 6.703896 6.076782 7.445129 14.691532 6.962933 44 H 3.259705 3.955400 4.079944 10.965002 4.116297 45 H 2.521037 4.186136 2.760497 9.208799 3.749571 46 H 5.635038 6.959950 2.985499 9.629241 6.663198 47 H 6.634278 7.914939 3.468626 10.540140 7.738840 48 H 6.076781 6.932282 4.175761 11.318397 6.976627 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380052 1.552339 0.000000 14 C 4.787465 2.541600 1.563880 0.000000 15 C 5.883330 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479215 17 C 7.207037 4.782700 4.811567 3.912245 4.669239 18 C 6.669695 4.379747 4.263793 3.667442 4.342918 19 C 10.375041 8.959018 8.918546 8.913519 9.256430 20 C 7.386585 5.359571 5.275885 4.929714 5.473905 21 C 8.379797 6.405396 6.522739 6.142187 6.763153 22 C 9.259338 7.483839 7.588300 7.339742 7.878718 23 C 9.257264 7.670908 7.619832 7.537242 7.927625 24 C 8.368433 6.824718 6.587681 6.593356 6.867908 25 C 7.390746 5.626450 5.332547 5.231804 5.558173 26 C 3.299835 2.514513 1.523586 2.534754 2.994814 27 C 3.724534 3.582690 2.532715 3.619721 3.661286 28 C 4.385753 4.722855 3.806966 4.766734 4.653831 29 C 4.687426 5.082011 4.350900 5.121835 5.092992 30 C 4.351270 4.392919 3.848364 4.420314 4.634082 31 C 3.660249 3.108410 2.562012 3.123696 3.613545 32 H 3.130640 4.457050 5.211511 6.628396 7.627686 33 H 1.081162 2.855835 3.585843 4.860538 5.904526 34 H 4.398150 2.662019 1.921868 2.469772 3.061721 35 H 4.898878 2.735719 2.167480 1.093485 2.153864 36 H 8.125488 5.740514 5.870850 4.948534 5.668839 37 H 8.625497 6.561912 6.816785 6.309116 7.040274 38 H 10.098987 8.346847 8.551154 8.270995 8.856975 39 H 8.615640 7.279883 6.927876 7.069095 7.210629 40 H 6.837722 5.136396 4.613921 4.607226 4.787286 41 H 4.019416 3.824102 2.724671 3.859931 3.813250 42 H 5.519599 6.130018 5.434766 6.172653 6.057065 43 H 4.996358 5.073720 4.697679 5.095525 5.347243 44 H 2.718743 1.091196 2.188471 2.810005 4.220996 45 H 3.299560 1.091388 2.176343 2.732617 4.175843 46 H 6.069154 4.220270 2.783100 2.168432 1.092506 47 H 6.834493 4.706990 3.511145 2.170116 1.092910 48 H 5.863046 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371107 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719450 3.025695 2.501347 3.715869 1.402411 22 C 5.975348 4.403143 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541157 4.942223 3.762451 2.451143 2.423824 25 C 4.158086 3.762411 2.485259 3.716554 1.401822 26 C 3.860722 6.240607 5.749116 10.280739 6.755626 27 C 4.868212 7.229869 6.544556 10.511699 7.359633 28 C 6.122551 8.522672 7.897233 11.845924 8.739209 29 C 6.573674 8.983932 8.545518 12.897394 9.538584 30 C 5.869205 8.214727 7.958902 12.719311 9.088073 31 C 4.527935 6.853058 6.606902 11.479759 7.760384 32 H 6.768693 7.947554 7.061810 8.905534 7.158311 33 H 5.721198 7.616161 7.214121 11.288144 8.079308 34 H 2.422899 4.170342 3.155134 7.093130 3.768219 35 H 2.118887 4.261906 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825930 2.737524 2.728300 4.581522 2.162659 38 H 6.862922 5.066083 4.646227 2.674003 3.406726 39 H 6.183357 5.881627 4.632053 2.674491 3.407309 40 H 3.779863 4.033617 2.685885 4.591028 2.151809 41 H 4.884953 7.125616 6.264538 9.746001 6.892770 42 H 7.638022 10.050823 9.622083 13.914802 10.608963 43 H 6.515104 8.776849 8.662131 13.614711 9.866079 44 H 3.376588 5.133030 5.001305 9.872378 6.121707 45 H 2.554309 3.921059 3.532133 8.118782 4.475674 46 H 2.763849 4.791629 4.182424 8.565466 5.078068 47 H 2.689319 4.480375 4.393032 9.430284 5.579059 48 H 3.434345 5.703682 5.399191 10.233747 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789600 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029860 9.070004 9.021705 7.912345 6.702381 27 C 8.693043 9.599576 9.351458 8.128481 7.044642 28 C 10.075800 10.982468 10.709932 9.465118 8.405889 29 C 10.838912 11.845230 11.698924 10.508755 9.368173 30 C 10.323021 11.429372 11.445989 10.350490 9.120781 31 C 8.969699 10.099968 10.178108 9.135045 7.873454 32 H 7.941622 8.390497 8.112781 7.341030 6.832574 33 H 9.098863 10.063542 10.119929 9.215067 8.157187 34 H 5.100714 5.995100 5.839871 4.721990 3.527754 35 H 6.800806 8.069982 8.397399 7.540822 6.166301 36 H 2.928271 4.248906 5.272158 5.287114 4.290837 37 H 1.085021 2.132639 3.388491 3.874403 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873847 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243799 9.035678 8.656314 7.381269 6.398758 42 H 11.916193 12.911456 12.736225 11.525475 10.406898 43 H 11.054686 12.213239 12.312803 11.263146 10.000796 44 H 7.088545 8.245629 8.554968 7.776864 6.541022 45 H 5.419332 6.517966 6.812226 6.091251 4.901664 46 H 6.433143 7.420159 7.299486 6.144462 4.914608 47 H 6.774068 7.930453 8.086528 7.124217 5.812749 48 H 7.825946 8.928221 8.927638 7.816063 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380243 2.723132 2.395690 1.385005 32 H 5.616431 5.599640 6.417033 7.180033 7.193875 33 H 3.148692 3.672809 4.081417 4.071311 3.593887 34 H 3.193309 3.609425 4.993908 5.875521 5.631615 35 H 2.762325 4.039864 4.996962 5.053684 4.100612 36 H 7.294805 8.306129 9.593837 10.024558 9.210675 37 H 8.335401 9.139830 10.509635 11.159141 10.518793 38 H 10.049430 10.624577 12.009686 12.843075 12.381109 39 H 8.133770 8.164786 9.447004 10.583096 10.566903 40 H 5.881129 6.106770 7.445544 8.456882 8.301507 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741845 3.991590 4.930172 4.986487 4.051483 45 H 3.459966 4.486535 5.711443 6.135410 5.431568 46 H 3.321365 3.651432 4.732406 5.437926 5.220940 47 H 4.003988 4.723034 5.635119 5.956180 5.402027 48 H 2.662833 3.187477 3.923731 4.232047 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461408 0.000000 33 H 3.094380 4.161930 0.000000 34 H 4.431121 5.027102 4.973595 0.000000 35 H 2.829546 7.117577 4.765979 3.474296 0.000000 36 H 7.850982 8.752846 8.539072 5.212961 5.205183 37 H 9.142032 8.404849 9.278412 5.630778 6.814916 38 H 11.035633 9.150825 10.906271 7.019742 8.938908 39 H 9.428981 7.387125 9.488296 5.010003 8.078552 40 H 7.113612 6.460416 7.566466 2.739783 5.624297 41 H 3.368901 5.262069 4.237022 3.170740 4.520416 42 H 3.389606 7.959849 4.838282 6.929723 6.060567 43 H 2.135762 7.983228 4.096213 6.552579 4.572750 44 H 2.806685 5.154057 2.676428 3.641915 2.556708 45 H 4.104504 4.599341 3.786186 2.555170 3.024884 46 H 4.246017 7.406217 6.245675 2.639175 3.062187 47 H 4.424280 8.587441 6.821966 3.870537 2.512196 48 H 3.062405 7.870339 5.725496 3.736735 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305400 0.000000 38 H 4.707893 2.456624 0.000000 39 H 6.301690 4.959123 4.305556 0.000000 40 H 4.763525 4.299983 4.958065 2.472565 0.000000 41 H 8.202635 8.801440 10.082446 7.315641 5.415746 42 H 11.087560 12.242267 13.914608 11.558288 9.475446 43 H 9.723635 11.167277 13.133754 11.531766 9.223245 44 H 6.023674 7.103624 9.054965 8.290242 6.096496 45 H 4.826181 5.526026 7.338659 6.660567 4.587160 46 H 5.803036 6.868172 8.444823 6.372295 4.036970 47 H 5.371085 6.958186 8.858591 7.544213 5.157738 48 H 6.700420 8.105692 9.917314 8.081540 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477844 5.986476 4.529721 0.000000 45 H 4.562574 7.194421 6.082956 1.772368 0.000000 46 H 3.490509 6.393067 6.056205 4.762105 4.404147 47 H 4.891496 6.870119 5.981903 4.903616 4.822734 48 H 3.550664 5.128921 4.541795 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563781970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000024 0.000000 0.000004 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2449 1405. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000205 0.000000479 0.000000419 2 9 0.000000276 0.000001090 0.000000692 3 9 -0.000000416 0.000000470 -0.000000003 4 8 -0.000000116 -0.000000003 -0.000000190 5 7 0.000000740 -0.000000355 0.000000626 6 7 0.000000463 -0.000000438 -0.000000000 7 7 0.000001191 -0.000000246 0.000000472 8 7 0.000000249 -0.000000075 -0.000000089 9 7 -0.000000503 -0.000002035 -0.000001184 10 6 0.000000818 -0.000000863 0.000000337 11 6 0.000000626 -0.000000259 0.000000703 12 6 0.000000670 0.000000352 0.000000343 13 6 0.000000175 0.000000312 0.000000365 14 6 -0.000000094 0.000000508 0.000000062 15 6 -0.000000603 0.000000818 -0.000000083 16 6 -0.000000612 0.000000692 -0.000000151 17 6 -0.000000068 0.000000235 -0.000000100 18 6 -0.000000608 -0.000000124 0.000000272 19 6 -0.000000131 -0.000001894 -0.000000741 20 6 -0.000000205 -0.000000510 -0.000000360 21 6 -0.000000122 -0.000000679 -0.000000345 22 6 -0.000000252 -0.000001041 -0.000000517 23 6 -0.000000433 -0.000001272 -0.000000801 24 6 -0.000000414 -0.000001152 -0.000000915 25 6 -0.000000355 -0.000000779 -0.000000584 26 6 -0.000000026 0.000000523 0.000000302 27 6 0.000000027 0.000000360 -0.000000103 28 6 -0.000000248 0.000000708 0.000000007 29 6 -0.000000012 0.000000928 0.000000446 30 6 0.000000239 0.000001115 0.000000451 31 6 -0.000000016 0.000001052 0.000000335 32 1 0.000000975 -0.000001047 0.000000227 33 1 0.000000804 0.000000297 0.000000628 34 1 -0.000000218 -0.000000125 -0.000000116 35 1 -0.000000026 0.000000951 0.000000337 36 1 0.000000092 0.000000162 -0.000000113 37 1 0.000000104 -0.000000553 -0.000000191 38 1 -0.000000032 -0.000001246 -0.000000517 39 1 -0.000000586 -0.000001342 -0.000000928 40 1 -0.000000490 -0.000000626 -0.000000632 41 1 -0.000000281 0.000000115 -0.000000104 42 1 -0.000000073 0.000001118 0.000000449 43 1 0.000000251 0.000001398 0.000000758 44 1 0.000000543 0.000000416 0.000000590 45 1 0.000000450 0.000000029 0.000000344 46 1 -0.000000656 0.000000527 -0.000000265 47 1 -0.000000712 0.000000998 -0.000000089 48 1 -0.000000593 0.000001011 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000069 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= -3.59D-11 DEPred=-8.81D-12 R= 4.08D+00 Trust test= 4.08D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-4.61709698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 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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 0.000026 0.000004 NO Predicted change in Energy=-1.640931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976745 6.695596 2 9 0 -1.994332 10.815298 2.800161 3 9 0 2.387436 9.359505 -0.035673 4 8 0 1.081008 8.426307 4.480074 5 7 0 1.111719 11.204393 5.090344 6 7 0 2.122927 10.931869 5.939917 7 7 0 2.690435 12.624087 4.552355 8 7 0 -0.489788 7.380849 6.490491 9 7 0 3.765620 4.212188 11.970150 10 6 0 3.042700 11.807995 5.577967 11 6 0 1.467062 12.210281 4.272052 12 6 0 -0.110323 10.433973 5.116348 13 6 0 -0.055212 9.193690 4.184461 14 6 0 -1.352947 8.342992 4.379185 15 6 0 -1.366349 7.119119 3.456258 16 6 0 -1.476125 7.894297 5.808609 17 6 0 -2.183974 7.277368 8.050630 18 6 0 -0.864729 7.031732 7.769225 19 6 0 2.980442 4.692238 11.259923 20 6 0 0.122832 6.437034 8.679356 21 6 0 -0.115411 6.360093 10.059239 22 6 0 0.815453 5.786419 10.908636 23 6 0 2.015156 5.281927 10.387161 24 6 0 2.268655 5.359966 9.011457 25 6 0 1.327998 5.933005 8.170796 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978593 28 6 0 1.300304 9.719491 0.666066 29 6 0 0.336651 10.505362 0.054534 30 6 0 -0.781839 10.868904 0.796898 31 6 0 -0.894625 10.438575 2.108514 32 1 0 4.000352 11.863020 6.078362 33 1 0 0.811839 12.606953 3.509002 34 1 0 0.897434 7.979329 5.329612 35 1 0 -2.211482 8.977552 4.142629 36 1 0 -2.733966 7.070041 8.957435 37 1 0 -1.029296 6.766729 10.479633 38 1 0 0.623721 5.733874 11.974877 39 1 0 3.197010 4.969317 8.608654 40 1 0 1.518825 5.987098 7.104859 41 1 0 1.958421 8.674988 2.423762 42 1 0 0.460289 10.822972 -0.974646 43 1 0 -1.568517 11.481843 0.371005 44 1 0 -0.941632 11.084348 4.839496 45 1 0 -0.251107 10.109704 6.148898 46 1 0 -0.485588 6.498868 3.638245 47 1 0 -2.260924 6.517503 3.635829 48 1 0 -1.365836 7.427487 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916607 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441518 3.878645 5.595276 2.844492 0.000000 6 N 5.931757 5.179138 6.184656 3.081328 1.348549 7 N 7.626898 5.318735 5.639088 4.496314 2.190276 8 N 2.553697 5.260953 7.401643 2.757201 4.375468 9 N 9.342770 12.683328 13.135221 9.003731 10.161980 10 C 7.212077 5.837238 6.159337 4.060717 2.081057 11 C 6.590535 4.011693 5.246952 3.809300 1.344500 12 C 4.083911 3.009920 5.825514 2.419678 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842908 15 C 3.712536 3.806122 5.594981 2.957447 5.049804 16 C 1.734592 4.225109 7.157483 2.930352 4.262578 17 C 1.713029 6.334062 9.519526 4.972830 5.920000 18 C 2.540625 6.346887 8.769923 4.068077 5.337963 19 C 8.183118 11.567533 12.236238 7.969785 9.163186 20 C 3.979654 7.629975 9.466837 4.744394 6.048687 21 C 4.695208 8.722007 10.824415 6.068586 7.047198 22 C 6.069209 9.946451 11.619637 6.954562 7.955798 23 C 6.759192 10.210619 11.198245 6.756732 7.996753 24 C 6.292589 9.301285 9.892471 5.598784 7.132387 25 C 4.977815 7.982379 8.955972 4.460828 6.109295 26 C 5.260947 2.372442 3.624015 2.357488 3.010148 27 C 6.418414 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033246 4.670625 29 C 7.835509 3.614970 2.350925 4.945901 5.142835 30 C 6.922661 2.342237 3.607737 4.796067 4.704444 31 C 5.602349 1.352646 4.066185 3.684650 3.674671 32 H 7.999581 6.912348 6.800773 4.784150 3.123167 33 H 6.771555 3.403979 5.058967 4.300376 2.134888 34 H 4.096397 4.775264 5.736835 0.977345 3.241019 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244725 10.599358 6.036575 6.843723 37 H 4.419060 8.734786 11.356417 6.572844 7.302139 38 H 6.765843 10.809741 12.669223 7.976865 8.806901 39 H 7.118190 9.739821 9.729006 5.785621 7.456749 40 H 4.922033 7.360992 7.944482 3.609836 5.607509 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111788 43 H 7.364438 2.554682 4.507690 5.765478 5.434410 44 H 4.146602 2.310726 6.150208 3.359381 2.072097 45 H 3.494411 3.840668 6.765620 2.719067 2.043568 46 H 4.204346 4.648684 5.471306 2.622579 5.177060 47 H 3.462164 4.386394 6.569943 3.940150 5.954600 48 H 4.608854 3.467870 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442877 6.431309 0.000000 9 N 9.176942 11.266754 7.627291 0.000000 10 C 1.320828 1.357194 5.736793 9.953838 0.000000 11 C 2.201424 1.321532 5.663404 11.336382 2.085638 12 C 2.431784 3.599852 3.369544 10.035345 3.470243 13 C 3.293506 4.409257 2.965303 10.001553 4.286433 14 C 4.606504 5.891240 2.475556 10.044203 5.724076 15 C 5.734167 6.925575 3.169138 10.357302 6.776940 16 C 4.711397 6.427231 1.304397 8.888105 5.982475 17 C 6.029916 8.036491 2.305430 7.756007 7.345663 18 C 5.242474 7.366266 1.377543 6.858406 6.548458 19 C 8.244440 10.391814 6.482176 1.162487 9.106179 20 C 5.631026 7.867931 2.461142 5.389728 6.855032 21 C 6.548290 8.799781 3.730692 4.829853 7.728848 22 C 7.271404 9.522161 4.875024 3.508347 8.344821 23 C 7.191066 9.402567 5.085691 2.591201 8.171521 24 C 6.364095 8.533987 4.248323 3.508869 7.346093 25 C 5.531489 7.727866 2.867756 4.830973 6.646689 26 C 4.017560 4.363368 4.421439 11.335008 4.647091 27 C 4.389671 4.473326 5.177429 11.500560 4.769581 28 C 5.473580 5.047018 6.526684 12.813684 5.614674 29 C 6.165259 5.500881 7.201883 13.904810 6.287119 30 C 5.906968 5.407477 6.683474 13.777982 6.194159 31 C 4.901899 4.858136 5.358666 12.559365 5.423555 32 H 2.100222 2.150303 6.357756 9.659373 1.081906 33 H 3.230202 2.148954 6.155946 12.279573 3.145742 34 H 3.254505 5.039123 1.905309 8.155648 4.395740 35 H 5.082982 6.123225 3.320565 10.940957 6.138244 36 H 6.899894 8.926157 3.349440 7.712872 8.199932 37 H 6.920544 9.125659 4.072034 5.633697 8.125383 38 H 8.104784 10.336352 5.833603 3.491000 9.146959 39 H 6.620260 8.677884 4.888208 3.492308 7.481737 40 H 5.115935 7.206772 2.520817 5.645303 6.207772 41 H 4.181378 4.545563 4.920042 10.691870 4.576069 42 H 7.112482 6.226179 8.275212 14.906221 7.111670 43 H 6.703880 6.076766 7.445128 14.691531 6.962913 44 H 3.259708 3.955396 4.079933 10.964991 4.116298 45 H 2.521044 4.186136 2.760490 9.208787 3.749575 46 H 5.635028 6.959959 2.985501 9.629242 6.663195 47 H 6.634274 7.914944 3.468628 10.540143 7.738839 48 H 6.076770 6.932285 4.175762 11.318398 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965568 2.518982 1.503247 2.479215 17 C 7.207034 4.782697 4.811567 3.912246 4.669241 18 C 6.669696 4.379741 4.263791 3.667442 4.342919 19 C 10.375048 8.959010 8.918544 8.913519 9.256432 20 C 7.386586 5.359562 5.275882 4.929713 5.473907 21 C 8.379764 6.405364 6.522722 6.142182 6.763159 22 C 9.259311 7.483810 7.588285 7.339738 7.878724 23 C 9.257270 7.670900 7.619829 7.537241 7.927626 24 C 8.368472 6.824731 6.587692 6.593359 6.867904 25 C 7.390787 5.626467 5.332560 5.231808 5.558169 26 C 3.299843 2.514513 1.523586 2.534754 2.994815 27 C 3.724553 3.582690 2.532715 3.619721 3.661286 28 C 4.385770 4.722856 3.806967 4.766733 4.653831 29 C 4.687433 5.082012 4.350900 5.121835 5.092992 30 C 4.351269 4.392920 3.848365 4.420314 4.634084 31 C 3.660247 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211505 6.628395 7.627680 33 H 1.081162 2.855834 3.585859 4.860543 5.904541 34 H 4.398166 2.662017 1.921867 2.469772 3.061719 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125485 5.740513 5.870851 4.948534 5.668839 37 H 8.625434 6.561860 6.816756 6.309106 7.040282 38 H 10.098940 8.346806 8.551132 8.270989 8.856984 39 H 8.615706 7.279912 6.927897 7.069102 7.210622 40 H 6.837797 5.136438 4.613951 4.607234 4.787273 41 H 4.019441 3.824102 2.724671 3.859931 3.813250 42 H 5.519606 6.130019 5.434767 6.172652 6.057066 43 H 4.996351 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176343 2.732619 4.175844 46 H 6.069167 4.220269 2.783099 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170117 1.092910 48 H 5.863054 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267217 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158089 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280738 6.755625 27 C 4.868213 7.229870 6.544557 10.511700 7.359633 28 C 6.122551 8.522672 7.897233 11.845925 8.739210 29 C 6.573674 8.983932 8.545518 12.897394 9.538583 30 C 5.869204 8.214726 7.958901 12.719310 9.088071 31 C 4.527934 6.853057 6.606900 11.479757 7.760381 32 H 6.768702 7.947574 7.061826 8.905555 7.158328 33 H 5.721196 7.616150 7.214116 11.288150 8.079306 34 H 2.422901 4.170343 3.155135 7.093129 3.768219 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881622 4.632053 2.674491 3.407310 40 H 3.779867 4.033609 2.685885 4.591029 2.151809 41 H 4.884954 7.125618 6.264539 9.746003 6.892771 42 H 7.638022 10.050823 9.622082 13.914803 10.608963 43 H 6.515102 8.776847 8.662129 13.614709 9.866077 44 H 3.376579 5.133019 5.001293 9.872366 6.121694 45 H 2.554309 3.921057 3.532125 8.118770 4.475663 46 H 2.763849 4.791630 4.182426 8.565468 5.078070 47 H 2.689320 4.480377 4.393035 9.430287 5.579062 48 H 3.434345 5.703684 5.399192 10.233748 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029845 9.069990 9.021704 7.912356 6.702394 27 C 8.693030 9.599566 9.351459 8.128495 7.044658 28 C 10.075788 10.982458 10.709933 9.465132 8.405904 29 C 10.838898 11.845218 11.698924 10.508768 9.368186 30 C 10.323006 11.429358 11.445987 10.350501 9.120793 31 C 8.969683 10.099954 10.178106 9.135055 7.873466 32 H 7.941605 8.390483 8.112800 7.341085 6.832630 33 H 9.098827 10.063512 10.119933 9.215104 8.157225 34 H 5.100701 5.995088 5.839870 4.722001 3.527769 35 H 6.800800 8.069977 8.397398 7.540826 6.166305 36 H 2.928280 4.248911 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243787 9.035668 8.656316 7.381283 6.398774 42 H 11.916179 12.911444 12.736225 11.525488 10.406911 43 H 11.054670 12.213224 12.312800 11.263156 10.000807 44 H 7.088507 8.245596 8.554956 7.776873 6.541033 45 H 5.419295 6.517933 6.812213 6.091261 4.901679 46 H 6.433152 7.420166 7.299488 6.144457 4.914601 47 H 6.774082 7.930466 8.086531 7.124208 5.812738 48 H 7.825950 8.928226 8.927639 7.816061 6.534593 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616413 5.599616 6.417003 7.180003 7.193850 33 H 3.148717 3.672851 4.081460 4.071343 3.593902 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294805 8.306130 9.593838 10.024558 9.210674 37 H 8.335373 9.139806 10.509612 11.159116 10.518765 38 H 10.049409 10.624559 12.009668 12.843056 12.381088 39 H 8.133793 8.164811 9.447029 10.583119 10.566924 40 H 5.881158 6.106801 7.445573 8.456909 8.301533 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459967 4.486534 5.711443 6.135411 5.431570 46 H 3.321366 3.651433 4.732407 5.437928 5.220942 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187476 3.923730 4.232047 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461389 0.000000 33 H 3.094390 4.161930 0.000000 34 H 4.431121 5.027105 4.973615 0.000000 35 H 2.829544 7.117575 4.765973 3.474297 0.000000 36 H 7.850982 8.752871 8.539060 5.212962 5.205185 37 H 9.142003 8.404804 9.278345 5.630755 6.814905 38 H 11.035611 9.150790 10.906220 7.019725 8.938901 39 H 9.429002 7.387210 9.488360 5.010024 8.078559 40 H 7.113638 6.460505 7.566537 2.739820 5.624306 41 H 3.368901 5.262047 4.237068 3.170741 4.520414 42 H 3.389606 7.959816 4.838313 6.929723 6.060564 43 H 2.135761 7.983203 4.096217 6.552580 4.572748 44 H 2.806688 5.154059 2.676416 3.641912 2.556704 45 H 4.104506 4.599347 3.786179 2.555166 3.024889 46 H 4.246020 7.406211 6.245697 2.639173 3.062187 47 H 4.424281 8.587438 6.821975 3.870537 2.512196 48 H 3.062407 7.870327 5.725514 3.736733 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305424 0.000000 38 H 4.707904 2.456626 0.000000 39 H 6.301679 4.959124 4.305556 0.000000 40 H 4.763511 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801419 10.082430 7.315668 5.415779 42 H 11.087560 12.242241 13.914589 11.558311 9.475472 43 H 9.723634 11.167248 13.133732 11.531787 9.223269 44 H 6.023665 7.103567 9.054919 8.290266 6.096530 45 H 4.826181 5.525969 7.338614 6.660592 4.587199 46 H 5.803035 6.868184 8.444833 6.372285 4.036953 47 H 5.371085 6.958208 8.858610 7.544197 5.157712 48 H 6.700420 8.105697 9.917320 8.081535 5.697120 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562572 7.194422 6.082958 1.772368 0.000000 46 H 3.490509 6.393069 6.056207 4.762102 4.404145 47 H 4.891495 6.870120 5.981904 4.903613 4.822736 48 H 3.550662 5.128922 4.541798 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561896475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000034 0.000003 -0.000008 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2964. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2267 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2964. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3110 1481. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 0.000000665 0.000000216 2 9 0.000000355 0.000001077 0.000000648 3 9 -0.000000320 0.000000461 -0.000000076 4 8 -0.000000096 -0.000000021 -0.000000024 5 7 0.000000673 -0.000000054 0.000000454 6 7 0.000000692 -0.000000588 0.000000203 7 7 0.000000999 -0.000000504 0.000000568 8 7 -0.000000160 0.000000027 -0.000000159 9 7 -0.000000445 -0.000002072 -0.000001128 10 6 0.000000901 -0.000000637 0.000000361 11 6 0.000000775 -0.000000109 0.000000406 12 6 0.000000400 0.000000211 0.000000414 13 6 -0.000000046 0.000000346 0.000000076 14 6 -0.000000162 0.000000675 0.000000146 15 6 -0.000000578 0.000000800 -0.000000073 16 6 -0.000000188 0.000000321 0.000000135 17 6 -0.000000063 0.000000177 0.000000003 18 6 -0.000000075 -0.000000109 -0.000000195 19 6 -0.000000416 -0.000001702 -0.000000984 20 6 -0.000000176 -0.000000535 -0.000000381 21 6 -0.000000070 -0.000000721 -0.000000337 22 6 -0.000000180 -0.000001120 -0.000000539 23 6 -0.000000315 -0.000001338 -0.000000800 24 6 -0.000000444 -0.000001142 -0.000000735 25 6 -0.000000425 -0.000000726 -0.000000579 26 6 0.000000021 0.000000576 0.000000197 27 6 -0.000000224 0.000000421 0.000000114 28 6 -0.000000169 0.000000591 0.000000135 29 6 -0.000000056 0.000000986 0.000000344 30 6 0.000000097 0.000001130 0.000000580 31 6 0.000000197 0.000000882 0.000000515 32 1 0.000000907 -0.000001061 0.000000228 33 1 0.000000873 0.000000222 0.000000695 34 1 -0.000000109 -0.000000132 -0.000000183 35 1 -0.000000020 0.000000875 0.000000347 36 1 -0.000000062 0.000000171 0.000000105 37 1 0.000000049 -0.000000571 -0.000000171 38 1 -0.000000058 -0.000001261 -0.000000530 39 1 -0.000000589 -0.000001299 -0.000000947 40 1 -0.000000471 -0.000000591 -0.000000558 41 1 -0.000000274 0.000000135 -0.000000146 42 1 -0.000000068 0.000001143 0.000000383 43 1 0.000000237 0.000001422 0.000000721 44 1 0.000000623 0.000000441 0.000000611 45 1 0.000000490 -0.000000006 0.000000335 46 1 -0.000000724 0.000000547 -0.000000282 47 1 -0.000000695 0.000001008 -0.000000097 48 1 -0.000000598 0.000000988 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000026 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= 1.32D-11 DEPred=-1.64D-11 R=-8.04D-01 Trust test=-8.04D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.25532251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 -0.00000 0.00000 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-0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 -0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.874557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976749 6.695599 2 9 0 -1.994332 10.815301 2.800161 3 9 0 2.387430 9.359496 -0.035676 4 8 0 1.081006 8.426309 4.480074 5 7 0 1.111724 11.204391 5.090343 6 7 0 2.122924 10.931871 5.939927 7 7 0 2.690451 12.624071 4.552352 8 7 0 -0.489789 7.380852 6.490493 9 7 0 3.765624 4.212193 11.970148 10 6 0 3.042704 11.807989 5.577976 11 6 0 1.467078 12.210268 4.272043 12 6 0 -0.110323 10.433977 5.116346 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352950 8.342996 4.379187 15 6 0 -1.366355 7.119123 3.456260 16 6 0 -1.476126 7.894301 5.808611 17 6 0 -2.183974 7.277371 8.050632 18 6 0 -0.864730 7.031734 7.769227 19 6 0 2.980445 4.692242 11.259922 20 6 0 0.122832 6.437035 8.679357 21 6 0 -0.115423 6.360067 10.059236 22 6 0 0.815442 5.786393 10.908632 23 6 0 2.015158 5.281930 10.387160 24 6 0 2.268669 5.359996 9.011460 25 6 0 1.328011 5.933034 8.170799 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300299 9.719486 0.666063 29 6 0 0.336647 10.505357 0.054532 30 6 0 -0.781842 10.868902 0.796897 31 6 0 -0.894627 10.438575 2.108513 32 1 0 4.000352 11.863015 6.078378 33 1 0 0.811864 12.606935 3.508983 34 1 0 0.897432 7.979331 5.329612 35 1 0 -2.211485 8.977557 4.142632 36 1 0 -2.733966 7.070046 8.957438 37 1 0 -1.029320 6.766678 10.479628 38 1 0 0.623700 5.733826 11.974870 39 1 0 3.197034 4.969370 8.608660 40 1 0 1.518848 5.987148 7.104865 41 1 0 1.958416 8.674984 2.423760 42 1 0 0.460284 10.822966 -0.974649 43 1 0 -1.568519 11.481842 0.371003 44 1 0 -0.941629 11.084355 4.839493 45 1 0 -0.251108 10.109710 6.148896 46 1 0 -0.485594 6.498870 3.638247 47 1 0 -2.260930 6.517508 3.635834 48 1 0 -1.365844 7.427490 2.407927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441519 3.878648 5.595278 2.844488 0.000000 6 N 5.931753 5.179142 6.184671 3.081332 1.348549 7 N 7.626900 5.318742 5.639085 4.496304 2.190275 8 N 2.553697 5.260954 7.401642 2.757201 4.375467 9 N 9.342771 12.683328 13.135219 9.003730 10.161975 10 C 7.212073 5.837244 6.159350 4.060715 2.081057 11 C 6.590539 4.011699 5.246941 3.809288 1.344500 12 C 4.083914 3.009920 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712535 3.806121 5.594979 2.957449 5.049804 16 C 1.734592 4.225109 7.157482 2.930352 4.262578 17 C 1.713029 6.334063 9.519525 4.972830 5.920001 18 C 2.540625 6.346889 8.769922 4.068077 5.337963 19 C 8.183119 11.567533 12.236236 7.969784 9.163182 20 C 3.979654 7.629976 9.466836 4.744394 6.048686 21 C 4.695207 8.722017 10.824421 6.068594 7.047216 22 C 6.069208 9.946459 11.619642 6.954569 7.955813 23 C 6.759193 10.210620 11.198243 6.756731 7.996749 24 C 6.292591 9.301278 9.892460 5.598774 7.132365 25 C 4.977817 7.982371 8.955962 4.460816 6.109271 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418413 3.621645 2.346607 2.648171 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670627 29 C 7.835510 3.614969 2.350925 4.945901 5.142839 30 C 6.922661 2.342237 3.607737 4.796067 4.704448 31 C 5.602350 1.352646 4.066185 3.684650 3.674674 32 H 7.999576 6.912355 6.800793 4.784151 3.123167 33 H 6.771564 3.403985 5.058940 4.300359 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241015 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244726 10.599357 6.036575 6.843724 37 H 4.419059 8.734805 11.356430 6.572860 7.302174 38 H 6.765841 10.809754 12.669233 7.976877 8.806927 39 H 7.118193 9.739808 9.728988 5.785604 7.456712 40 H 4.922037 7.360976 7.944463 3.609811 5.607465 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111791 43 H 7.364439 2.554682 4.507690 5.765478 5.434414 44 H 4.146609 2.310725 6.150206 3.359381 2.072098 45 H 3.494412 3.840666 6.765621 2.719068 2.043568 46 H 4.204345 4.648683 5.471303 2.622581 5.177059 47 H 3.462161 4.386393 6.569941 3.940152 5.954600 48 H 4.608853 3.467868 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442874 6.431303 0.000000 9 N 9.176934 11.266738 7.627291 0.000000 10 C 1.320828 1.357194 5.736788 9.953823 0.000000 11 C 2.201424 1.321532 5.663400 11.336373 2.085638 12 C 2.431783 3.599852 3.369547 10.035346 3.470243 13 C 3.293510 4.409254 2.965304 10.001553 4.286435 14 C 4.606504 5.891238 2.475556 10.044204 5.724076 15 C 5.734171 6.925572 3.169138 10.357303 6.776942 16 C 4.711394 6.427229 1.304397 8.888105 5.982472 17 C 6.029910 8.036491 2.305430 7.756008 7.345658 18 C 5.242469 7.366263 1.377543 6.858406 6.548453 19 C 8.244432 10.391800 6.482176 1.162487 9.106165 20 C 5.631021 7.867925 2.461142 5.389728 6.855024 21 C 6.548305 8.799798 3.730694 4.829853 7.728862 22 C 7.271416 9.522174 4.875027 3.508347 8.344831 23 C 7.191059 9.402555 5.085691 2.591201 8.171508 24 C 6.364067 8.533952 4.248321 3.508869 7.346057 25 C 5.531460 7.727832 2.867753 4.830974 6.646653 26 C 4.017569 4.363368 4.421439 11.335007 4.647098 27 C 4.389684 4.473323 5.177428 11.500558 4.769590 28 C 5.473593 5.047017 6.526683 12.813682 5.614687 29 C 6.165271 5.500885 7.201883 13.904809 6.287132 30 C 5.906978 5.407484 6.683474 13.777981 6.194171 31 C 4.901906 4.858141 5.358667 12.559364 5.423564 32 H 2.100222 2.150303 6.357750 9.659354 1.081906 33 H 3.230202 2.148954 6.155943 12.279565 3.145742 34 H 3.254506 5.039113 1.905309 8.155647 4.395736 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899887 8.926157 3.349440 7.712874 8.199925 37 H 6.920575 9.125697 4.072039 5.633696 8.125416 38 H 8.104807 10.336378 5.833606 3.491000 9.146983 39 H 6.620217 8.677829 4.888205 3.492308 7.481683 40 H 5.115884 7.206714 2.520811 5.645303 6.207714 41 H 4.181391 4.545555 4.920041 10.691868 4.576077 42 H 7.112495 6.226184 8.275211 14.906219 7.111684 43 H 6.703889 6.076775 7.445128 14.691530 6.962924 44 H 3.259706 3.955398 4.079938 10.964994 4.116298 45 H 2.521040 4.186136 2.760493 9.208790 3.749573 46 H 5.635033 6.959953 2.985501 9.629244 6.663196 47 H 6.634276 7.914941 3.468628 10.540144 7.738839 48 H 6.076776 6.932283 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207037 4.782701 4.811568 3.912245 4.669239 18 C 6.669696 4.379745 4.263792 3.667443 4.342919 19 C 10.375040 8.959011 8.918544 8.913519 9.256433 20 C 7.386584 5.359566 5.275883 4.929713 5.473907 21 C 8.379783 6.405383 6.522732 6.142185 6.763156 22 C 9.259326 7.483826 7.588294 7.339740 7.878721 23 C 9.257263 7.670902 7.619829 7.537242 7.927627 24 C 8.368444 6.824719 6.587683 6.593357 6.867908 25 C 7.390758 5.626453 5.332550 5.231806 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582690 2.532715 3.619720 3.661285 28 C 4.385761 4.722856 3.806966 4.766733 4.653829 29 C 4.687429 5.082012 4.350900 5.121834 5.092991 30 C 4.351269 4.392920 3.848364 4.420314 4.634082 31 C 3.660247 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855834 3.585850 4.860540 5.904532 34 H 4.398156 2.662018 1.921868 2.469773 3.061720 35 H 4.898876 2.735719 2.167480 1.093485 2.153864 36 H 8.125489 5.740516 5.870851 4.948534 5.668838 37 H 8.625473 6.561892 6.816774 6.309112 7.040277 38 H 10.098967 8.346829 8.551145 8.270993 8.856979 39 H 8.615660 7.279889 6.927882 7.069098 7.210629 40 H 6.837747 5.136408 4.613930 4.607229 4.787283 41 H 4.019427 3.824103 2.724671 3.859930 3.813248 42 H 5.519603 6.130019 5.434766 6.172652 6.057064 43 H 4.996355 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810004 4.220994 45 H 3.299558 1.091388 2.176343 2.732618 4.175844 46 H 6.069159 4.220270 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511145 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403144 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280738 6.755625 27 C 4.868212 7.229870 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845924 8.739209 29 C 6.573673 8.983932 8.545518 12.897393 9.538583 30 C 5.869204 8.214727 7.958902 12.719309 9.088072 31 C 4.527935 6.853058 6.606901 11.479757 7.760382 32 H 6.768698 7.947566 7.061817 8.905537 7.158317 33 H 5.721198 7.616159 7.214119 11.288143 8.079306 34 H 2.422901 4.170343 3.155135 7.093129 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603777 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125617 6.264538 9.746001 6.892770 42 H 7.638022 10.050823 9.622082 13.914802 10.608962 43 H 6.515103 8.776848 8.662130 13.614709 9.866078 44 H 3.376584 5.133027 5.001299 9.872370 6.121700 45 H 2.554309 3.921060 3.532130 8.118773 4.475667 46 H 2.763849 4.791628 4.182425 8.565469 5.078070 47 H 2.689319 4.480375 4.393033 9.430288 5.579061 48 H 3.434345 5.703682 5.399192 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789257 2.410054 1.385612 0.000000 26 C 8.029854 9.069998 9.021703 7.912348 6.702385 27 C 8.693038 9.599572 9.351457 8.128485 7.044647 28 C 10.075795 10.982464 10.709932 9.465122 8.405893 29 C 10.838907 11.845225 11.698923 10.508759 9.368177 30 C 10.323015 11.429366 11.445987 10.350493 9.120785 31 C 8.969692 10.099962 10.178106 9.135047 7.873458 32 H 7.941616 8.390490 8.112784 7.341045 6.832591 33 H 9.098848 10.063529 10.119928 9.215078 8.157199 34 H 5.100709 5.995095 5.839870 4.721993 3.527758 35 H 6.800804 8.069980 8.397398 7.540823 6.166302 36 H 2.928275 4.248908 5.272157 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243794 9.035674 8.656314 7.381273 6.398762 42 H 11.916187 12.911451 12.736224 11.525479 10.406902 43 H 11.054679 12.213232 12.312800 11.263148 10.000799 44 H 7.088528 8.245614 8.554960 7.776864 6.541023 45 H 5.419317 6.517951 6.812217 6.091250 4.901666 46 H 6.433148 7.420163 7.299489 6.144463 4.914608 47 H 6.774074 7.930459 8.086531 7.124216 5.812746 48 H 7.825948 8.928224 8.927640 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616423 5.599630 6.417021 7.180020 7.193864 33 H 3.148703 3.672827 4.081436 4.071325 3.593893 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294805 8.306129 9.593837 10.024558 9.210674 37 H 8.335390 9.139821 10.509626 11.159131 10.518782 38 H 10.049421 10.624570 12.009679 12.843067 12.381100 39 H 8.133777 8.164793 9.447012 10.583103 10.566909 40 H 5.881139 6.106780 7.445554 8.456891 8.301515 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321365 3.651430 4.732405 5.437925 5.220940 47 H 4.003988 4.723033 5.635117 5.956179 5.402027 48 H 2.662833 3.187475 3.923729 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461399 0.000000 33 H 3.094384 4.161931 0.000000 34 H 4.431121 5.027103 4.973603 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850982 8.752860 8.539069 5.212962 5.205184 37 H 9.142021 8.404834 9.278386 5.630770 6.814912 38 H 11.035624 9.150811 10.906250 7.019735 8.938905 39 H 9.428987 7.387150 9.488316 5.010009 8.078555 40 H 7.113621 6.460444 7.566490 2.739795 5.624300 41 H 3.368901 5.262060 4.237043 3.170741 4.520414 42 H 3.389606 7.959835 4.838296 6.929723 6.060565 43 H 2.135761 7.983216 4.096214 6.552580 4.572749 44 H 2.806687 5.154058 2.676423 3.641914 2.556706 45 H 4.104505 4.599344 3.786183 2.555168 3.024887 46 H 4.246018 7.406214 6.245683 2.639174 3.062187 47 H 4.424280 8.587439 6.821970 3.870537 2.512196 48 H 3.062405 7.870333 5.725503 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305410 0.000000 38 H 4.707898 2.456625 0.000000 39 H 6.301686 4.959123 4.305556 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801432 10.082440 7.315650 5.415757 42 H 11.087560 12.242257 13.914600 11.558295 9.475454 43 H 9.723635 11.167265 13.133745 11.531773 9.223253 44 H 6.023672 7.103601 9.054945 8.290247 6.096505 45 H 4.826183 5.526004 7.338639 6.660572 4.587171 46 H 5.803035 6.868177 8.444828 6.372294 4.036966 47 H 5.371083 6.958195 8.858599 7.544210 5.157731 48 H 6.700419 8.105694 9.917317 8.081540 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490507 6.393066 6.056205 4.762104 4.404146 47 H 4.891493 6.870118 5.981903 4.903615 4.822735 48 H 3.550661 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563501400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000019 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2737. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1614 1396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2204 1154. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000007 0.000000611 0.000000252 2 9 0.000000296 0.000001086 0.000000660 3 9 -0.000000373 0.000000470 -0.000000045 4 8 -0.000000137 -0.000000020 -0.000000124 5 7 0.000000681 -0.000000188 0.000000399 6 7 0.000000639 -0.000000549 0.000000271 7 7 0.000000956 -0.000000421 0.000000488 8 7 -0.000000172 0.000000011 -0.000000089 9 7 -0.000000486 -0.000002040 -0.000001171 10 6 0.000000844 -0.000000743 0.000000265 11 6 0.000000844 -0.000000037 0.000000613 12 6 0.000000484 0.000000161 0.000000387 13 6 0.000000088 0.000000319 0.000000206 14 6 -0.000000150 0.000000604 0.000000131 15 6 -0.000000561 0.000000795 -0.000000092 16 6 -0.000000126 0.000000470 0.000000044 17 6 -0.000000020 0.000000185 0.000000028 18 6 -0.000000207 -0.000000116 -0.000000082 19 6 -0.000000176 -0.000001879 -0.000000765 20 6 -0.000000213 -0.000000528 -0.000000338 21 6 -0.000000101 -0.000000694 -0.000000425 22 6 -0.000000260 -0.000001036 -0.000000494 23 6 -0.000000421 -0.000001273 -0.000000815 24 6 -0.000000444 -0.000001141 -0.000000943 25 6 -0.000000439 -0.000000738 -0.000000566 26 6 0.000000003 0.000000555 0.000000251 27 6 -0.000000118 0.000000403 0.000000006 28 6 -0.000000182 0.000000633 0.000000099 29 6 -0.000000042 0.000000973 0.000000377 30 6 0.000000150 0.000001132 0.000000503 31 6 0.000000126 0.000000955 0.000000449 32 1 0.000000932 -0.000001064 0.000000222 33 1 0.000000849 0.000000238 0.000000701 34 1 -0.000000191 -0.000000103 -0.000000148 35 1 -0.000000020 0.000000909 0.000000343 36 1 0.000000009 0.000000155 0.000000028 37 1 0.000000089 -0.000000540 -0.000000176 38 1 -0.000000023 -0.000001246 -0.000000507 39 1 -0.000000580 -0.000001348 -0.000000925 40 1 -0.000000496 -0.000000632 -0.000000576 41 1 -0.000000273 0.000000128 -0.000000133 42 1 -0.000000067 0.000001128 0.000000415 43 1 0.000000243 0.000001409 0.000000738 44 1 0.000000590 0.000000441 0.000000583 45 1 0.000000476 0.000000032 0.000000358 46 1 -0.000000706 0.000000540 -0.000000282 47 1 -0.000000712 0.000001001 -0.000000094 48 1 -0.000000597 0.000000994 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000039 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= 5.46D-12 DEPred=-5.87D-12 R=-9.29D-01 Trust test=-9.29D-01 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-3.20803513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07520 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 -0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00242 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D11 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3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.484834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976746 6.695595 2 9 0 -1.994332 10.815295 2.800160 3 9 0 2.387441 9.359512 -0.035670 4 8 0 1.081009 8.426306 4.480074 5 7 0 1.111715 11.204393 5.090345 6 7 0 2.122926 10.931870 5.939915 7 7 0 2.690425 12.624096 4.552359 8 7 0 -0.489787 7.380845 6.490489 9 7 0 3.765618 4.212184 11.970150 10 6 0 3.042695 11.808001 5.577967 11 6 0 1.467052 12.210286 4.272056 12 6 0 -0.110325 10.433971 5.116349 13 6 0 -0.055211 9.193688 4.184461 14 6 0 -1.352946 8.342988 4.379183 15 6 0 -1.366344 7.119115 3.456256 16 6 0 -1.476124 7.894294 5.808607 17 6 0 -2.183972 7.277371 8.050630 18 6 0 -0.864728 7.031731 7.769224 19 6 0 2.980440 4.692234 11.259923 20 6 0 0.122833 6.437033 8.679355 21 6 0 -0.115402 6.360112 10.059240 22 6 0 0.815462 5.786437 10.908638 23 6 0 2.015155 5.281925 10.387160 24 6 0 2.268645 5.359944 9.011453 25 6 0 1.327989 5.932984 8.170792 26 6 0 0.069229 9.646552 2.735067 27 6 0 1.185630 9.289131 1.978594 28 6 0 1.300307 9.719496 0.666068 29 6 0 0.336654 10.505366 0.054536 30 6 0 -0.781838 10.868904 0.796899 31 6 0 -0.894625 10.438574 2.108514 32 1 0 4.000347 11.863027 6.078360 33 1 0 0.811826 12.606959 3.509010 34 1 0 0.897435 7.979327 5.329611 35 1 0 -2.211482 8.977547 4.142626 36 1 0 -2.733963 7.070046 8.957436 37 1 0 -1.029279 6.766765 10.479636 38 1 0 0.623737 5.733909 11.974882 39 1 0 3.196992 4.969279 8.608649 40 1 0 1.518809 5.987063 7.104853 41 1 0 1.958425 8.674992 2.423763 42 1 0 0.460293 10.822977 -0.974644 43 1 0 -1.568516 11.481843 0.371005 44 1 0 -0.941636 11.084344 4.839498 45 1 0 -0.251107 10.109700 6.148898 46 1 0 -0.485584 6.498865 3.638245 47 1 0 -2.260919 6.517499 3.635826 48 1 0 -1.365831 7.427483 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441513 3.878643 5.595275 2.844493 0.000000 6 N 5.931754 5.179137 6.184650 3.081327 1.348549 7 N 7.626892 5.318732 5.639089 4.496318 2.190276 8 N 2.553697 5.260953 7.401643 2.757201 4.375470 9 N 9.342770 12.683328 13.135223 9.003732 10.161983 10 C 7.212073 5.837235 6.159332 4.060719 2.081057 11 C 6.590528 4.011691 5.246955 3.809305 1.344500 12 C 4.083905 3.009921 5.825513 2.419678 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712540 3.806123 5.594983 2.957447 5.049804 16 C 1.734592 4.225108 7.157484 2.930352 4.262578 17 C 1.713029 6.334058 9.519526 4.972828 5.919995 18 C 2.540625 6.346885 8.769923 4.068076 5.337961 19 C 8.183118 11.567532 12.236239 7.969785 9.163189 20 C 3.979654 7.629973 9.466837 4.744394 6.048686 21 C 4.695208 8.721999 10.824410 6.068579 7.047183 22 C 6.069209 9.946444 11.619633 6.954556 7.955787 23 C 6.759192 10.210619 11.198246 6.756732 7.996754 24 C 6.292588 9.301290 9.892477 5.598791 7.132403 25 C 4.977814 7.982384 8.955979 4.460835 6.109311 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654680 28 C 7.588212 4.075509 1.343088 4.033246 4.670623 29 C 7.835508 3.614969 2.350925 4.945901 5.142833 30 C 6.922659 2.342237 3.607737 4.796067 4.704442 31 C 5.602347 1.352646 4.066184 3.684650 3.674670 32 H 7.999579 6.912346 6.800766 4.784152 3.123166 33 H 6.771546 3.403976 5.058975 4.300382 2.134888 34 H 4.096396 4.775264 5.736835 0.977345 3.241021 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244721 10.599358 6.036574 6.843717 37 H 4.419061 8.734773 11.356407 6.572833 7.302113 38 H 6.765843 10.809731 12.669215 7.976857 8.806882 39 H 7.118189 9.739830 9.729018 5.785633 7.456775 40 H 4.922032 7.361003 7.944496 3.609853 5.607540 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869205 4.502709 2.595631 5.990264 6.111786 43 H 7.364435 2.554682 4.507690 5.765478 5.434408 44 H 4.146594 2.310726 6.150209 3.359381 2.072097 45 H 3.494405 3.840670 6.765619 2.719066 2.043569 46 H 4.204349 4.648685 5.471310 2.622579 5.177061 47 H 3.462169 4.386394 6.569945 3.940150 5.954601 48 H 4.608857 3.467871 4.877595 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431312 0.000000 9 N 9.176947 11.266762 7.627291 0.000000 10 C 1.320828 1.357194 5.736797 9.953846 0.000000 11 C 2.201424 1.321532 5.663406 11.336388 2.085638 12 C 2.431784 3.599852 3.369544 10.035345 3.470243 13 C 3.293505 4.409258 2.965303 10.001553 4.286433 14 C 4.606504 5.891241 2.475556 10.044203 5.724077 15 C 5.734167 6.925578 3.169137 10.357301 6.776941 16 C 4.711398 6.427232 1.304397 8.888105 5.982476 17 C 6.029913 8.036486 2.305430 7.756006 7.345660 18 C 5.242474 7.366266 1.377543 6.858406 6.548459 19 C 8.244445 10.391821 6.482176 1.162487 9.106186 20 C 5.631027 7.867933 2.461142 5.389728 6.855034 21 C 6.548276 8.799766 3.730690 4.829853 7.728834 22 C 7.271392 9.522149 4.875023 3.508347 8.344809 23 C 7.191070 9.402572 5.085690 2.591201 8.171526 24 C 6.364114 8.534010 4.248324 3.508870 7.346116 25 C 5.531510 7.727888 2.867757 4.830974 6.646712 26 C 4.017557 4.363368 4.421440 11.335008 4.647089 27 C 4.389667 4.473328 5.177429 11.500561 4.769578 28 C 5.473574 5.047018 6.526685 12.813685 5.614670 29 C 6.165254 5.500879 7.201883 13.904811 6.287114 30 C 5.906964 5.407475 6.683473 13.777983 6.194155 31 C 4.901896 4.858134 5.358666 12.559365 5.423552 32 H 2.100222 2.150303 6.357761 9.659383 1.081906 33 H 3.230202 2.148954 6.155948 12.279578 3.145742 34 H 3.254506 5.039128 1.905310 8.155648 4.395744 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899891 8.926150 3.349440 7.712870 8.199927 37 H 6.920517 9.125630 4.072031 5.633698 8.125354 38 H 8.104764 10.336330 5.833601 3.491000 9.146938 39 H 6.620291 8.677921 4.888210 3.492308 7.481775 40 H 5.115971 7.206810 2.520820 5.645304 6.207812 41 H 4.181374 4.545566 4.920043 10.691871 4.576067 42 H 7.112477 6.226177 8.275212 14.906222 7.111665 43 H 6.703877 6.076762 7.445127 14.691531 6.962908 44 H 3.259709 3.955395 4.079932 10.964990 4.116297 45 H 2.521045 4.186136 2.760489 9.208786 3.749576 46 H 5.635028 6.959963 2.985499 9.629240 6.663197 47 H 6.634274 7.914945 3.468628 10.540142 7.738840 48 H 6.076768 6.932286 4.175760 11.318397 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380063 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883340 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965566 2.518981 1.503247 2.479215 17 C 7.207028 4.782691 4.811565 3.912246 4.669243 18 C 6.669694 4.379738 4.263790 3.667442 4.342920 19 C 10.375053 8.959010 8.918544 8.913519 9.256431 20 C 7.386586 5.359560 5.275881 4.929713 5.473907 21 C 8.379749 6.405351 6.522715 6.142179 6.763161 22 C 9.259299 7.483799 7.588279 7.339736 7.878725 23 C 9.257273 7.670898 7.619828 7.537241 7.927625 24 C 8.368490 6.824741 6.587698 6.593361 6.867900 25 C 7.390805 5.626477 5.332567 5.231810 5.558165 26 C 3.299845 2.514513 1.523586 2.534755 2.994816 27 C 3.724556 3.582690 2.532715 3.619721 3.661287 28 C 4.385772 4.722856 3.806966 4.766734 4.653833 29 C 4.687434 5.082012 4.350900 5.121835 5.092994 30 C 4.351268 4.392920 3.848365 4.420314 4.634085 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211505 6.628396 7.627681 33 H 1.081162 2.855833 3.585862 4.860544 5.904544 34 H 4.398170 2.662017 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125477 5.740506 5.870848 4.948534 5.668842 37 H 8.625406 6.561837 6.816743 6.309102 7.040286 38 H 10.098919 8.346789 8.551123 8.270986 8.856987 39 H 8.615736 7.279928 6.927907 7.069104 7.210617 40 H 6.837830 5.136459 4.613965 4.607238 4.787266 41 H 4.019446 3.824102 2.724671 3.859931 3.813251 42 H 5.519606 6.130019 5.434767 6.172653 6.057067 43 H 4.996349 5.073721 4.697679 5.095524 5.347246 44 H 2.718734 1.091196 2.188470 2.810000 4.220992 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069171 4.220269 2.783100 2.168432 1.092506 47 H 6.834500 4.706990 3.511145 2.170116 1.092910 48 H 5.863056 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942217 3.762451 2.451143 2.423824 25 C 4.158089 3.762405 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280739 6.755624 27 C 4.868213 7.229869 6.544556 10.511701 7.359633 28 C 6.122551 8.522672 7.897233 11.845926 8.739210 29 C 6.573674 8.983931 8.545517 12.897395 9.538582 30 C 5.869204 8.214725 7.958900 12.719310 9.088071 31 C 4.527934 6.853055 6.606899 11.479757 7.760380 32 H 6.768703 7.947572 7.061827 8.905564 7.158331 33 H 5.721195 7.616143 7.214113 11.288154 8.079305 34 H 2.422901 4.170342 3.155134 7.093130 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825920 2.737536 2.728299 4.581525 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183362 5.881620 4.632053 2.674491 3.407310 40 H 3.779869 4.033606 2.685884 4.591029 2.151809 41 H 4.884954 7.125618 6.264539 9.746004 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608962 43 H 6.515102 8.776845 8.662128 13.614709 9.866076 44 H 3.376576 5.133012 5.001288 9.872365 6.121690 45 H 2.554308 3.921050 3.532121 8.118768 4.475659 46 H 2.763849 4.791632 4.182426 8.565466 5.078070 47 H 2.689321 4.480382 4.393036 9.430286 5.579063 48 H 3.434345 5.703686 5.399192 10.233746 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029838 9.069984 9.021703 7.912362 6.702401 27 C 8.693024 9.599560 9.351459 8.128501 7.044664 28 C 10.075782 10.982453 10.709934 9.465138 8.405910 29 C 10.838892 11.845213 11.698924 10.508774 9.368192 30 C 10.322999 11.429352 11.445987 10.350507 9.120799 31 C 8.969676 10.099948 10.178105 9.135061 7.873472 32 H 7.941591 8.390472 8.112808 7.341112 6.832655 33 H 9.098811 10.063500 10.119935 9.215120 8.157241 34 H 5.100695 5.995084 5.839870 4.722007 3.527777 35 H 6.800798 8.069975 8.397398 7.540827 6.166307 36 H 2.928283 4.248912 5.272153 5.287102 4.290824 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243782 9.035663 8.656317 7.381290 6.398781 42 H 11.916173 12.911439 12.736226 11.525494 10.406917 43 H 11.054663 12.213218 12.312800 11.263161 10.000813 44 H 7.088493 8.245584 8.554953 7.776881 6.541041 45 H 5.419280 6.517920 6.812211 6.091269 4.901689 46 H 6.433154 7.420168 7.299486 6.144452 4.914596 47 H 6.774088 7.930471 8.086530 7.124203 5.812731 48 H 7.825951 8.928226 8.927638 7.816057 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616410 5.599612 6.416997 7.179997 7.193845 33 H 3.148722 3.672858 4.081468 4.071348 3.593904 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294803 8.306129 9.593837 10.024557 9.210672 37 H 8.335361 9.139795 10.509601 11.159104 10.518753 38 H 10.049400 10.624551 12.009660 12.843047 12.381079 39 H 8.133804 8.164822 9.447041 10.583130 10.566935 40 H 5.881172 6.106815 7.445586 8.456921 8.301544 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321368 3.651435 4.732410 5.437931 5.220944 47 H 4.003990 4.723035 5.635120 5.956181 5.402029 48 H 2.662834 3.187477 3.923732 4.232049 3.844454 31 32 33 34 35 31 C 0.000000 32 H 6.461385 0.000000 33 H 3.094392 4.161930 0.000000 34 H 4.431121 5.027109 4.973620 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850980 8.752867 8.539051 5.212961 5.205185 37 H 9.141990 8.404775 9.278317 5.630745 6.814900 38 H 11.035602 9.150768 10.906200 7.019718 8.938898 39 H 9.429012 7.387253 9.488388 5.010035 8.078563 40 H 7.113650 6.460548 7.566567 2.739837 5.624310 41 H 3.368901 5.262043 4.237076 3.170741 4.520415 42 H 3.389606 7.959809 4.838318 6.929723 6.060564 43 H 2.135761 7.983198 4.096216 6.552580 4.572748 44 H 2.806689 5.154059 2.676413 3.641912 2.556703 45 H 4.104507 4.599348 3.786178 2.555165 3.024891 46 H 4.246021 7.406212 6.245702 2.639172 3.062187 47 H 4.424282 8.587439 6.821977 3.870536 2.512196 48 H 3.062409 7.870326 5.725518 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305432 0.000000 38 H 4.707907 2.456627 0.000000 39 H 6.301674 4.959124 4.305557 0.000000 40 H 4.763506 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801408 10.082422 7.315680 5.415794 42 H 11.087559 12.242230 13.914580 11.558322 9.475484 43 H 9.723632 11.167235 13.133723 11.531797 9.223280 44 H 6.023657 7.103542 9.054902 8.290281 6.096548 45 H 4.826174 5.525943 7.338595 6.660607 4.587220 46 H 5.803038 6.868188 8.444837 6.372277 4.036943 47 H 5.371091 6.958219 8.858618 7.544187 5.157699 48 H 6.700423 8.105700 9.917322 8.081530 5.697114 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986482 4.529726 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490512 6.393072 6.056209 4.762102 4.404145 47 H 4.891496 6.870121 5.981905 4.903612 4.822736 48 H 3.550662 5.128924 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561940230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000031 0.000006 -0.000011 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1836. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1836. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2788 366. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 0.000000641 0.000000237 2 9 0.000000368 0.000001071 0.000000645 3 9 -0.000000326 0.000000453 -0.000000070 4 8 -0.000000094 -0.000000029 -0.000000022 5 7 0.000000638 -0.000000092 0.000000502 6 7 0.000000651 -0.000000572 0.000000148 7 7 0.000001028 -0.000000446 0.000000530 8 7 -0.000000125 0.000000003 -0.000000106 9 7 -0.000000411 -0.000002093 -0.000001099 10 6 0.000000888 -0.000000658 0.000000372 11 6 0.000000778 -0.000000194 0.000000459 12 6 0.000000457 0.000000244 0.000000381 13 6 -0.000000012 0.000000349 0.000000137 14 6 -0.000000167 0.000000625 0.000000140 15 6 -0.000000592 0.000000838 -0.000000066 16 6 -0.000000287 0.000000397 0.000000091 17 6 -0.000000062 0.000000176 0.000000030 18 6 -0.000000105 -0.000000091 -0.000000194 19 6 -0.000000543 -0.000001621 -0.000001102 20 6 -0.000000204 -0.000000524 -0.000000425 21 6 -0.000000066 -0.000000734 -0.000000282 22 6 -0.000000112 -0.000001153 -0.000000545 23 6 -0.000000262 -0.000001368 -0.000000767 24 6 -0.000000438 -0.000001148 -0.000000650 25 6 -0.000000389 -0.000000735 -0.000000565 26 6 0.000000015 0.000000559 0.000000204 27 6 -0.000000182 0.000000404 0.000000088 28 6 -0.000000188 0.000000625 0.000000101 29 6 -0.000000034 0.000000971 0.000000347 30 6 0.000000099 0.000001131 0.000000598 31 6 0.000000122 0.000000925 0.000000480 32 1 0.000000933 -0.000001060 0.000000239 33 1 0.000000870 0.000000236 0.000000680 34 1 -0.000000114 -0.000000136 -0.000000184 35 1 -0.000000009 0.000000891 0.000000343 36 1 -0.000000056 0.000000168 0.000000060 37 1 0.000000043 -0.000000579 -0.000000171 38 1 -0.000000069 -0.000001265 -0.000000554 39 1 -0.000000606 -0.000001283 -0.000000943 40 1 -0.000000463 -0.000000589 -0.000000577 41 1 -0.000000279 0.000000129 -0.000000137 42 1 -0.000000069 0.000001138 0.000000392 43 1 0.000000245 0.000001416 0.000000723 44 1 0.000000596 0.000000436 0.000000626 45 1 0.000000485 0.000000013 0.000000319 46 1 -0.000000702 0.000000539 -0.000000279 47 1 -0.000000693 0.000001004 -0.000000100 48 1 -0.000000596 0.000000984 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000604 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 0.000000037 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= -3.64D-11 DEPred=-1.48D-11 R= 2.45D+00 Trust test= 2.45D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.93341998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 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 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.334496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976748 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387430 9.359497 -0.035676 4 8 0 1.081006 8.426308 4.480074 5 7 0 1.111724 11.204390 5.090344 6 7 0 2.122923 10.931869 5.939927 7 7 0 2.690451 12.624070 4.552354 8 7 0 -0.489790 7.380852 6.490492 9 7 0 3.765626 4.212196 11.970149 10 6 0 3.042704 11.807987 5.577977 11 6 0 1.467078 12.210267 4.272044 12 6 0 -0.110323 10.433976 5.116347 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352950 8.342995 4.379186 15 6 0 -1.366354 7.119122 3.456259 16 6 0 -1.476127 7.894300 5.808610 17 6 0 -2.183975 7.277370 8.050631 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980446 4.692244 11.259922 20 6 0 0.122832 6.437035 8.679356 21 6 0 -0.115422 6.360070 10.059235 22 6 0 0.815444 5.786397 10.908632 23 6 0 2.015158 5.281932 10.387160 24 6 0 2.268668 5.359994 9.011459 25 6 0 1.328010 5.933032 8.170798 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300299 9.719486 0.666063 29 6 0 0.336647 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894627 10.438576 2.108513 32 1 0 4.000352 11.863012 6.078380 33 1 0 0.811864 12.606935 3.508985 34 1 0 0.897432 7.979330 5.329611 35 1 0 -2.211485 8.977557 4.142631 36 1 0 -2.733967 7.070044 8.957437 37 1 0 -1.029317 6.766684 10.479628 38 1 0 0.623703 5.733833 11.974871 39 1 0 3.197032 4.969366 8.608659 40 1 0 1.518846 5.987143 7.104864 41 1 0 1.958416 8.674984 2.423760 42 1 0 0.460284 10.822967 -0.974649 43 1 0 -1.568519 11.481844 0.371004 44 1 0 -0.941629 11.084355 4.839493 45 1 0 -0.251109 10.109708 6.148896 46 1 0 -0.485594 6.498870 3.638246 47 1 0 -2.260930 6.517508 3.635832 48 1 0 -1.365843 7.427490 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441520 3.878648 5.595279 2.844488 0.000000 6 N 5.931753 5.179142 6.184671 3.081331 1.348549 7 N 7.626900 5.318742 5.639086 4.496304 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375466 9 N 9.342771 12.683327 13.135218 9.003729 10.161972 10 C 7.212074 5.837244 6.159350 4.060715 2.081057 11 C 6.590540 4.011699 5.246941 3.809288 1.344500 12 C 4.083914 3.009919 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712535 3.806122 5.594979 2.957449 5.049803 16 C 1.734592 4.225109 7.157482 2.930352 4.262577 17 C 1.713029 6.334063 9.519525 4.972829 5.920001 18 C 2.540625 6.346889 8.769922 4.068077 5.337962 19 C 8.183119 11.567532 12.236235 7.969783 9.163179 20 C 3.979654 7.629976 9.466835 4.744394 6.048684 21 C 4.695207 8.722015 10.824420 6.068593 7.047212 22 C 6.069208 9.946458 11.619641 6.954568 7.955809 23 C 6.759193 10.210619 11.198243 6.756731 7.996747 24 C 6.292590 9.301278 9.892461 5.598774 7.132365 25 C 4.977817 7.982372 8.955962 4.460817 6.109271 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654683 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142839 30 C 6.922662 2.342237 3.607737 4.796067 4.704448 31 C 5.602350 1.352646 4.066185 3.684650 3.674675 32 H 7.999576 6.912355 6.800793 4.784151 3.123167 33 H 6.771565 3.403986 5.058941 4.300359 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241015 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244726 10.599357 6.036575 6.843723 37 H 4.419059 8.734802 11.356428 6.572858 7.302169 38 H 6.765842 10.809752 12.669231 7.976875 8.806921 39 H 7.118192 9.739808 9.728989 5.785605 7.456713 40 H 4.922036 7.360978 7.944465 3.609813 5.607468 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990264 6.111791 43 H 7.364439 2.554682 4.507690 5.765478 5.434414 44 H 4.146609 2.310725 6.150207 3.359381 2.072098 45 H 3.494412 3.840666 6.765621 2.719068 2.043568 46 H 4.204345 4.648683 5.471303 2.622580 5.177058 47 H 3.462161 4.386394 6.569941 3.940152 5.954600 48 H 4.608853 3.467869 4.877592 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442872 6.431302 0.000000 9 N 9.176930 11.266734 7.627291 0.000000 10 C 1.320828 1.357194 5.736786 9.953819 0.000000 11 C 2.201424 1.321532 5.663400 11.336369 2.085638 12 C 2.431783 3.599852 3.369546 10.035344 3.470243 13 C 3.293510 4.409254 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925572 3.169138 10.357304 6.776941 16 C 4.711393 6.427229 1.304398 8.888105 5.982471 17 C 6.029909 8.036490 2.305430 7.756008 7.345657 18 C 5.242468 7.366262 1.377543 6.858406 6.548451 19 C 8.244429 10.391796 6.482176 1.162487 9.106161 20 C 5.631018 7.867923 2.461142 5.389728 6.855022 21 C 6.548300 8.799794 3.730694 4.829853 7.728857 22 C 7.271411 9.522169 4.875026 3.508347 8.344826 23 C 7.191056 9.402552 5.085691 2.591201 8.171505 24 C 6.364067 8.533951 4.248321 3.508870 7.346057 25 C 5.531460 7.727832 2.867753 4.830974 6.646653 26 C 4.017569 4.363368 4.421439 11.335006 4.647099 27 C 4.389684 4.473324 5.177428 11.500558 4.769591 28 C 5.473594 5.047018 6.526683 12.813681 5.614687 29 C 6.165271 5.500885 7.201883 13.904808 6.287132 30 C 5.906978 5.407484 6.683473 13.777981 6.194171 31 C 4.901906 4.858141 5.358666 12.559363 5.423564 32 H 2.100222 2.150303 6.357748 9.659349 1.081906 33 H 3.230202 2.148954 6.155943 12.279562 3.145742 34 H 3.254505 5.039113 1.905309 8.155647 4.395736 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899887 8.926156 3.349440 7.712874 8.199925 37 H 6.920569 9.125691 4.072039 5.633696 8.125409 38 H 8.104800 10.336371 5.833605 3.491000 9.146976 39 H 6.620218 8.677830 4.888205 3.492308 7.481684 40 H 5.115887 7.206717 2.520812 5.645303 6.207717 41 H 4.181391 4.545556 4.920041 10.691867 4.576077 42 H 7.112495 6.226185 8.275211 14.906218 7.111685 43 H 6.703889 6.076775 7.445128 14.691529 6.962924 44 H 3.259706 3.955399 4.079937 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208788 3.749573 46 H 5.635032 6.959952 2.985501 9.629244 6.663195 47 H 6.634275 7.914941 3.468628 10.540145 7.738839 48 H 6.076775 6.932283 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207037 4.782700 4.811568 3.912245 4.669239 18 C 6.669695 4.379744 4.263792 3.667443 4.342919 19 C 10.375037 8.959010 8.918543 8.913519 9.256433 20 C 7.386583 5.359565 5.275883 4.929713 5.473907 21 C 8.379779 6.405380 6.522731 6.142184 6.763156 22 C 9.259321 7.483823 7.588292 7.339740 7.878722 23 C 9.257260 7.670900 7.619828 7.537241 7.927627 24 C 8.368443 6.824719 6.587684 6.593358 6.867908 25 C 7.390759 5.626454 5.332551 5.231806 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724543 3.582690 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092991 30 C 4.351269 4.392920 3.848364 4.420314 4.634082 31 C 3.660247 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855834 3.585850 4.860541 5.904533 34 H 4.398156 2.662018 1.921868 2.469773 3.061720 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125489 5.740516 5.870851 4.948534 5.668838 37 H 8.625468 6.561888 6.816772 6.309111 7.040278 38 H 10.098962 8.346826 8.551143 8.270992 8.856980 39 H 8.615661 7.279891 6.927883 7.069098 7.210629 40 H 6.837750 5.136411 4.613932 4.607230 4.787282 41 H 4.019428 3.824103 2.724671 3.859930 3.813248 42 H 5.519603 6.130019 5.434766 6.172652 6.057064 43 H 4.996355 5.073721 4.697679 5.095524 5.347243 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299558 1.091388 2.176342 2.732618 4.175843 46 H 6.069159 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511144 2.170116 1.092910 48 H 5.863049 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280737 6.755625 27 C 4.868212 7.229870 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214727 7.958901 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479756 7.760382 32 H 6.768697 7.947565 7.061816 8.905532 7.158314 33 H 5.721198 7.616158 7.214118 11.288140 8.079305 34 H 2.422901 4.170343 3.155135 7.093128 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825926 2.737528 2.728300 4.581523 2.162659 38 H 6.862920 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776848 8.662130 13.614708 9.866077 44 H 3.376584 5.133027 5.001299 9.872368 6.121699 45 H 2.554309 3.921060 3.532129 8.118771 4.475666 46 H 2.763849 4.791628 4.182426 8.565470 5.078070 47 H 2.689319 4.480375 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029852 9.069996 9.021703 7.912348 6.702385 27 C 8.693037 9.599571 9.351457 8.128486 7.044648 28 C 10.075794 10.982463 10.709931 9.465122 8.405894 29 C 10.838905 11.845223 11.698922 10.508759 9.368177 30 C 10.323013 11.429364 11.445986 10.350493 9.120785 31 C 8.969691 10.099960 10.178105 9.135047 7.873458 32 H 7.941611 8.390484 8.112780 7.341044 6.832591 33 H 9.098844 10.063525 10.119925 9.215078 8.157199 34 H 5.100708 5.995094 5.839869 4.721993 3.527759 35 H 6.800803 8.069979 8.397398 7.540823 6.166303 36 H 2.928276 4.248909 5.272157 5.287111 4.290833 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243793 9.035673 8.656314 7.381273 6.398763 42 H 11.916186 12.911450 12.736224 11.525479 10.406902 43 H 11.054677 12.213230 12.312800 11.263149 10.000800 44 H 7.088525 8.245611 8.554958 7.776864 6.541023 45 H 5.419313 6.517948 6.812215 6.091250 4.901666 46 H 6.433148 7.420164 7.299489 6.144462 4.914607 47 H 6.774075 7.930461 8.086532 7.124216 5.812746 48 H 7.825949 8.928225 8.927640 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616423 5.599630 6.417021 7.180021 7.193864 33 H 3.148703 3.672828 4.081437 4.071326 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024558 9.210674 37 H 8.335388 9.139819 10.509624 11.159129 10.518780 38 H 10.049419 10.624569 12.009677 12.843065 12.381098 39 H 8.133778 8.164795 9.447014 10.583104 10.566910 40 H 5.881141 6.106782 7.445556 8.456893 8.301517 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986489 4.051486 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651430 4.732404 5.437925 5.220940 47 H 4.003988 4.723032 5.635117 5.956179 5.402027 48 H 2.662833 3.187474 3.923729 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461399 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027102 4.973603 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850982 8.752860 8.539069 5.212962 5.205184 37 H 9.142018 8.404827 9.278381 5.630768 6.814911 38 H 11.035622 9.150803 10.906244 7.019734 8.938905 39 H 9.428988 7.387150 9.488317 5.010010 8.078555 40 H 7.113622 6.460447 7.566493 2.739797 5.624301 41 H 3.368901 5.262060 4.237043 3.170741 4.520414 42 H 3.389606 7.959835 4.838297 6.929723 6.060564 43 H 2.135761 7.983217 4.096215 6.552580 4.572749 44 H 2.806687 5.154058 2.676423 3.641914 2.556706 45 H 4.104505 4.599344 3.786183 2.555168 3.024887 46 H 4.246018 7.406213 6.245684 2.639174 3.062187 47 H 4.424281 8.587439 6.821970 3.870537 2.512197 48 H 3.062406 7.870333 5.725504 3.736734 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305412 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301685 4.959123 4.305556 0.000000 40 H 4.763519 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801430 10.082438 7.315651 5.415759 42 H 11.087560 12.242255 13.914598 11.558296 9.475456 43 H 9.723635 11.167263 13.133743 11.531774 9.223255 44 H 6.023672 7.103597 9.054941 8.290248 6.096508 45 H 4.826183 5.525999 7.338635 6.660572 4.587173 46 H 5.803034 6.868178 8.444829 6.372293 4.036965 47 H 5.371083 6.958196 8.858601 7.544209 5.157729 48 H 6.700419 8.105695 9.917318 8.081540 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762104 4.404146 47 H 4.891493 6.870118 5.981904 4.903616 4.822735 48 H 3.550661 5.128920 4.541797 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564041946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000028 -0.000006 0.000011 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3634 724. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000051 0.000000595 0.000000257 2 9 0.000000261 0.000001097 0.000000678 3 9 -0.000000404 0.000000483 -0.000000020 4 8 -0.000000131 0.000000001 -0.000000179 5 7 0.000000576 -0.000000073 0.000000183 6 7 0.000000862 -0.000000639 0.000000554 7 7 0.000000703 -0.000000566 0.000000477 8 7 -0.000000079 -0.000000009 -0.000000108 9 7 -0.000000406 -0.000002088 -0.000001098 10 6 0.000000840 -0.000000700 0.000000186 11 6 0.000001081 0.000000201 0.000000563 12 6 0.000000393 0.000000026 0.000000375 13 6 0.000000118 0.000000281 0.000000235 14 6 -0.000000123 0.000000611 0.000000144 15 6 -0.000000556 0.000000771 -0.000000089 16 6 -0.000000260 0.000000521 -0.000000054 17 6 -0.000000011 0.000000206 -0.000000024 18 6 -0.000000302 -0.000000164 0.000000091 19 6 -0.000000476 -0.000001701 -0.000001039 20 6 -0.000000214 -0.000000511 -0.000000326 21 6 -0.000000067 -0.000000712 -0.000000389 22 6 -0.000000104 -0.000001097 -0.000000573 23 6 -0.000000339 -0.000001323 -0.000000705 24 6 -0.000000466 -0.000001162 -0.000000778 25 6 -0.000000376 -0.000000780 -0.000000536 26 6 0.000000014 0.000000554 0.000000290 27 6 -0.000000069 0.000000398 -0.000000045 28 6 -0.000000190 0.000000632 0.000000088 29 6 -0.000000041 0.000000964 0.000000407 30 6 0.000000192 0.000001126 0.000000445 31 6 0.000000106 0.000000983 0.000000422 32 1 0.000000902 -0.000001079 0.000000225 33 1 0.000000855 0.000000193 0.000000745 34 1 -0.000000209 -0.000000103 -0.000000127 35 1 -0.000000027 0.000000913 0.000000347 36 1 0.000000032 0.000000160 0.000000024 37 1 0.000000076 -0.000000525 -0.000000184 38 1 -0.000000037 -0.000001232 -0.000000546 39 1 -0.000000615 -0.000001331 -0.000000937 40 1 -0.000000506 -0.000000625 -0.000000612 41 1 -0.000000272 0.000000128 -0.000000125 42 1 -0.000000070 0.000001125 0.000000428 43 1 0.000000241 0.000001407 0.000000747 44 1 0.000000591 0.000000465 0.000000562 45 1 0.000000477 0.000000028 0.000000415 46 1 -0.000000709 0.000000542 -0.000000282 47 1 -0.000000716 0.000001003 -0.000000091 48 1 -0.000000597 0.000001005 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000054 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 2.73D-11 DEPred=-1.33D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.07812907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 -0.00000 0.00000 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0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.118954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964497 7.976751 6.695596 2 9 0 -1.994332 10.815292 2.800160 3 9 0 2.387446 9.359516 -0.035668 4 8 0 1.081011 8.426307 4.480075 5 7 0 1.111712 11.204397 5.090344 6 7 0 2.122926 10.931875 5.939910 7 7 0 2.690414 12.624106 4.552357 8 7 0 -0.489787 7.380843 6.490489 9 7 0 3.765614 4.212174 11.970148 10 6 0 3.042690 11.808010 5.577961 11 6 0 1.467043 12.210293 4.272057 12 6 0 -0.110326 10.433970 5.116350 13 6 0 -0.055210 9.193687 4.184461 14 6 0 -1.352944 8.342986 4.379183 15 6 0 -1.366340 7.119113 3.456256 16 6 0 -1.476122 7.894293 5.808607 17 6 0 -2.183970 7.277376 8.050632 18 6 0 -0.864727 7.031732 7.769225 19 6 0 2.980436 4.692226 11.259922 20 6 0 0.122833 6.437032 8.679356 21 6 0 -0.115396 6.360122 10.059242 22 6 0 0.815466 5.786445 10.908639 23 6 0 2.015152 5.281919 10.387159 24 6 0 2.268638 5.359928 9.011451 25 6 0 1.327983 5.932971 8.170790 26 6 0 0.069231 9.646552 2.735067 27 6 0 1.185633 9.289132 1.978596 28 6 0 1.300310 9.719498 0.666069 29 6 0 0.336656 10.505366 0.054537 30 6 0 -0.781836 10.868903 0.796899 31 6 0 -0.894624 10.438572 2.108514 32 1 0 4.000344 11.863039 6.078352 33 1 0 0.811813 12.606965 3.509013 34 1 0 0.897436 7.979326 5.329611 35 1 0 -2.211480 8.977544 4.142624 36 1 0 -2.733960 7.070053 8.957439 37 1 0 -1.029268 6.766785 10.479639 38 1 0 0.623746 5.733924 11.974884 39 1 0 3.196980 4.969253 8.608646 40 1 0 1.518799 5.987042 7.104850 41 1 0 1.958428 8.674994 2.423765 42 1 0 0.460296 10.822978 -0.974643 43 1 0 -1.568515 11.481841 0.371005 44 1 0 -0.941639 11.084341 4.839500 45 1 0 -0.251106 10.109699 6.148899 46 1 0 -0.485579 6.498863 3.638247 47 1 0 -2.260915 6.517496 3.635825 48 1 0 -1.365825 7.427480 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916601 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441508 3.878641 5.595273 2.844495 0.000000 6 N 5.931753 5.179135 6.184643 3.081327 1.348549 7 N 7.626887 5.318726 5.639088 4.496324 2.190275 8 N 2.553697 5.260953 7.401644 2.757202 4.375474 9 N 9.342769 12.683329 13.135223 9.003732 10.161992 10 C 7.212071 5.837231 6.159327 4.060722 2.081057 11 C 6.590521 4.011686 5.246957 3.809310 1.344501 12 C 4.083900 3.009921 5.825513 2.419678 1.444857 13 C 4.031214 2.882029 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712543 3.806124 5.594984 2.957446 5.049805 16 C 1.734592 4.225107 7.157484 2.930352 4.262578 17 C 1.713029 6.334056 9.519526 4.972828 5.919993 18 C 2.540625 6.346885 8.769924 4.068076 5.337963 19 C 8.183117 11.567533 12.236240 7.969786 9.163197 20 C 3.979654 7.629973 9.466838 4.744394 6.048690 21 C 4.695208 8.721996 10.824407 6.068576 7.047180 22 C 6.069209 9.946442 11.619630 6.954554 7.955786 23 C 6.759191 10.210619 11.198246 6.756733 7.996762 24 C 6.292587 9.301293 9.892481 5.598795 7.132417 25 C 4.977813 7.982388 8.955983 4.460840 6.109325 26 C 5.260944 2.372442 3.624015 2.357488 3.010145 27 C 6.418413 3.621645 2.346607 2.648172 3.654679 28 C 7.588211 4.075509 1.343088 4.033246 4.670621 29 C 7.835507 3.614970 2.350925 4.945901 5.142830 30 C 6.922657 2.342237 3.607737 4.796067 4.704439 31 C 5.602345 1.352646 4.066184 3.684650 3.674667 32 H 7.999578 6.912342 6.800758 4.784154 3.123166 33 H 6.771537 3.403971 5.058983 4.300388 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241025 35 H 2.843640 2.286193 6.225282 3.355329 4.111040 36 H 2.447689 7.244719 10.599359 6.036573 6.843713 37 H 4.419062 8.734767 11.356402 6.572827 7.302102 38 H 6.765844 10.809727 12.669211 7.976852 8.806877 39 H 7.118188 9.739836 9.729024 5.785641 7.456796 40 H 4.922030 7.361009 7.944503 3.609864 5.607562 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869204 4.502709 2.595631 5.990264 6.111782 43 H 7.364433 2.554682 4.507690 5.765478 5.434404 44 H 4.146584 2.310727 6.150210 3.359381 2.072097 45 H 3.494401 3.840671 6.765619 2.719065 2.043569 46 H 4.204352 4.648687 5.471312 2.622578 5.177062 47 H 3.462175 4.386394 6.569946 3.940150 5.954601 48 H 4.608860 3.467873 4.877595 3.358344 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442886 6.431318 0.000000 9 N 9.176959 11.266778 7.627290 0.000000 10 C 1.320828 1.357194 5.736804 9.953864 0.000000 11 C 2.201424 1.321532 5.663410 11.336399 2.085638 12 C 2.431784 3.599852 3.369545 10.035347 3.470243 13 C 3.293504 4.409260 2.965304 10.001554 4.286434 14 C 4.606505 5.891241 2.475555 10.044202 5.724078 15 C 5.734167 6.925579 3.169135 10.357297 6.776942 16 C 4.711400 6.427233 1.304398 8.888104 5.982479 17 C 6.029914 8.036484 2.305430 7.756006 7.345660 18 C 5.242479 7.366269 1.377543 6.858405 6.548464 19 C 8.244457 10.391836 6.482175 1.162487 9.106203 20 C 5.631035 7.867940 2.461142 5.389727 6.855044 21 C 6.548276 8.799765 3.730689 4.829853 7.728834 22 C 7.271394 9.522152 4.875022 3.508347 8.344813 23 C 7.191081 9.402585 5.085690 2.591201 8.171541 24 C 6.364134 8.534032 4.248324 3.508869 7.346140 25 C 5.531528 7.727909 2.867758 4.830973 6.646734 26 C 4.017553 4.363367 4.421440 11.335009 4.647086 27 C 4.389662 4.473328 5.177430 11.500562 4.769575 28 C 5.473568 5.047016 6.526685 12.813685 5.614665 29 C 6.165248 5.500874 7.201884 13.904812 6.287107 30 C 5.906959 5.407469 6.683474 13.777984 6.194149 31 C 4.901892 4.858129 5.358667 12.559366 5.423547 32 H 2.100222 2.150303 6.357769 9.659405 1.081906 33 H 3.230202 2.148954 6.155950 12.279588 3.145742 34 H 3.254510 5.039134 1.905310 8.155649 4.395750 35 H 5.082984 6.123223 3.320565 10.940957 6.138244 36 H 6.899891 8.926147 3.349440 7.712869 8.199927 37 H 6.920509 9.125619 4.072029 5.633698 8.125346 38 H 8.104761 10.336326 5.833600 3.491000 9.146936 39 H 6.620317 8.677953 4.888211 3.492307 7.481808 40 H 5.115998 7.206839 2.520821 5.645304 6.207843 41 H 4.181369 4.545569 4.920044 10.691871 4.576065 42 H 7.112470 6.226172 8.275212 14.906222 7.111657 43 H 6.703872 6.076755 7.445128 14.691532 6.962901 44 H 3.259709 3.955394 4.079930 10.964992 4.116297 45 H 2.521047 4.186136 2.760490 9.208788 3.749577 46 H 5.635029 6.959967 2.985496 9.629235 6.663199 47 H 6.634275 7.914946 3.468626 10.540137 7.738841 48 H 6.076767 6.932287 4.175759 11.318392 6.976618 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380064 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883341 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965565 2.518981 1.503247 2.479215 17 C 7.207024 4.782687 4.811563 3.912246 4.669245 18 C 6.669695 4.379736 4.263790 3.667442 4.342920 19 C 10.375063 8.959012 8.918544 8.913518 9.256427 20 C 7.386591 5.359560 5.275881 4.929713 5.473905 21 C 8.379745 6.405345 6.522712 6.142178 6.763161 22 C 9.259298 7.483795 7.588277 7.339735 7.878724 23 C 9.257282 7.670900 7.619829 7.537240 7.927622 24 C 8.368508 6.824748 6.587702 6.593361 6.867895 25 C 7.390821 5.626485 5.332571 5.231810 5.558160 26 C 3.299846 2.514513 1.523586 2.534755 2.994817 27 C 3.724558 3.582690 2.532715 3.619721 3.661288 28 C 4.385773 4.722855 3.806966 4.766734 4.653834 29 C 4.687432 5.082011 4.350900 5.121835 5.092995 30 C 4.351264 4.392920 3.848365 4.420314 4.634086 31 C 3.660243 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211505 6.628397 7.627682 33 H 1.081162 2.855833 3.585865 4.860544 5.904546 34 H 4.398176 2.662018 1.921868 2.469772 3.061717 35 H 4.898872 2.735720 2.167480 1.093485 2.153864 36 H 8.125472 5.740501 5.870847 4.948535 5.668845 37 H 8.625394 6.561826 6.816737 6.309100 7.040288 38 H 10.098914 8.346783 8.551119 8.270985 8.856986 39 H 8.615761 7.279940 6.927914 7.069105 7.210610 40 H 6.837855 5.136472 4.613973 4.607238 4.787259 41 H 4.019450 3.824102 2.724671 3.859931 3.813252 42 H 5.519605 6.130019 5.434767 6.172653 6.057069 43 H 4.996344 5.073721 4.697679 5.095524 5.347247 44 H 2.718733 1.091196 2.188470 2.809998 4.220991 45 H 3.299556 1.091388 2.176343 2.732621 4.175845 46 H 6.069175 4.220269 2.783100 2.168432 1.092506 47 H 6.834500 4.706990 3.511145 2.170116 1.092910 48 H 5.863057 4.236842 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695922 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025702 2.501347 3.715870 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423367 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942216 3.762450 2.451143 2.423824 25 C 4.158089 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240604 5.749114 10.280739 6.755624 27 C 4.868213 7.229869 6.544557 10.511701 7.359633 28 C 6.122552 8.522671 7.897233 11.845927 8.739210 29 C 6.573673 8.983930 8.545517 12.897395 9.538583 30 C 5.869203 8.214723 7.958900 12.719311 9.088071 31 C 4.527933 6.853053 6.606898 11.479758 7.760380 32 H 6.768707 7.947574 7.061834 8.905584 7.158343 33 H 5.721194 7.616137 7.214113 11.288162 8.079308 34 H 2.422901 4.170342 3.155134 7.093130 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215254 6.603773 2.939271 37 H 4.825919 2.737538 2.728298 4.581524 2.162659 38 H 6.862916 5.066090 4.646227 2.674004 3.406726 39 H 6.183362 5.881619 4.632053 2.674490 3.407309 40 H 3.779869 4.033605 2.685884 4.591029 2.151809 41 H 4.884955 7.125618 6.264540 9.746004 6.892772 42 H 7.638022 10.050821 9.622082 13.914804 10.608963 43 H 6.515101 8.776843 8.662127 13.614710 9.866076 44 H 3.376573 5.133004 5.001284 9.872366 6.121688 45 H 2.554307 3.921046 3.532119 8.118769 4.475658 46 H 2.763849 4.791634 4.182426 8.565461 5.078067 47 H 2.689321 4.480385 4.393037 9.430282 5.579061 48 H 3.434345 5.703688 5.399192 10.233742 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029835 9.069982 9.021704 7.912366 6.702405 27 C 8.693022 9.599558 9.351460 8.128505 7.044668 28 C 10.075779 10.982450 10.709934 9.465142 8.405914 29 C 10.838889 11.845210 11.698924 10.508777 9.368196 30 C 10.322996 11.429350 11.445987 10.350510 9.120802 31 C 8.969673 10.099946 10.178106 9.135064 7.873476 32 H 7.941593 8.390478 8.112826 7.341140 6.832680 33 H 9.098806 10.063498 10.119942 9.215135 8.157255 34 H 5.100692 5.995081 5.839870 4.722011 3.527781 35 H 6.800797 8.069974 8.397398 7.540828 6.166308 36 H 2.928285 4.248913 5.272153 5.287101 4.290823 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243779 9.035661 8.656317 7.381294 6.398785 42 H 11.916170 12.911437 12.736226 11.525497 10.406921 43 H 11.054660 12.213216 12.312800 11.263164 10.000816 44 H 7.088486 8.245579 8.554954 7.776886 6.541047 45 H 5.419273 6.517916 6.812212 6.091275 4.901696 46 H 6.433153 7.420166 7.299481 6.144445 4.914590 47 H 6.774090 7.930471 8.086526 7.124196 5.812724 48 H 7.825951 8.928225 8.927634 7.816052 6.534585 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616407 5.599607 6.416990 7.179988 7.193838 33 H 3.148725 3.672865 4.081474 4.071351 3.593903 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294802 8.306129 9.593837 10.024556 9.210671 37 H 8.335355 9.139790 10.509595 11.159099 10.518747 38 H 10.049396 10.624547 12.009656 12.843043 12.381075 39 H 8.133810 8.164829 9.447047 10.583136 10.566940 40 H 5.881179 6.106823 7.445593 8.456928 8.301550 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930178 4.986494 4.051490 45 H 3.459967 4.486533 5.711442 6.135411 5.431572 46 H 3.321369 3.651437 4.732412 5.437933 5.220946 47 H 4.003990 4.723036 5.635121 5.956182 5.402029 48 H 2.662835 3.187477 3.923732 4.232050 3.844455 31 32 33 34 35 31 C 0.000000 32 H 6.461380 0.000000 33 H 3.094390 4.161930 0.000000 34 H 4.431121 5.027114 4.973626 0.000000 35 H 2.829544 7.117576 4.765969 3.474297 0.000000 36 H 7.850978 8.752869 8.539043 5.212960 5.205185 37 H 9.141985 8.404769 9.278303 5.630740 6.814898 38 H 11.035598 9.150768 10.906193 7.019714 8.938897 39 H 9.429018 7.387290 9.488410 5.010041 8.078564 40 H 7.113656 6.460581 7.566589 2.739847 5.624311 41 H 3.368901 5.262040 4.237085 3.170741 4.520414 42 H 3.389606 7.959799 4.838320 6.929723 6.060563 43 H 2.135761 7.983190 4.096213 6.552580 4.572747 44 H 2.806690 5.154059 2.676411 3.641912 2.556702 45 H 4.104508 4.599349 3.786177 2.555165 3.024894 46 H 4.246023 7.406214 6.245706 2.639169 3.062188 47 H 4.424282 8.587441 6.821977 3.870535 2.512196 48 H 3.062410 7.870325 5.725520 3.736729 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305437 0.000000 38 H 4.707909 2.456627 0.000000 39 H 6.301672 4.959124 4.305556 0.000000 40 H 4.763503 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801403 10.082418 7.315687 5.415803 42 H 11.087559 12.242225 13.914576 11.558328 9.475490 43 H 9.723630 11.167230 13.133719 11.531802 9.223286 44 H 6.023648 7.103530 9.054893 8.290291 6.096558 45 H 4.826169 5.525931 7.338588 6.660617 4.587233 46 H 5.803040 6.868189 8.444836 6.372269 4.036933 47 H 5.371095 6.958224 8.858620 7.544177 5.157689 48 H 6.700426 8.105701 9.917322 8.081524 5.697108 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986484 4.529727 0.000000 45 H 4.562570 7.194422 6.082960 1.772368 0.000000 46 H 3.490513 6.393074 6.056211 4.762101 4.404144 47 H 4.891497 6.870122 5.981906 4.903610 4.822737 48 H 3.550662 5.128925 4.541802 4.411930 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561153542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000030 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2854 2395. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 0.000000639 0.000000255 2 9 0.000000391 0.000001063 0.000000631 3 9 -0.000000298 0.000000442 -0.000000092 4 8 -0.000000094 -0.000000034 0.000000005 5 7 0.000000577 -0.000000220 0.000000632 6 7 0.000000557 -0.000000485 -0.000000010 7 7 0.000001241 -0.000000387 0.000000590 8 7 -0.000000150 0.000000032 -0.000000179 9 7 -0.000000456 -0.000002065 -0.000001140 10 6 0.000000877 -0.000000642 0.000000363 11 6 0.000000708 -0.000000329 0.000000514 12 6 0.000000519 0.000000312 0.000000387 13 6 -0.000000033 0.000000396 0.000000117 14 6 -0.000000179 0.000000623 0.000000145 15 6 -0.000000599 0.000000846 -0.000000068 16 6 -0.000000214 0.000000341 0.000000198 17 6 -0.000000134 0.000000179 0.000000042 18 6 -0.000000077 -0.000000043 -0.000000316 19 6 -0.000000447 -0.000001676 -0.000001014 20 6 -0.000000186 -0.000000537 -0.000000425 21 6 -0.000000114 -0.000000727 -0.000000234 22 6 -0.000000133 -0.000001148 -0.000000531 23 6 -0.000000247 -0.000001378 -0.000000757 24 6 -0.000000441 -0.000001136 -0.000000677 25 6 -0.000000363 -0.000000729 -0.000000631 26 6 -0.000000000 0.000000566 0.000000161 27 6 -0.000000224 0.000000409 0.000000131 28 6 -0.000000188 0.000000625 0.000000111 29 6 -0.000000039 0.000000976 0.000000328 30 6 0.000000075 0.000001130 0.000000641 31 6 0.000000153 0.000000900 0.000000499 32 1 0.000000937 -0.000001055 0.000000233 33 1 0.000000833 0.000000272 0.000000623 34 1 -0.000000099 -0.000000150 -0.000000183 35 1 0.000000001 0.000000886 0.000000339 36 1 -0.000000069 0.000000166 0.000000075 37 1 0.000000041 -0.000000586 -0.000000177 38 1 -0.000000081 -0.000001268 -0.000000538 39 1 -0.000000594 -0.000001278 -0.000000953 40 1 -0.000000469 -0.000000581 -0.000000555 41 1 -0.000000281 0.000000129 -0.000000139 42 1 -0.000000066 0.000001140 0.000000380 43 1 0.000000243 0.000001419 0.000000717 44 1 0.000000601 0.000000425 0.000000640 45 1 0.000000492 0.000000022 0.000000277 46 1 -0.000000704 0.000000540 -0.000000279 47 1 -0.000000689 0.000001001 -0.000000103 48 1 -0.000000596 0.000000976 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000055 Search for a local minimum. Step number 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= -1.36D-12 DEPred=-2.12D-11 R= 6.44D-02 Trust test= 6.44D-02 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-5.84175183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.511896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976748 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387429 9.359495 -0.035677 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111724 11.204389 5.090345 6 7 0 2.122922 10.931869 5.939930 7 7 0 2.690455 12.624066 4.552355 8 7 0 -0.489790 7.380853 6.490492 9 7 0 3.765627 4.212199 11.970148 10 6 0 3.042704 11.807985 5.577980 11 6 0 1.467082 12.210264 4.272043 12 6 0 -0.110323 10.433977 5.116346 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342996 4.379187 15 6 0 -1.366356 7.119123 3.456260 16 6 0 -1.476127 7.894301 5.808610 17 6 0 -2.183976 7.277370 8.050631 18 6 0 -0.864731 7.031733 7.769226 19 6 0 2.980447 4.692246 11.259921 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115424 6.360066 10.059235 22 6 0 0.815442 5.786393 10.908631 23 6 0 2.015159 5.281933 10.387159 24 6 0 2.268671 5.360000 9.011459 25 6 0 1.328012 5.933037 8.170799 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185622 9.289124 1.978591 28 6 0 1.300298 9.719485 0.666063 29 6 0 0.336646 10.505357 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000351 11.863010 6.078385 33 1 0 0.811870 12.606931 3.508981 34 1 0 0.897431 7.979331 5.329612 35 1 0 -2.211485 8.977558 4.142631 36 1 0 -2.733967 7.070044 8.957437 37 1 0 -1.029321 6.766675 10.479627 38 1 0 0.623700 5.733826 11.974870 39 1 0 3.197036 4.969376 8.608659 40 1 0 1.518849 5.987152 7.104865 41 1 0 1.958415 8.674983 2.423760 42 1 0 0.460284 10.822966 -0.974649 43 1 0 -1.568519 11.481844 0.371003 44 1 0 -0.941628 11.084356 4.839492 45 1 0 -0.251110 10.109709 6.148895 46 1 0 -0.485595 6.498871 3.638246 47 1 0 -2.260931 6.517509 3.635833 48 1 0 -1.365845 7.427491 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441520 3.878649 5.595279 2.844487 0.000000 6 N 5.931751 5.179143 6.184675 3.081331 1.348549 7 N 7.626901 5.318744 5.639085 4.496301 2.190276 8 N 2.553697 5.260954 7.401641 2.757200 4.375465 9 N 9.342771 12.683326 13.135216 9.003728 10.161969 10 C 7.212073 5.837245 6.159353 4.060714 2.081057 11 C 6.590541 4.011701 5.246939 3.809285 1.344500 12 C 4.083915 3.009919 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712535 3.806122 5.594978 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972829 5.920001 18 C 2.540625 6.346889 8.769921 4.068076 5.337962 19 C 8.183119 11.567531 12.236233 7.969782 9.163176 20 C 3.979654 7.629976 9.466835 4.744393 6.048683 21 C 4.695207 8.722017 10.824421 6.068594 7.047214 22 C 6.069208 9.946459 11.619641 6.954568 7.955810 23 C 6.759193 10.210619 11.198241 6.756730 7.996745 24 C 6.292591 9.301276 9.892458 5.598772 7.132359 25 C 4.977817 7.982370 8.955960 4.460814 6.109266 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033247 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674676 32 H 7.999574 6.912356 6.800798 4.784150 3.123167 33 H 6.771567 3.403988 5.058935 4.300356 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241014 35 H 2.843642 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036575 6.843723 37 H 4.419059 8.734806 11.356430 6.572860 7.302174 38 H 6.765842 10.809754 12.669232 7.976876 8.806924 39 H 7.118193 9.739806 9.728985 5.785602 7.456705 40 H 4.922037 7.360975 7.944461 3.609809 5.607460 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990264 6.111793 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146611 2.310725 6.150206 3.359381 2.072098 45 H 3.494412 3.840665 6.765622 2.719068 2.043568 46 H 4.204344 4.648683 5.471302 2.622580 5.177057 47 H 3.462161 4.386394 6.569940 3.940152 5.954600 48 H 4.608853 3.467869 4.877591 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442871 6.431300 0.000000 9 N 9.176926 11.266728 7.627291 0.000000 10 C 1.320828 1.357194 5.736784 9.953813 0.000000 11 C 2.201424 1.321532 5.663398 11.336365 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293510 4.409253 2.965303 10.001551 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925571 3.169138 10.357304 6.776941 16 C 4.711393 6.427228 1.304398 8.888105 5.982470 17 C 6.029908 8.036490 2.305430 7.756008 7.345656 18 C 5.242466 7.366260 1.377543 6.858406 6.548449 19 C 8.244425 10.391790 6.482176 1.162487 9.106155 20 C 5.631016 7.867920 2.461142 5.389728 6.855019 21 C 6.548301 8.799795 3.730694 4.829853 7.728858 22 C 7.271410 9.522168 4.875027 3.508347 8.344825 23 C 7.191052 9.402547 5.085691 2.591201 8.171500 24 C 6.364060 8.533943 4.248321 3.508869 7.346048 25 C 5.531454 7.727824 2.867753 4.830973 6.646645 26 C 4.017571 4.363368 4.421439 11.335005 4.647100 27 C 4.389687 4.473323 5.177427 11.500556 4.769593 28 C 5.473597 5.047018 6.526683 12.813679 5.614690 29 C 6.165274 5.500887 7.201882 13.904807 6.287135 30 C 5.906980 5.407486 6.683473 13.777979 6.194174 31 C 4.901908 4.858143 5.358666 12.559363 5.423566 32 H 2.100222 2.150303 6.357746 9.659341 1.081906 33 H 3.230202 2.148954 6.155942 12.279558 3.145742 34 H 3.254505 5.039110 1.905309 8.155646 4.395734 35 H 5.082982 6.123228 3.320565 10.940957 6.138245 36 H 6.899885 8.926156 3.349440 7.712875 8.199923 37 H 6.920572 9.125696 4.072040 5.633696 8.125413 38 H 8.104802 10.336373 5.833606 3.490999 9.146977 39 H 6.620208 8.677817 4.888204 3.492308 7.481672 40 H 5.115878 7.206705 2.520811 5.645303 6.207706 41 H 4.181394 4.545554 4.920040 10.691865 4.576079 42 H 7.112498 6.226186 8.275211 14.906217 7.111688 43 H 6.703891 6.076778 7.445128 14.691528 6.962927 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521039 4.186136 2.760492 9.208788 3.749573 46 H 5.635032 6.959950 2.985501 9.629244 6.663194 47 H 6.634275 7.914940 3.468628 10.540145 7.738839 48 H 6.076777 6.932282 4.175762 11.318400 6.976624 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883331 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207038 4.782701 4.811568 3.912245 4.669239 18 C 6.669694 4.379745 4.263792 3.667443 4.342919 19 C 10.375033 8.959009 8.918542 8.913519 9.256433 20 C 7.386581 5.359565 5.275882 4.929713 5.473907 21 C 8.379781 6.405383 6.522732 6.142185 6.763156 22 C 9.259322 7.483825 7.588293 7.339740 7.878721 23 C 9.257257 7.670900 7.619828 7.537241 7.927627 24 C 8.368437 6.824717 6.587682 6.593357 6.867909 25 C 7.390752 5.626451 5.332549 5.231805 5.558174 26 C 3.299837 2.514513 1.523586 2.534754 2.994814 27 C 3.724541 3.582691 2.532715 3.619720 3.661284 28 C 4.385760 4.722856 3.806967 4.766733 4.653829 29 C 4.687429 5.082012 4.350900 5.121834 5.092990 30 C 4.351270 4.392920 3.848364 4.420314 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855835 3.585849 4.860540 5.904531 34 H 4.398153 2.662018 1.921868 2.469773 3.061720 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125490 5.740516 5.870851 4.948534 5.668837 37 H 8.625473 6.561893 6.816774 6.309112 7.040277 38 H 10.098964 8.346829 8.551144 8.270992 8.856979 39 H 8.615651 7.279886 6.927879 7.069097 7.210630 40 H 6.837740 5.136406 4.613928 4.607229 4.787284 41 H 4.019425 3.824103 2.724671 3.859929 3.813247 42 H 5.519603 6.130019 5.434766 6.172652 6.057063 43 H 4.996357 5.073721 4.697679 5.095525 5.347243 44 H 2.718741 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069157 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706991 3.511144 2.170116 1.092910 48 H 5.863048 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534328 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755624 27 C 4.868212 7.229869 6.544556 10.511696 7.359632 28 C 6.122551 8.522672 7.897233 11.845922 8.739208 29 C 6.573673 8.983932 8.545518 12.897391 9.538582 30 C 5.869204 8.214727 7.958902 12.719307 9.088071 31 C 4.527935 6.853058 6.606901 11.479755 7.760382 32 H 6.768696 7.947562 7.061813 8.905525 7.158310 33 H 5.721198 7.616160 7.214118 11.288137 8.079304 34 H 2.422901 4.170343 3.155134 7.093127 3.768218 35 H 2.118887 4.261908 4.330378 9.796727 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939274 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779865 4.033615 2.685885 4.591028 2.151809 41 H 4.884952 7.125616 6.264538 9.745998 6.892768 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776849 8.662130 13.614707 9.866077 44 H 3.376586 5.133029 5.001300 9.872368 6.121700 45 H 2.554309 3.921060 3.532129 8.118771 4.475667 46 H 2.763849 4.791628 4.182425 8.565470 5.078070 47 H 2.689319 4.480374 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029854 9.069997 9.021702 7.912346 6.702383 27 C 8.693038 9.599571 9.351456 8.128483 7.044645 28 C 10.075795 10.982463 10.709930 9.465120 8.405892 29 C 10.838906 11.845224 11.698921 10.508757 9.368175 30 C 10.323015 11.429365 11.445985 10.350491 9.120783 31 C 8.969692 10.099961 10.178104 9.135046 7.873457 32 H 7.941610 8.390482 8.112774 7.341034 6.832582 33 H 9.098847 10.063526 10.119923 9.215072 8.157194 34 H 5.100709 5.995094 5.839868 4.721991 3.527756 35 H 6.800804 8.069980 8.397398 7.540823 6.166302 36 H 2.928276 4.248909 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243793 9.035672 8.656312 7.381271 6.398760 42 H 11.916187 12.911450 12.736223 11.525477 10.406900 43 H 11.054679 12.213232 12.312799 11.263147 10.000798 44 H 7.088529 8.245614 8.554959 7.776862 6.541021 45 H 5.419316 6.517950 6.812215 6.091248 4.901664 46 H 6.433148 7.420163 7.299489 6.144463 4.914608 47 H 6.774074 7.930460 8.086532 7.124217 5.812747 48 H 7.825948 8.928224 8.927640 7.816065 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616425 5.599634 6.417025 7.180025 7.193868 33 H 3.148700 3.672823 4.081432 4.071323 3.593892 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024558 9.210675 37 H 8.335391 9.139821 10.509627 11.159132 10.518783 38 H 10.049421 10.624570 12.009678 12.843067 12.381100 39 H 8.133775 8.164791 9.447009 10.583100 10.566907 40 H 5.881137 6.106778 7.445552 8.456889 8.301514 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732403 5.437924 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402027 48 H 2.662832 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461402 0.000000 33 H 3.094384 4.161930 0.000000 34 H 4.431121 5.027101 4.973600 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850983 8.752857 8.539072 5.212962 5.205184 37 H 9.142021 8.404830 9.278388 5.630770 6.814912 38 H 11.035623 9.150803 10.906248 7.019735 8.938905 39 H 9.428985 7.387137 9.488308 5.010007 8.078554 40 H 7.113619 6.460435 7.566484 2.739792 5.624300 41 H 3.368901 5.262063 4.237038 3.170740 4.520414 42 H 3.389606 7.959840 4.838294 6.929723 6.060564 43 H 2.135761 7.983220 4.096215 6.552580 4.572749 44 H 2.806687 5.154058 2.676425 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024886 46 H 4.246018 7.406212 6.245681 2.639174 3.062187 47 H 4.424281 8.587438 6.821969 3.870537 2.512197 48 H 3.062406 7.870334 5.725502 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305410 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301687 4.959123 4.305556 0.000000 40 H 4.763521 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801432 10.082439 7.315647 5.415754 42 H 11.087560 12.242257 13.914600 11.558293 9.475453 43 H 9.723635 11.167266 13.133745 11.531770 9.223252 44 H 6.023674 7.103603 9.054945 8.290244 6.096503 45 H 4.826184 5.526005 7.338639 6.660569 4.587168 46 H 5.803034 6.868177 8.444828 6.372295 4.036967 47 H 5.371082 6.958194 8.858600 7.544211 5.157732 48 H 6.700419 8.105694 9.917318 8.081541 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986478 4.529722 0.000000 45 H 4.562573 7.194422 6.082956 1.772368 0.000000 46 H 3.490505 6.393066 6.056205 4.762104 4.404146 47 H 4.891492 6.870118 5.981904 4.903616 4.822735 48 H 3.550660 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564728590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000033 -0.000009 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1361 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1360 251. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 0.000000649 0.000000183 2 9 0.000000276 0.000001098 0.000000659 3 9 -0.000000378 0.000000479 -0.000000049 4 8 -0.000000202 0.000000017 -0.000000166 5 7 0.000000856 0.000000000 0.000000210 6 7 0.000000682 -0.000000561 0.000000424 7 7 0.000000720 -0.000000395 0.000000296 8 7 -0.000000322 0.000000045 -0.000000040 9 7 -0.000000434 -0.000002070 -0.000001124 10 6 0.000000836 -0.000000944 0.000000402 11 6 0.000000803 0.000000048 0.000000618 12 6 0.000000465 0.000000071 0.000000405 13 6 0.000000132 0.000000302 0.000000176 14 6 -0.000000151 0.000000637 0.000000144 15 6 -0.000000534 0.000000761 -0.000000098 16 6 0.000000042 0.000000425 0.000000019 17 6 0.000000038 0.000000179 0.000000058 18 6 -0.000000118 -0.000000164 -0.000000120 19 6 -0.000000373 -0.000001771 -0.000000944 20 6 -0.000000243 -0.000000513 -0.000000305 21 6 -0.000000054 -0.000000714 -0.000000431 22 6 -0.000000123 -0.000001092 -0.000000569 23 6 -0.000000404 -0.000001280 -0.000000754 24 6 -0.000000491 -0.000001138 -0.000000834 25 6 -0.000000399 -0.000000775 -0.000000516 26 6 0.000000032 0.000000556 0.000000258 27 6 -0.000000170 0.000000429 0.000000032 28 6 -0.000000156 0.000000584 0.000000149 29 6 -0.000000054 0.000000995 0.000000354 30 6 0.000000132 0.000001144 0.000000485 31 6 0.000000193 0.000000903 0.000000493 32 1 0.000000962 -0.000001048 0.000000235 33 1 0.000000905 0.000000196 0.000000763 34 1 -0.000000198 -0.000000090 -0.000000149 35 1 -0.000000029 0.000000898 0.000000348 36 1 0.000000007 0.000000147 0.000000069 37 1 0.000000062 -0.000000529 -0.000000180 38 1 -0.000000037 -0.000001247 -0.000000537 39 1 -0.000000599 -0.000001327 -0.000000926 40 1 -0.000000507 -0.000000616 -0.000000591 41 1 -0.000000269 0.000000136 -0.000000150 42 1 -0.000000064 0.000001128 0.000000409 43 1 0.000000238 0.000001413 0.000000735 44 1 0.000000607 0.000000445 0.000000565 45 1 0.000000471 0.000000048 0.000000383 46 1 -0.000000730 0.000000548 -0.000000290 47 1 -0.000000726 0.000000995 -0.000000092 48 1 -0.000000600 0.000000999 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000045 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= 2.18D-11 DEPred=-2.51D-11 R=-8.69D-01 Trust test=-8.69D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.14776156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.219059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976752 6.695597 2 9 0 -1.994332 10.815295 2.800160 3 9 0 2.387440 9.359509 -0.035671 4 8 0 1.081010 8.426308 4.480075 5 7 0 1.111716 11.204396 5.090343 6 7 0 2.122925 10.931875 5.939915 7 7 0 2.690425 12.624096 4.552354 8 7 0 -0.489787 7.380846 6.490490 9 7 0 3.765616 4.212178 11.970148 10 6 0 3.042695 11.808005 5.577965 11 6 0 1.467053 12.210286 4.272052 12 6 0 -0.110325 10.433973 5.116349 13 6 0 -0.055210 9.193689 4.184461 14 6 0 -1.352945 8.342989 4.379184 15 6 0 -1.366344 7.119116 3.456258 16 6 0 -1.476123 7.894296 5.808608 17 6 0 -2.183971 7.277375 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980438 4.692230 11.259922 20 6 0 0.122833 6.437033 8.679356 21 6 0 -0.115405 6.360103 10.059240 22 6 0 0.815458 5.786427 10.908637 23 6 0 2.015154 5.281922 10.387160 24 6 0 2.268648 5.359949 9.011454 25 6 0 1.327993 5.932991 8.170794 26 6 0 0.069229 9.646552 2.735067 27 6 0 1.185630 9.289130 1.978594 28 6 0 1.300306 9.719493 0.666067 29 6 0 0.336653 10.505363 0.054535 30 6 0 -0.781838 10.868903 0.796898 31 6 0 -0.894625 10.438573 2.108514 32 1 0 4.000347 11.863033 6.078359 33 1 0 0.811828 12.606956 3.509003 34 1 0 0.897435 7.979329 5.329611 35 1 0 -2.211481 8.977548 4.142626 36 1 0 -2.733962 7.070051 8.957439 37 1 0 -1.029285 6.766749 10.479635 38 1 0 0.623730 5.733890 11.974880 39 1 0 3.196998 4.969291 8.608651 40 1 0 1.518816 5.987077 7.104855 41 1 0 1.958424 8.674991 2.423763 42 1 0 0.460291 10.822973 -0.974645 43 1 0 -1.568517 11.481841 0.371004 44 1 0 -0.941636 11.084346 4.839498 45 1 0 -0.251106 10.109703 6.148898 46 1 0 -0.485583 6.498865 3.638248 47 1 0 -2.260919 6.517500 3.635829 48 1 0 -1.365830 7.427483 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916603 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441512 3.878643 5.595275 2.844493 0.000000 6 N 5.931753 5.179137 6.184653 3.081329 1.348549 7 N 7.626891 5.318731 5.639088 4.496317 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375472 9 N 9.342769 12.683329 13.135223 9.003733 10.161989 10 C 7.212071 5.837235 6.159335 4.060719 2.081057 11 C 6.590526 4.011689 5.246953 3.809303 1.344500 12 C 4.083904 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712540 3.806123 5.594982 2.957447 5.049804 16 C 1.734592 4.225107 7.157483 2.930352 4.262578 17 C 1.713029 6.334058 9.519526 4.972828 5.919996 18 C 2.540625 6.346886 8.769923 4.068076 5.337963 19 C 8.183118 11.567534 12.236240 7.969786 9.163194 20 C 3.979654 7.629974 9.466838 4.744395 6.048690 21 C 4.695208 8.722003 10.824412 6.068582 7.047193 22 C 6.069209 9.946448 11.619635 6.954559 7.955796 23 C 6.759192 10.210620 11.198246 6.756733 7.996759 24 C 6.292588 9.301289 9.892475 5.598789 7.132402 25 C 4.977815 7.982383 8.955977 4.460833 6.109309 26 C 5.260945 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670623 29 C 7.835508 3.614969 2.350925 4.945901 5.142833 30 C 6.922658 2.342237 3.607737 4.796067 4.704442 31 C 5.602346 1.352646 4.066185 3.684650 3.674669 32 H 7.999577 6.912345 6.800770 4.784153 3.123166 33 H 6.771545 3.403975 5.058971 4.300379 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241022 35 H 2.843640 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244721 10.599358 6.036574 6.843717 37 H 4.419061 8.734779 11.356411 6.572838 7.302127 38 H 6.765843 10.809736 12.669219 7.976861 8.806895 39 H 7.118190 9.739827 9.729013 5.785630 7.456770 40 H 4.922033 7.360999 7.944490 3.609847 5.607531 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869204 4.502709 2.595631 5.990265 6.111786 43 H 7.364435 2.554682 4.507690 5.765478 5.434407 44 H 4.146591 2.310726 6.150209 3.359381 2.072097 45 H 3.494404 3.840670 6.765620 2.719066 2.043569 46 H 4.204350 4.648686 5.471309 2.622579 5.177061 47 H 3.462171 4.386394 6.569944 3.940151 5.954601 48 H 4.608858 3.467872 4.877594 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442883 6.431314 0.000000 9 N 9.176954 11.266769 7.627291 0.000000 10 C 1.320828 1.357194 5.736799 9.953854 0.000000 11 C 2.201424 1.321532 5.663407 11.336393 2.085638 12 C 2.431784 3.599851 3.369546 10.035348 3.470243 13 C 3.293506 4.409258 2.965304 10.001555 4.286434 14 C 4.606505 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925577 3.169135 10.357298 6.776942 16 C 4.711398 6.427232 1.304398 8.888104 5.982476 17 C 6.029913 8.036486 2.305430 7.756006 7.345660 18 C 5.242476 7.366268 1.377543 6.858405 6.548461 19 C 8.244451 10.391827 6.482176 1.162487 9.106194 20 C 5.631031 7.867937 2.461142 5.389728 6.855039 21 C 6.548287 8.799777 3.730691 4.829853 7.728845 22 C 7.271404 9.522161 4.875024 3.508347 8.344822 23 C 7.191076 9.402578 5.085690 2.591201 8.171533 24 C 6.364114 8.534008 4.248323 3.508869 7.346116 25 C 5.531508 7.727885 2.867756 4.830973 6.646709 26 C 4.017558 4.363367 4.421440 11.335009 4.647090 27 C 4.389669 4.473327 5.177429 11.500562 4.769580 28 C 5.473577 5.047017 6.526685 12.813685 5.614672 29 C 6.165256 5.500878 7.201884 13.904812 6.287115 30 C 5.906965 5.407474 6.683474 13.777984 6.194156 31 C 4.901896 4.858133 5.358667 12.559366 5.423552 32 H 2.100222 2.150303 6.357763 9.659392 1.081906 33 H 3.230202 2.148954 6.155948 12.279583 3.145742 34 H 3.254509 5.039128 1.905310 8.155649 4.395746 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899890 8.926150 3.349440 7.712870 8.199927 37 H 6.920532 9.125646 4.072033 5.633697 8.125371 38 H 8.104778 10.336346 5.833602 3.491000 9.146954 39 H 6.620287 8.677915 4.888209 3.492308 7.481769 40 H 5.115962 7.206800 2.520818 5.645304 6.207802 41 H 4.181376 4.545565 4.920043 10.691872 4.576069 42 H 7.112478 6.226176 8.275212 14.906222 7.111666 43 H 6.703877 6.076761 7.445128 14.691532 6.962908 44 H 3.259708 3.955395 4.079933 10.964994 4.116297 45 H 2.521044 4.186136 2.760491 9.208790 3.749575 46 H 5.635030 6.959962 2.985498 9.629237 6.663198 47 H 6.634275 7.914945 3.468626 10.540138 7.738840 48 H 6.076770 6.932285 4.175760 11.318394 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883339 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965566 2.518982 1.503247 2.479215 17 C 7.207028 4.782691 4.811565 3.912246 4.669243 18 C 6.669696 4.379739 4.263791 3.667442 4.342919 19 C 10.375058 8.959013 8.918545 8.913518 9.256428 20 C 7.386590 5.359562 5.275882 4.929713 5.473905 21 C 8.379759 6.405358 6.522719 6.142180 6.763159 22 C 9.259309 7.483806 7.588283 7.339737 7.878722 23 C 9.257278 7.670902 7.619830 7.537241 7.927623 24 C 8.368489 6.824740 6.587696 6.593360 6.867899 25 C 7.390802 5.626475 5.332565 5.231809 5.558164 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724554 3.582690 2.532715 3.619721 3.661287 28 C 4.385770 4.722856 3.806966 4.766733 4.653832 29 C 4.687432 5.082012 4.350900 5.121835 5.092994 30 C 4.351266 4.392920 3.848365 4.420314 4.634085 31 C 3.660244 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585860 4.860543 5.904542 34 H 4.398170 2.662018 1.921868 2.469772 3.061718 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125478 5.740506 5.870848 4.948534 5.668842 37 H 8.625421 6.561849 6.816750 6.309104 7.040284 38 H 10.098933 8.346799 8.551128 8.270987 8.856983 39 H 8.615730 7.279924 6.927904 7.069102 7.210616 40 H 6.837821 5.136452 4.613960 4.607236 4.787266 41 H 4.019444 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434767 6.172652 6.057067 43 H 4.996348 5.073721 4.697679 5.095524 5.347246 44 H 2.718735 1.091196 2.188471 2.810000 4.220992 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069170 4.220269 2.783100 2.168432 1.092506 47 H 6.834499 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715869 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541159 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280740 6.755625 27 C 4.868213 7.229869 6.544557 10.511702 7.359633 28 C 6.122551 8.522671 7.897233 11.845927 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869203 8.214724 7.958900 12.719311 9.088071 31 C 4.527934 6.853054 6.606899 11.479758 7.760381 32 H 6.768704 7.947572 7.061830 8.905572 7.158336 33 H 5.721195 7.616144 7.214115 11.288158 8.079308 34 H 2.422901 4.170342 3.155135 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825921 2.737534 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881621 4.632053 2.674491 3.407309 40 H 3.779868 4.033608 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264540 9.746005 6.892772 42 H 7.638022 10.050822 9.622082 13.914805 10.608963 43 H 6.515102 8.776844 8.662128 13.614710 9.866076 44 H 3.376576 5.133011 5.001289 9.872368 6.121692 45 H 2.554308 3.921051 3.532123 8.118772 4.475662 46 H 2.763849 4.791632 4.182425 8.565463 5.078067 47 H 2.689320 4.480381 4.393035 9.430282 5.579060 48 H 3.434345 5.703686 5.399192 10.233744 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029842 9.069988 9.021705 7.912361 6.702399 27 C 8.693027 9.599563 9.351460 8.128500 7.044662 28 C 10.075785 10.982456 10.709934 9.465136 8.405908 29 C 10.838895 11.845216 11.698925 10.508772 9.368190 30 C 10.323002 11.429356 11.445988 10.350505 9.120797 31 C 8.969680 10.099951 10.178106 9.135059 7.873470 32 H 7.941603 8.390485 8.112816 7.341112 6.832653 33 H 9.098821 10.063509 10.119939 9.215118 8.157238 34 H 5.100698 5.995087 5.839871 4.722006 3.527774 35 H 6.800799 8.069976 8.397398 7.540827 6.166306 36 H 2.928281 4.248911 5.272154 5.287104 4.290826 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243785 9.035666 8.656317 7.381288 6.398779 42 H 11.916176 12.911442 12.736226 11.525492 10.406915 43 H 11.054666 12.213222 12.312801 11.263160 10.000811 44 H 7.088500 8.245591 8.554956 7.776879 6.541039 45 H 5.419288 6.517928 6.812214 6.091268 4.901687 46 H 6.433151 7.420164 7.299483 6.144450 4.914595 47 H 6.774084 7.930466 8.086527 7.124201 5.812731 48 H 7.825950 8.928224 8.927635 7.816056 6.534588 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616412 5.599615 6.417000 7.179999 7.193846 33 H 3.148718 3.672854 4.081463 4.071343 3.593900 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335367 9.139800 10.509606 11.159110 10.518759 38 H 10.049405 10.624555 12.009664 12.843052 12.381084 39 H 8.133800 8.164818 9.447037 10.583126 10.566931 40 H 5.881166 6.106809 7.445581 8.456916 8.301539 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930177 4.986493 4.051489 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321368 3.651435 4.732410 5.437930 5.220944 47 H 4.003990 4.723035 5.635120 5.956181 5.402029 48 H 2.662834 3.187476 3.923731 4.232049 3.844454 31 32 33 34 35 31 C 0.000000 32 H 6.461386 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027111 4.973619 0.000000 35 H 2.829544 7.117576 4.765971 3.474297 0.000000 36 H 7.850979 8.752867 8.539051 5.212961 5.205185 37 H 9.141996 8.404792 9.278331 5.630750 6.814903 38 H 11.035607 9.150786 10.906213 7.019722 8.938900 39 H 9.429009 7.387247 9.488381 5.010031 8.078561 40 H 7.113645 6.460538 7.566558 2.739831 5.624308 41 H 3.368901 5.262047 4.237072 3.170741 4.520414 42 H 3.389606 7.959811 4.838313 6.929723 6.060563 43 H 2.135761 7.983198 4.096213 6.552579 4.572747 44 H 2.806690 5.154059 2.676415 3.641912 2.556703 45 H 4.104507 4.599347 3.786179 2.555165 3.024892 46 H 4.246021 7.406214 6.245699 2.639171 3.062187 47 H 4.424282 8.587440 6.821975 3.870535 2.512196 48 H 3.062409 7.870327 5.725515 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305427 0.000000 38 H 4.707905 2.456626 0.000000 39 H 6.301677 4.959124 4.305556 0.000000 40 H 4.763509 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801413 10.082426 7.315676 5.415789 42 H 11.087559 12.242235 13.914585 11.558318 9.475479 43 H 9.723631 11.167241 13.133728 11.531793 9.223275 44 H 6.023656 7.103553 9.054911 8.290277 6.096541 45 H 4.826174 5.525956 7.338606 6.660603 4.587213 46 H 5.803038 6.868184 8.444832 6.372276 4.036943 47 H 5.371091 6.958213 8.858612 7.544187 5.157702 48 H 6.700423 8.105698 9.917320 8.081529 5.697114 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986482 4.529726 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490511 6.393072 6.056209 4.762102 4.404145 47 H 4.891495 6.870121 5.981905 4.903612 4.822736 48 H 3.550661 5.128923 4.541800 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561591325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000020 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3321 1963. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000024 0.000000616 0.000000283 2 9 0.000000343 0.000001080 0.000000648 3 9 -0.000000327 0.000000453 -0.000000070 4 8 -0.000000073 -0.000000044 -0.000000047 5 7 0.000000507 -0.000000306 0.000000602 6 7 0.000000606 -0.000000469 0.000000046 7 7 0.000001253 -0.000000435 0.000000653 8 7 -0.000000145 0.000000025 -0.000000203 9 7 -0.000000472 -0.000002048 -0.000001157 10 6 0.000000887 -0.000000587 0.000000276 11 6 0.000000807 -0.000000235 0.000000550 12 6 0.000000481 0.000000279 0.000000388 13 6 -0.000000026 0.000000373 0.000000141 14 6 -0.000000179 0.000000639 0.000000138 15 6 -0.000000587 0.000000835 -0.000000061 16 6 -0.000000170 0.000000362 0.000000123 17 6 -0.000000152 0.000000177 0.000000051 18 6 -0.000000150 -0.000000044 -0.000000211 19 6 -0.000000374 -0.000001734 -0.000000947 20 6 -0.000000185 -0.000000550 -0.000000373 21 6 -0.000000124 -0.000000716 -0.000000283 22 6 -0.000000175 -0.000001127 -0.000000527 23 6 -0.000000281 -0.000001358 -0.000000761 24 6 -0.000000424 -0.000001141 -0.000000740 25 6 -0.000000389 -0.000000720 -0.000000621 26 6 -0.000000005 0.000000562 0.000000210 27 6 -0.000000164 0.000000399 0.000000070 28 6 -0.000000203 0.000000637 0.000000102 29 6 -0.000000037 0.000000968 0.000000357 30 6 0.000000119 0.000001126 0.000000579 31 6 0.000000132 0.000000931 0.000000464 32 1 0.000000891 -0.000001059 0.000000205 33 1 0.000000808 0.000000270 0.000000609 34 1 -0.000000113 -0.000000154 -0.000000154 35 1 -0.000000011 0.000000893 0.000000340 36 1 -0.000000027 0.000000171 0.000000034 37 1 0.000000065 -0.000000579 -0.000000178 38 1 -0.000000065 -0.000001264 -0.000000527 39 1 -0.000000584 -0.000001294 -0.000000944 40 1 -0.000000473 -0.000000587 -0.000000573 41 1 -0.000000269 0.000000123 -0.000000136 42 1 -0.000000068 0.000001134 0.000000400 43 1 0.000000245 0.000001414 0.000000728 44 1 0.000000592 0.000000440 0.000000614 45 1 0.000000483 0.000000012 0.000000316 46 1 -0.000000700 0.000000537 -0.000000277 47 1 -0.000000695 0.000001007 -0.000000098 48 1 -0.000000597 0.000000990 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000043 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= -1.59D-11 DEPred=-1.22D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-3.02323411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.213880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976747 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387429 9.359495 -0.035677 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111724 11.204389 5.090345 6 7 0 2.122922 10.931869 5.939930 7 7 0 2.690455 12.624066 4.552355 8 7 0 -0.489790 7.380853 6.490492 9 7 0 3.765627 4.212199 11.970148 10 6 0 3.042704 11.807985 5.577980 11 6 0 1.467082 12.210264 4.272043 12 6 0 -0.110323 10.433977 5.116346 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342996 4.379187 15 6 0 -1.366356 7.119123 3.456260 16 6 0 -1.476127 7.894301 5.808611 17 6 0 -2.183976 7.277369 8.050631 18 6 0 -0.864731 7.031733 7.769226 19 6 0 2.980447 4.692246 11.259921 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115424 6.360065 10.059235 22 6 0 0.815442 5.786393 10.908631 23 6 0 2.015159 5.281933 10.387159 24 6 0 2.268671 5.360000 9.011459 25 6 0 1.328012 5.933037 8.170799 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185622 9.289124 1.978591 28 6 0 1.300298 9.719485 0.666063 29 6 0 0.336646 10.505357 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000352 11.863009 6.078384 33 1 0 0.811870 12.606932 3.508982 34 1 0 0.897431 7.979331 5.329612 35 1 0 -2.211485 8.977558 4.142632 36 1 0 -2.733967 7.070043 8.957436 37 1 0 -1.029321 6.766675 10.479627 38 1 0 0.623700 5.733825 11.974870 39 1 0 3.197037 4.969377 8.608659 40 1 0 1.518850 5.987153 7.104865 41 1 0 1.958415 8.674983 2.423760 42 1 0 0.460284 10.822966 -0.974649 43 1 0 -1.568519 11.481844 0.371003 44 1 0 -0.941628 11.084356 4.839492 45 1 0 -0.251110 10.109709 6.148895 46 1 0 -0.485596 6.498871 3.638246 47 1 0 -2.260931 6.517509 3.635833 48 1 0 -1.365845 7.427491 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916611 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441521 3.878649 5.595279 2.844487 0.000000 6 N 5.931752 5.179143 6.184675 3.081331 1.348549 7 N 7.626902 5.318745 5.639085 4.496301 2.190276 8 N 2.553697 5.260954 7.401641 2.757200 4.375465 9 N 9.342771 12.683327 13.135216 9.003728 10.161969 10 C 7.212073 5.837246 6.159353 4.060714 2.081057 11 C 6.590542 4.011701 5.246939 3.809285 1.344500 12 C 4.083915 3.009919 5.825514 2.419677 1.444856 13 C 4.031220 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712534 3.806121 5.594978 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972830 5.920001 18 C 2.540625 6.346889 8.769921 4.068076 5.337962 19 C 8.183119 11.567532 12.236234 7.969782 9.163176 20 C 3.979654 7.629976 9.466835 4.744393 6.048683 21 C 4.695207 8.722017 10.824421 6.068594 7.047214 22 C 6.069208 9.946459 11.619641 6.954568 7.955810 23 C 6.759193 10.210619 11.198241 6.756730 7.996745 24 C 6.292591 9.301277 9.892458 5.598772 7.132359 25 C 4.977817 7.982370 8.955960 4.460814 6.109266 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674676 32 H 7.999575 6.912357 6.800797 4.784150 3.123167 33 H 6.771568 3.403988 5.058936 4.300356 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241014 35 H 2.843642 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036575 6.843724 37 H 4.419059 8.734806 11.356430 6.572861 7.302174 38 H 6.765842 10.809754 12.669232 7.976876 8.806924 39 H 7.118193 9.739806 9.728985 5.785602 7.456705 40 H 4.922037 7.360975 7.944461 3.609808 5.607459 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869207 4.502709 2.595631 5.990264 6.111793 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146612 2.310725 6.150206 3.359381 2.072098 45 H 3.494412 3.840665 6.765622 2.719068 2.043568 46 H 4.204344 4.648683 5.471302 2.622580 5.177058 47 H 3.462160 4.386394 6.569940 3.940152 5.954600 48 H 4.608852 3.467868 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442871 6.431300 0.000000 9 N 9.176926 11.266728 7.627291 0.000000 10 C 1.320828 1.357194 5.736784 9.953813 0.000000 11 C 2.201424 1.321532 5.663398 11.336365 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293510 4.409253 2.965303 10.001551 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724075 15 C 5.734170 6.925571 3.169138 10.357304 6.776941 16 C 4.711393 6.427228 1.304398 8.888105 5.982470 17 C 6.029908 8.036491 2.305430 7.756008 7.345656 18 C 5.242466 7.366261 1.377543 6.858406 6.548449 19 C 8.244425 10.391791 6.482176 1.162487 9.106155 20 C 5.631016 7.867921 2.461142 5.389728 6.855019 21 C 6.548301 8.799795 3.730694 4.829853 7.728858 22 C 7.271411 9.522169 4.875027 3.508347 8.344825 23 C 7.191052 9.402547 5.085691 2.591201 8.171500 24 C 6.364060 8.533942 4.248321 3.508869 7.346047 25 C 5.531453 7.727824 2.867753 4.830974 6.646645 26 C 4.017571 4.363368 4.421439 11.335005 4.647100 27 C 4.389687 4.473323 5.177427 11.500556 4.769593 28 C 5.473597 5.047018 6.526683 12.813680 5.614690 29 C 6.165274 5.500887 7.201882 13.904807 6.287135 30 C 5.906980 5.407487 6.683473 13.777980 6.194174 31 C 4.901908 4.858143 5.358666 12.559363 5.423566 32 H 2.100222 2.150303 6.357746 9.659341 1.081906 33 H 3.230202 2.148954 6.155942 12.279558 3.145742 34 H 3.254504 5.039110 1.905309 8.155646 4.395734 35 H 5.082982 6.123228 3.320565 10.940957 6.138245 36 H 6.899885 8.926157 3.349440 7.712875 8.199924 37 H 6.920573 9.125696 4.072040 5.633696 8.125413 38 H 8.104802 10.336374 5.833606 3.491000 9.146977 39 H 6.620208 8.677817 4.888204 3.492308 7.481671 40 H 5.115877 7.206705 2.520811 5.645303 6.207705 41 H 4.181394 4.545554 4.920040 10.691865 4.576078 42 H 7.112498 6.226186 8.275211 14.906217 7.111688 43 H 6.703891 6.076778 7.445128 14.691528 6.962927 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208789 3.749573 46 H 5.635032 6.959950 2.985502 9.629245 6.663194 47 H 6.634275 7.914940 3.468628 10.540145 7.738838 48 H 6.076776 6.932282 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207038 4.782702 4.811568 3.912245 4.669239 18 C 6.669694 4.379745 4.263792 3.667443 4.342919 19 C 10.375033 8.959009 8.918542 8.913519 9.256433 20 C 7.386581 5.359565 5.275883 4.929713 5.473907 21 C 8.379781 6.405383 6.522732 6.142185 6.763156 22 C 9.259322 7.483825 7.588293 7.339740 7.878721 23 C 9.257257 7.670900 7.619828 7.537241 7.927628 24 C 8.368436 6.824717 6.587682 6.593357 6.867909 25 C 7.390752 5.626451 5.332549 5.231805 5.558174 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724541 3.582691 2.532715 3.619720 3.661284 28 C 4.385760 4.722856 3.806967 4.766733 4.653828 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351270 4.392920 3.848364 4.420314 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855835 3.585849 4.860540 5.904531 34 H 4.398153 2.662018 1.921868 2.469773 3.061721 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125491 5.740517 5.870852 4.948534 5.668837 37 H 8.625473 6.561893 6.816775 6.309112 7.040277 38 H 10.098965 8.346829 8.551144 8.270993 8.856980 39 H 8.615651 7.279886 6.927879 7.069097 7.210630 40 H 6.837739 5.136405 4.613928 4.607229 4.787284 41 H 4.019425 3.824103 2.724671 3.859930 3.813247 42 H 5.519603 6.130019 5.434766 6.172652 6.057063 43 H 4.996357 5.073721 4.697679 5.095525 5.347243 44 H 2.718741 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069157 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755624 27 C 4.868212 7.229870 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845922 8.739208 29 C 6.573673 8.983932 8.545518 12.897391 9.538582 30 C 5.869204 8.214728 7.958902 12.719308 9.088071 31 C 4.527935 6.853059 6.606901 11.479755 7.760382 32 H 6.768696 7.947563 7.061813 8.905525 7.158310 33 H 5.721198 7.616161 7.214119 11.288137 8.079304 34 H 2.422901 4.170343 3.155134 7.093127 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881626 4.632053 2.674491 3.407310 40 H 3.779865 4.033615 2.685885 4.591028 2.151809 41 H 4.884952 7.125616 6.264538 9.745999 6.892769 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776849 8.662130 13.614708 9.866077 44 H 3.376586 5.133029 5.001300 9.872368 6.121700 45 H 2.554309 3.921061 3.532129 8.118772 4.475667 46 H 2.763849 4.791628 4.182426 8.565470 5.078070 47 H 2.689319 4.480374 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233750 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029854 9.069997 9.021702 7.912346 6.702383 27 C 8.693038 9.599571 9.351456 8.128483 7.044645 28 C 10.075795 10.982463 10.709930 9.465120 8.405892 29 C 10.838906 11.845224 11.698921 10.508757 9.368175 30 C 10.323015 11.429365 11.445986 10.350492 9.120783 31 C 8.969693 10.099962 10.178105 9.135046 7.873457 32 H 7.941610 8.390482 8.112774 7.341034 6.832581 33 H 9.098847 10.063527 10.119923 9.215072 8.157194 34 H 5.100709 5.995094 5.839868 4.721991 3.527756 35 H 6.800804 8.069980 8.397398 7.540823 6.166302 36 H 2.928276 4.248909 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243793 9.035673 8.656312 7.381271 6.398760 42 H 11.916187 12.911450 12.736223 11.525477 10.406900 43 H 11.054679 12.213232 12.312799 11.263147 10.000798 44 H 7.088529 8.245614 8.554959 7.776862 6.541021 45 H 5.419317 6.517951 6.812216 6.091248 4.901664 46 H 6.433148 7.420163 7.299490 6.144464 4.914609 47 H 6.774074 7.930460 8.086532 7.124218 5.812748 48 H 7.825948 8.928225 8.927641 7.816065 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616425 5.599633 6.417025 7.180025 7.193868 33 H 3.148701 3.672824 4.081433 4.071324 3.593893 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294806 8.306129 9.593837 10.024558 9.210675 37 H 8.335391 9.139822 10.509627 11.159132 10.518783 38 H 10.049421 10.624570 12.009678 12.843067 12.381100 39 H 8.133775 8.164791 9.447009 10.583100 10.566907 40 H 5.881137 6.106778 7.445552 8.456889 8.301514 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991592 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732403 5.437924 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402027 48 H 2.662832 3.187474 3.923728 4.232045 3.844449 31 32 33 34 35 31 C 0.000000 32 H 6.461402 0.000000 33 H 3.094384 4.161930 0.000000 34 H 4.431121 5.027100 4.973601 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850983 8.752858 8.539072 5.212962 5.205185 37 H 9.142021 8.404830 9.278388 5.630770 6.814912 38 H 11.035624 9.150804 10.906248 7.019735 8.938905 39 H 9.428985 7.387136 9.488308 5.010007 8.078554 40 H 7.113619 6.460434 7.566483 2.739792 5.624300 41 H 3.368901 5.262062 4.237038 3.170741 4.520414 42 H 3.389606 7.959840 4.838294 6.929723 6.060565 43 H 2.135761 7.983220 4.096216 6.552580 4.572749 44 H 2.806687 5.154058 2.676425 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024886 46 H 4.246017 7.406212 6.245681 2.639174 3.062187 47 H 4.424280 8.587438 6.821969 3.870537 2.512197 48 H 3.062405 7.870333 5.725502 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305410 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301687 4.959123 4.305556 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801432 10.082439 7.315647 5.415754 42 H 11.087560 12.242257 13.914600 11.558293 9.475452 43 H 9.723636 11.167266 13.133745 11.531770 9.223252 44 H 6.023675 7.103604 9.054946 8.290244 6.096503 45 H 4.826184 5.526005 7.338639 6.660569 4.587168 46 H 5.803034 6.868177 8.444829 6.372295 4.036967 47 H 5.371082 6.958194 8.858600 7.544212 5.157732 48 H 6.700419 8.105694 9.917318 8.081541 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986478 4.529722 0.000000 45 H 4.562574 7.194422 6.082956 1.772368 0.000000 46 H 3.490505 6.393065 6.056205 4.762104 4.404146 47 H 4.891492 6.870118 5.981903 4.903616 4.822735 48 H 3.550661 5.128919 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564505236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000020 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2812 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2854 2395. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000087 0.000000649 0.000000199 2 9 0.000000293 0.000001090 0.000000660 3 9 -0.000000367 0.000000474 -0.000000054 4 8 -0.000000182 0.000000014 -0.000000147 5 7 0.000000829 0.000000010 0.000000238 6 7 0.000000715 -0.000000607 0.000000429 7 7 0.000000713 -0.000000448 0.000000355 8 7 -0.000000276 0.000000048 -0.000000057 9 7 -0.000000435 -0.000002072 -0.000001124 10 6 0.000000839 -0.000000870 0.000000368 11 6 0.000000823 0.000000068 0.000000551 12 6 0.000000440 0.000000091 0.000000401 13 6 0.000000108 0.000000290 0.000000172 14 6 -0.000000145 0.000000637 0.000000143 15 6 -0.000000547 0.000000767 -0.000000097 16 6 0.000000003 0.000000417 0.000000044 17 6 0.000000018 0.000000188 0.000000032 18 6 -0.000000132 -0.000000162 -0.000000130 19 6 -0.000000389 -0.000001754 -0.000000960 20 6 -0.000000230 -0.000000513 -0.000000319 21 6 -0.000000058 -0.000000717 -0.000000403 22 6 -0.000000117 -0.000001101 -0.000000566 23 6 -0.000000394 -0.000001287 -0.000000764 24 6 -0.000000481 -0.000001142 -0.000000804 25 6 -0.000000384 -0.000000776 -0.000000529 26 6 0.000000021 0.000000567 0.000000249 27 6 -0.000000165 0.000000424 0.000000039 28 6 -0.000000159 0.000000592 0.000000144 29 6 -0.000000055 0.000000994 0.000000354 30 6 0.000000132 0.000001141 0.000000501 31 6 0.000000186 0.000000906 0.000000490 32 1 0.000000961 -0.000001057 0.000000245 33 1 0.000000898 0.000000194 0.000000758 34 1 -0.000000195 -0.000000092 -0.000000156 35 1 -0.000000027 0.000000899 0.000000348 36 1 -0.000000003 0.000000150 0.000000073 37 1 0.000000057 -0.000000534 -0.000000178 38 1 -0.000000040 -0.000001247 -0.000000539 39 1 -0.000000603 -0.000001323 -0.000000929 40 1 -0.000000503 -0.000000616 -0.000000587 41 1 -0.000000274 0.000000136 -0.000000148 42 1 -0.000000065 0.000001130 0.000000404 43 1 0.000000238 0.000001413 0.000000735 44 1 0.000000605 0.000000444 0.000000571 45 1 0.000000480 0.000000044 0.000000377 46 1 -0.000000726 0.000000547 -0.000000288 47 1 -0.000000719 0.000000997 -0.000000094 48 1 -0.000000599 0.000000996 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000039 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= -8.19D-12 DEPred=-1.21D-11 R= 6.74D-01 Trust test= 6.74D-01 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.25765770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00079 D121 3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000022 0.000004 NO Predicted change in Energy=-8.573994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976751 6.695598 2 9 0 -1.994332 10.815296 2.800160 3 9 0 2.387438 9.359507 -0.035672 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111717 11.204395 5.090343 6 7 0 2.122925 10.931874 5.939916 7 7 0 2.690430 12.624092 4.552354 8 7 0 -0.489787 7.380847 6.490491 9 7 0 3.765617 4.212180 11.970149 10 6 0 3.042696 11.808002 5.577966 11 6 0 1.467057 12.210283 4.272050 12 6 0 -0.110324 10.433973 5.116348 13 6 0 -0.055211 9.193690 4.184461 14 6 0 -1.352946 8.342990 4.379185 15 6 0 -1.366346 7.119117 3.456259 16 6 0 -1.476123 7.894297 5.808609 17 6 0 -2.183972 7.277374 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980439 4.692232 11.259922 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115409 6.360096 10.059239 22 6 0 0.815455 5.786420 10.908636 23 6 0 2.015154 5.281923 10.387160 24 6 0 2.268652 5.359958 9.011456 25 6 0 1.327996 5.932999 8.170795 26 6 0 0.069229 9.646552 2.735066 27 6 0 1.185629 9.289129 1.978594 28 6 0 1.300305 9.719492 0.666066 29 6 0 0.336651 10.505362 0.054534 30 6 0 -0.781839 10.868902 0.796898 31 6 0 -0.894625 10.438573 2.108514 32 1 0 4.000348 11.863030 6.078362 33 1 0 0.811834 12.606953 3.509000 34 1 0 0.897435 7.979329 5.329612 35 1 0 -2.211482 8.977550 4.142627 36 1 0 -2.733963 7.070050 8.957438 37 1 0 -1.029292 6.766736 10.479634 38 1 0 0.623724 5.733878 11.974878 39 1 0 3.197004 4.969305 8.608653 40 1 0 1.518822 5.987090 7.104857 41 1 0 1.958423 8.674990 2.423762 42 1 0 0.460290 10.822972 -0.974646 43 1 0 -1.568517 11.481841 0.371004 44 1 0 -0.941634 11.084347 4.839497 45 1 0 -0.251106 10.109704 6.148898 46 1 0 -0.485585 6.498866 3.638248 47 1 0 -2.260921 6.517501 3.635830 48 1 0 -1.365833 7.427484 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441513 3.878644 5.595276 2.844492 0.000000 6 N 5.931753 5.179137 6.184655 3.081329 1.348549 7 N 7.626893 5.318732 5.639087 4.496315 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375471 9 N 9.342770 12.683329 13.135223 9.003733 10.161987 10 C 7.212072 5.837236 6.159337 4.060719 2.081057 11 C 6.590529 4.011691 5.246951 3.809301 1.344500 12 C 4.083906 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845523 3.002830 5.874925 2.437470 3.842909 15 C 3.712539 3.806123 5.594982 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972829 5.919997 18 C 2.540625 6.346886 8.769923 4.068077 5.337964 19 C 8.183118 11.567534 12.236240 7.969786 9.163193 20 C 3.979654 7.629975 9.466837 4.744395 6.048689 21 C 4.695208 8.722006 10.824414 6.068585 7.047198 22 C 6.069209 9.946450 11.619637 6.954561 7.955800 23 C 6.759192 10.210620 11.198246 6.756733 7.996758 24 C 6.292589 9.301287 9.892473 5.598787 7.132396 25 C 4.977815 7.982381 8.955974 4.460830 6.109302 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670624 29 C 7.835508 3.614969 2.350925 4.945901 5.142834 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602347 1.352646 4.066185 3.684650 3.674670 32 H 7.999577 6.912347 6.800773 4.784152 3.123166 33 H 6.771549 3.403976 5.058966 4.300376 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241021 35 H 2.843640 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036574 6.843719 37 H 4.419060 8.734784 11.356415 6.572842 7.302136 38 H 6.765843 10.809739 12.669222 7.976864 8.806901 39 H 7.118190 9.739824 9.729009 5.785625 7.456760 40 H 4.922033 7.360995 7.944486 3.609841 5.607520 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990265 6.111786 43 H 7.364435 2.554682 4.507690 5.765478 5.434408 44 H 4.146595 2.310726 6.150209 3.359381 2.072097 45 H 3.494406 3.840669 6.765620 2.719066 2.043569 46 H 4.204349 4.648685 5.471308 2.622579 5.177060 47 H 3.462169 4.386394 6.569944 3.940151 5.954600 48 H 4.608857 3.467871 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442881 6.431312 0.000000 9 N 9.176951 11.266764 7.627291 0.000000 10 C 1.320828 1.357194 5.736797 9.953850 0.000000 11 C 2.201424 1.321532 5.663406 11.336391 2.085638 12 C 2.431784 3.599851 3.369546 10.035348 3.470243 13 C 3.293507 4.409257 2.965304 10.001555 4.286434 14 C 4.606505 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169136 10.357299 6.776942 16 C 4.711398 6.427231 1.304397 8.888105 5.982475 17 C 6.029913 8.036487 2.305430 7.756006 7.345660 18 C 5.242476 7.366267 1.377543 6.858405 6.548460 19 C 8.244449 10.391823 6.482176 1.162487 9.106190 20 C 5.631030 7.867935 2.461142 5.389728 6.855037 21 C 6.548291 8.799782 3.730691 4.829853 7.728849 22 C 7.271407 9.522164 4.875024 3.508347 8.344824 23 C 7.191074 9.402575 5.085690 2.591201 8.171530 24 C 6.364106 8.533999 4.248323 3.508869 7.346106 25 C 5.531500 7.727876 2.867756 4.830973 6.646700 26 C 4.017560 4.363367 4.421440 11.335009 4.647091 27 C 4.389671 4.473326 5.177429 11.500562 4.769581 28 C 5.473579 5.047017 6.526685 12.813685 5.614674 29 C 6.165258 5.500879 7.201883 13.904812 6.287118 30 C 5.906967 5.407475 6.683474 13.777984 6.194158 31 C 4.901898 4.858134 5.358667 12.559366 5.423554 32 H 2.100222 2.150303 6.357761 9.659387 1.081906 33 H 3.230202 2.148954 6.155947 12.279580 3.145742 34 H 3.254508 5.039125 1.905310 8.155649 4.395744 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899890 8.926152 3.349440 7.712871 8.199927 37 H 6.920541 9.125656 4.072034 5.633697 8.125380 38 H 8.104784 10.336353 5.833602 3.491000 9.146961 39 H 6.620274 8.677900 4.888208 3.492308 7.481754 40 H 5.115948 7.206785 2.520817 5.645304 6.207786 41 H 4.181379 4.545563 4.920043 10.691871 4.576070 42 H 7.112481 6.226177 8.275212 14.906222 7.111669 43 H 6.703879 6.076763 7.445128 14.691532 6.962911 44 H 3.259708 3.955395 4.079934 10.964994 4.116297 45 H 2.521044 4.186136 2.760491 9.208790 3.749575 46 H 5.635030 6.959961 2.985498 9.629238 6.663197 47 H 6.634275 7.914944 3.468626 10.540139 7.738840 48 H 6.076771 6.932285 4.175760 11.318395 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207030 4.782693 4.811566 3.912246 4.669242 18 C 6.669696 4.379740 4.263791 3.667442 4.342919 19 C 10.375056 8.959013 8.918545 8.913519 9.256429 20 C 7.386589 5.359563 5.275883 4.929713 5.473905 21 C 8.379764 6.405363 6.522721 6.142181 6.763158 22 C 9.259313 7.483810 7.588285 7.339738 7.878722 23 C 9.257276 7.670902 7.619830 7.537241 7.927624 24 C 8.368481 6.824736 6.587694 6.593359 6.867901 25 C 7.390795 5.626471 5.332562 5.231808 5.558165 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724552 3.582690 2.532715 3.619721 3.661287 28 C 4.385769 4.722856 3.806966 4.766733 4.653832 29 C 4.687431 5.082012 4.350900 5.121834 5.092993 30 C 4.351266 4.392920 3.848365 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585859 4.860542 5.904540 34 H 4.398168 2.662018 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125480 5.740508 5.870849 4.948534 5.668841 37 H 8.625431 6.561857 6.816754 6.309105 7.040282 38 H 10.098940 8.346805 8.551131 8.270988 8.856982 39 H 8.615718 7.279918 6.927900 7.069102 7.210618 40 H 6.837808 5.136444 4.613955 4.607234 4.787269 41 H 4.019441 3.824102 2.724671 3.859931 3.813250 42 H 5.519604 6.130019 5.434767 6.172652 6.057066 43 H 4.996349 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810000 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715869 1.402410 22 C 5.975346 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749115 10.280740 6.755625 27 C 4.868213 7.229869 6.544557 10.511701 7.359633 28 C 6.122551 8.522672 7.897233 11.845927 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869204 8.214725 7.958900 12.719311 9.088071 31 C 4.527934 6.853055 6.606900 11.479758 7.760381 32 H 6.768703 7.947572 7.061828 8.905567 7.158333 33 H 5.721195 7.616146 7.214116 11.288156 8.079308 34 H 2.422901 4.170343 3.155135 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825922 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881622 4.632053 2.674491 3.407309 40 H 3.779867 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264540 9.746004 6.892771 42 H 7.638022 10.050822 9.622082 13.914805 10.608963 43 H 6.515102 8.776845 8.662128 13.614710 9.866077 44 H 3.376577 5.133014 5.001291 9.872369 6.121694 45 H 2.554308 3.921053 3.532124 8.118772 4.475663 46 H 2.763849 4.791631 4.182425 8.565464 5.078068 47 H 2.689320 4.480380 4.393034 9.430283 5.579060 48 H 3.434345 5.703685 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029844 9.069990 9.021705 7.912359 6.702396 27 C 8.693030 9.599565 9.351460 8.128497 7.044660 28 C 10.075787 10.982457 10.709934 9.465134 8.405906 29 C 10.838898 11.845218 11.698925 10.508770 9.368188 30 C 10.323005 11.429358 11.445988 10.350503 9.120795 31 C 8.969682 10.099953 10.178106 9.135057 7.873468 32 H 7.941607 8.390487 8.112811 7.341101 6.832643 33 H 9.098826 10.063513 10.119938 9.215112 8.157231 34 H 5.100701 5.995088 5.839871 4.722004 3.527772 35 H 6.800800 8.069977 8.397398 7.540826 6.166306 36 H 2.928280 4.248911 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243787 9.035668 8.656317 7.381286 6.398776 42 H 11.916179 12.911444 12.736226 11.525490 10.406913 43 H 11.054669 12.213224 12.312801 11.263158 10.000809 44 H 7.088505 8.245595 8.554957 7.776877 6.541036 45 H 5.419294 6.517933 6.812215 6.091265 4.901683 46 H 6.433150 7.420164 7.299484 6.144452 4.914597 47 H 6.774082 7.930465 8.086528 7.124204 5.812734 48 H 7.825949 8.928224 8.927636 7.816057 6.534590 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616413 5.599617 6.417003 7.180002 7.193849 33 H 3.148716 3.672850 4.081459 4.071341 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294804 8.306129 9.593837 10.024556 9.210672 37 H 8.335371 9.139804 10.509610 11.159114 10.518763 38 H 10.049408 10.624559 12.009667 12.843055 12.381087 39 H 8.133796 8.164814 9.447033 10.583122 10.566927 40 H 5.881161 6.106804 7.445576 8.456912 8.301535 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321367 3.651434 4.732409 5.437930 5.220943 47 H 4.003989 4.723034 5.635119 5.956181 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461388 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027109 4.973616 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850980 8.752867 8.539054 5.212961 5.205185 37 H 9.142001 8.404801 9.278341 5.630754 6.814904 38 H 11.035610 9.150792 10.906220 7.019725 8.938901 39 H 9.429005 7.387230 9.488370 5.010028 8.078560 40 H 7.113641 6.460521 7.566546 2.739824 5.624306 41 H 3.368901 5.262048 4.237068 3.170741 4.520414 42 H 3.389606 7.959815 4.838311 6.929723 6.060564 43 H 2.135761 7.983201 4.096214 6.552579 4.572748 44 H 2.806689 5.154059 2.676416 3.641912 2.556704 45 H 4.104507 4.599346 3.786180 2.555166 3.024891 46 H 4.246021 7.406214 6.245697 2.639171 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062408 7.870328 5.725513 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305424 0.000000 38 H 4.707904 2.456626 0.000000 39 H 6.301678 4.959124 4.305556 0.000000 40 H 4.763511 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801417 10.082429 7.315672 5.415783 42 H 11.087559 12.242239 13.914588 11.558314 9.475475 43 H 9.723632 11.167246 13.133731 11.531790 9.223271 44 H 6.023659 7.103562 9.054917 8.290272 6.096535 45 H 4.826176 5.525964 7.338612 6.660598 4.587205 46 H 5.803037 6.868183 8.444832 6.372280 4.036947 47 H 5.371089 6.958210 8.858610 7.544191 5.157707 48 H 6.700422 8.105697 9.917319 8.081531 5.697117 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762102 4.404145 47 H 4.891495 6.870120 5.981905 4.903612 4.822736 48 H 3.550661 5.128923 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561750555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000016 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2758. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2411 2233. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000614 0.000000274 2 9 0.000000336 0.000001082 0.000000650 3 9 -0.000000334 0.000000456 -0.000000066 4 8 -0.000000078 -0.000000043 -0.000000056 5 7 0.000000511 -0.000000281 0.000000561 6 7 0.000000618 -0.000000483 0.000000081 7 7 0.000001213 -0.000000436 0.000000632 8 7 -0.000000148 0.000000016 -0.000000186 9 7 -0.000000461 -0.000002055 -0.000001148 10 6 0.000000884 -0.000000594 0.000000268 11 6 0.000000829 -0.000000211 0.000000564 12 6 0.000000473 0.000000259 0.000000389 13 6 -0.000000023 0.000000367 0.000000145 14 6 -0.000000171 0.000000640 0.000000139 15 6 -0.000000586 0.000000830 -0.000000063 16 6 -0.000000183 0.000000379 0.000000099 17 6 -0.000000121 0.000000173 0.000000041 18 6 -0.000000155 -0.000000056 -0.000000167 19 6 -0.000000377 -0.000001734 -0.000000950 20 6 -0.000000191 -0.000000544 -0.000000376 21 6 -0.000000115 -0.000000714 -0.000000306 22 6 -0.000000183 -0.000001117 -0.000000525 23 6 -0.000000289 -0.000001354 -0.000000760 24 6 -0.000000428 -0.000001142 -0.000000759 25 6 -0.000000402 -0.000000720 -0.000000607 26 6 -0.000000002 0.000000559 0.000000222 27 6 -0.000000156 0.000000399 0.000000061 28 6 -0.000000204 0.000000638 0.000000099 29 6 -0.000000035 0.000000967 0.000000362 30 6 0.000000126 0.000001127 0.000000565 31 6 0.000000130 0.000000935 0.000000460 32 1 0.000000895 -0.000001060 0.000000208 33 1 0.000000816 0.000000262 0.000000625 34 1 -0.000000116 -0.000000152 -0.000000151 35 1 -0.000000013 0.000000895 0.000000341 36 1 -0.000000024 0.000000170 0.000000035 37 1 0.000000067 -0.000000576 -0.000000177 38 1 -0.000000061 -0.000001262 -0.000000528 39 1 -0.000000585 -0.000001299 -0.000000943 40 1 -0.000000473 -0.000000592 -0.000000575 41 1 -0.000000270 0.000000123 -0.000000134 42 1 -0.000000069 0.000001133 0.000000404 43 1 0.000000245 0.000001414 0.000000729 44 1 0.000000594 0.000000442 0.000000611 45 1 0.000000481 0.000000012 0.000000322 46 1 -0.000000700 0.000000537 -0.000000278 47 1 -0.000000697 0.000001006 -0.000000097 48 1 -0.000000596 0.000000991 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000036 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= 7.73D-12 DEPred=-8.57D-12 R=-9.02D-01 Trust test=-9.02D-01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.92857088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 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 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.383290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976747 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387429 9.359496 -0.035676 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111724 11.204390 5.090345 6 7 0 2.122923 10.931869 5.939929 7 7 0 2.690453 12.624068 4.552355 8 7 0 -0.489790 7.380853 6.490492 9 7 0 3.765627 4.212198 11.970148 10 6 0 3.042704 11.807986 5.577979 11 6 0 1.467080 12.210266 4.272044 12 6 0 -0.110323 10.433977 5.116347 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342996 4.379187 15 6 0 -1.366355 7.119123 3.456260 16 6 0 -1.476127 7.894301 5.808610 17 6 0 -2.183975 7.277369 8.050631 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980447 4.692246 11.259921 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115423 6.360068 10.059235 22 6 0 0.815443 5.786395 10.908631 23 6 0 2.015159 5.281932 10.387159 24 6 0 2.268670 5.359997 9.011459 25 6 0 1.328011 5.933035 8.170799 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300298 9.719486 0.666063 29 6 0 0.336646 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000352 11.863010 6.078382 33 1 0 0.811867 12.606933 3.508983 34 1 0 0.897431 7.979331 5.329612 35 1 0 -2.211485 8.977558 4.142632 36 1 0 -2.733967 7.070043 8.957436 37 1 0 -1.029319 6.766679 10.479628 38 1 0 0.623701 5.733829 11.974870 39 1 0 3.197035 4.969372 8.608659 40 1 0 1.518848 5.987148 7.104864 41 1 0 1.958416 8.674983 2.423760 42 1 0 0.460284 10.822966 -0.974649 43 1 0 -1.568519 11.481843 0.371003 44 1 0 -0.941628 11.084356 4.839493 45 1 0 -0.251109 10.109709 6.148896 46 1 0 -0.485595 6.498871 3.638246 47 1 0 -2.260931 6.517509 3.635833 48 1 0 -1.365844 7.427491 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441520 3.878649 5.595279 2.844487 0.000000 6 N 5.931753 5.179143 6.184673 3.081331 1.348549 7 N 7.626901 5.318744 5.639085 4.496302 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375465 9 N 9.342771 12.683327 13.135217 9.003729 10.161970 10 C 7.212074 5.837245 6.159351 4.060714 2.081057 11 C 6.590541 4.011700 5.246941 3.809286 1.344500 12 C 4.083915 3.009920 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712534 3.806121 5.594979 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972830 5.920001 18 C 2.540625 6.346889 8.769921 4.068076 5.337962 19 C 8.183119 11.567532 12.236234 7.969782 9.163177 20 C 3.979654 7.629976 9.466835 4.744393 6.048683 21 C 4.695207 8.722017 10.824420 6.068593 7.047213 22 C 6.069208 9.946459 11.619641 6.954568 7.955810 23 C 6.759193 10.210619 11.198242 6.756730 7.996746 24 C 6.292590 9.301277 9.892459 5.598773 7.132361 25 C 4.977817 7.982371 8.955961 4.460815 6.109268 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999576 6.912356 6.800795 4.784150 3.123167 33 H 6.771567 3.403987 5.058939 4.300358 2.134888 34 H 4.096397 4.775264 5.736834 0.977344 3.241014 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036575 6.843724 37 H 4.419059 8.734804 11.356429 6.572859 7.302172 38 H 6.765842 10.809753 12.669231 7.976875 8.806923 39 H 7.118192 9.739807 9.728987 5.785603 7.456709 40 H 4.922036 7.360976 7.944462 3.609811 5.607463 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111792 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146611 2.310725 6.150206 3.359381 2.072098 45 H 3.494412 3.840666 6.765622 2.719068 2.043568 46 H 4.204344 4.648683 5.471302 2.622580 5.177058 47 H 3.462161 4.386394 6.569941 3.940152 5.954600 48 H 4.608853 3.467868 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442871 6.431301 0.000000 9 N 9.176928 11.266731 7.627291 0.000000 10 C 1.320828 1.357194 5.736785 9.953816 0.000000 11 C 2.201424 1.321532 5.663399 11.336367 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293510 4.409254 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925572 3.169138 10.357304 6.776941 16 C 4.711393 6.427229 1.304398 8.888105 5.982471 17 C 6.029909 8.036491 2.305430 7.756008 7.345657 18 C 5.242467 7.366261 1.377543 6.858406 6.548450 19 C 8.244427 10.391793 6.482176 1.162487 9.106158 20 C 5.631017 7.867922 2.461142 5.389728 6.855020 21 C 6.548301 8.799794 3.730694 4.829853 7.728858 22 C 7.271411 9.522169 4.875026 3.508347 8.344825 23 C 7.191054 9.402549 5.085691 2.591201 8.171502 24 C 6.364063 8.533946 4.248321 3.508869 7.346052 25 C 5.531456 7.727827 2.867753 4.830974 6.646649 26 C 4.017570 4.363368 4.421439 11.335005 4.647099 27 C 4.389685 4.473324 5.177428 11.500557 4.769592 28 C 5.473595 5.047018 6.526683 12.813680 5.614688 29 C 6.165273 5.500886 7.201882 13.904807 6.287134 30 C 5.906979 5.407486 6.683473 13.777980 6.194172 31 C 4.901907 4.858142 5.358666 12.559363 5.423565 32 H 2.100222 2.150303 6.357747 9.659345 1.081906 33 H 3.230202 2.148954 6.155942 12.279560 3.145742 34 H 3.254505 5.039111 1.905309 8.155646 4.395735 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899886 8.926157 3.349440 7.712874 8.199925 37 H 6.920571 9.125693 4.072039 5.633696 8.125411 38 H 8.104801 10.336373 5.833605 3.491000 9.146976 39 H 6.620212 8.677823 4.888205 3.492308 7.481677 40 H 5.115882 7.206710 2.520811 5.645303 6.207710 41 H 4.181392 4.545555 4.920040 10.691866 4.576077 42 H 7.112497 6.226186 8.275211 14.906217 7.111686 43 H 6.703890 6.076777 7.445128 14.691529 6.962926 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208789 3.749573 46 H 5.635032 6.959951 2.985502 9.629245 6.663195 47 H 6.634275 7.914941 3.468628 10.540145 7.738839 48 H 6.076776 6.932283 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965570 2.518982 1.503247 2.479215 17 C 7.207038 4.782701 4.811568 3.912245 4.669239 18 C 6.669694 4.379745 4.263792 3.667443 4.342919 19 C 10.375034 8.959009 8.918542 8.913519 9.256433 20 C 7.386582 5.359565 5.275883 4.929713 5.473907 21 C 8.379780 6.405381 6.522731 6.142184 6.763156 22 C 9.259322 7.483824 7.588293 7.339740 7.878722 23 C 9.257258 7.670900 7.619828 7.537241 7.927628 24 C 8.368439 6.824718 6.587683 6.593357 6.867909 25 C 7.390755 5.626452 5.332550 5.231806 5.558174 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582690 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351270 4.392920 3.848364 4.420314 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855835 3.585850 4.860541 5.904532 34 H 4.398154 2.662018 1.921868 2.469773 3.061721 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125490 5.740517 5.870852 4.948534 5.668837 37 H 8.625471 6.561891 6.816773 6.309112 7.040278 38 H 10.098963 8.346828 8.551144 8.270992 8.856980 39 H 8.615655 7.279888 6.927881 7.069098 7.210629 40 H 6.837744 5.136408 4.613930 4.607229 4.787283 41 H 4.019426 3.824103 2.724671 3.859930 3.813248 42 H 5.519604 6.130019 5.434766 6.172652 6.057063 43 H 4.996357 5.073721 4.697679 5.095525 5.347243 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069158 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755625 27 C 4.868212 7.229870 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845922 8.739209 29 C 6.573673 8.983932 8.545518 12.897391 9.538582 30 C 5.869204 8.214728 7.958902 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479756 7.760382 32 H 6.768696 7.947564 7.061814 8.905528 7.158312 33 H 5.721198 7.616160 7.214118 11.288138 8.079304 34 H 2.422901 4.170343 3.155134 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.745999 6.892769 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776849 8.662130 13.614708 9.866077 44 H 3.376585 5.133028 5.001300 9.872368 6.121700 45 H 2.554309 3.921061 3.532129 8.118771 4.475667 46 H 2.763849 4.791628 4.182426 8.565470 5.078071 47 H 2.689319 4.480374 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233749 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029853 9.069997 9.021702 7.912347 6.702384 27 C 8.693037 9.599571 9.351456 8.128484 7.044646 28 C 10.075794 10.982463 10.709931 9.465121 8.405893 29 C 10.838906 11.845224 11.698921 10.508758 9.368176 30 C 10.323014 11.429365 11.445986 10.350492 9.120784 31 C 8.969692 10.099961 10.178105 9.135046 7.873457 32 H 7.941610 8.390483 8.112776 7.341038 6.832586 33 H 9.098846 10.063526 10.119924 9.215074 8.157196 34 H 5.100708 5.995094 5.839869 4.721992 3.527757 35 H 6.800804 8.069979 8.397398 7.540823 6.166302 36 H 2.928276 4.248909 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409908 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243793 9.035672 8.656313 7.381272 6.398761 42 H 11.916186 12.911450 12.736223 11.525478 10.406901 43 H 11.054678 12.213231 12.312799 11.263148 10.000799 44 H 7.088528 8.245613 8.554959 7.776863 6.541022 45 H 5.419315 6.517949 6.812216 6.091249 4.901665 46 H 6.433148 7.420164 7.299489 6.144463 4.914608 47 H 6.774075 7.930460 8.086532 7.124217 5.812747 48 H 7.825949 8.928225 8.927641 7.816065 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616424 5.599632 6.417023 7.180023 7.193866 33 H 3.148702 3.672826 4.081435 4.071325 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100611 36 H 7.294806 8.306129 9.593837 10.024558 9.210675 37 H 8.335389 9.139820 10.509626 11.159131 10.518781 38 H 10.049420 10.624569 12.009678 12.843066 12.381099 39 H 8.133776 8.164792 9.447011 10.583102 10.566908 40 H 5.881138 6.106780 7.445553 8.456891 8.301515 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991592 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732404 5.437924 5.220939 47 H 4.003988 4.723032 5.635117 5.956178 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461401 0.000000 33 H 3.094385 4.161930 0.000000 34 H 4.431121 5.027101 4.973602 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850983 8.752859 8.539071 5.212962 5.205185 37 H 9.142020 8.404829 9.278385 5.630769 6.814912 38 H 11.035623 9.150804 10.906246 7.019734 8.938905 39 H 9.428987 7.387142 9.488312 5.010008 8.078554 40 H 7.113621 6.460440 7.566488 2.739794 5.624301 41 H 3.368901 5.262061 4.237041 3.170741 4.520414 42 H 3.389606 7.959838 4.838296 6.929723 6.060565 43 H 2.135761 7.983219 4.096216 6.552580 4.572749 44 H 2.806687 5.154058 2.676424 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024886 46 H 4.246018 7.406212 6.245682 2.639174 3.062187 47 H 4.424280 8.587438 6.821970 3.870537 2.512197 48 H 3.062405 7.870333 5.725503 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305411 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305556 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801431 10.082438 7.315648 5.415756 42 H 11.087560 12.242256 13.914599 11.558294 9.475454 43 H 9.723636 11.167265 13.133744 11.531772 9.223253 44 H 6.023674 7.103601 9.054944 8.290246 6.096505 45 H 4.826184 5.526002 7.338638 6.660571 4.587170 46 H 5.803034 6.868178 8.444829 6.372294 4.036966 47 H 5.371082 6.958195 8.858601 7.544211 5.157731 48 H 6.700419 8.105695 9.917318 8.081541 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762104 4.404146 47 H 4.891493 6.870118 5.981903 4.903616 4.822735 48 H 3.550661 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564206022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000015 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3587 1031. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 0.000000645 0.000000221 2 9 0.000000298 0.000001087 0.000000659 3 9 -0.000000361 0.000000473 -0.000000055 4 8 -0.000000155 0.000000004 -0.000000135 5 7 0.000000749 -0.000000058 0.000000288 6 7 0.000000729 -0.000000613 0.000000400 7 7 0.000000802 -0.000000494 0.000000470 8 7 -0.000000237 0.000000040 -0.000000075 9 7 -0.000000488 -0.000002040 -0.000001171 10 6 0.000000854 -0.000000765 0.000000288 11 6 0.000000838 0.000000069 0.000000532 12 6 0.000000438 0.000000114 0.000000392 13 6 0.000000086 0.000000291 0.000000168 14 6 -0.000000151 0.000000631 0.000000143 15 6 -0.000000556 0.000000780 -0.000000093 16 6 -0.000000037 0.000000418 0.000000046 17 6 -0.000000004 0.000000192 0.000000032 18 6 -0.000000141 -0.000000159 -0.000000118 19 6 -0.000000163 -0.000001887 -0.000000756 20 6 -0.000000215 -0.000000523 -0.000000312 21 6 -0.000000085 -0.000000691 -0.000000451 22 6 -0.000000260 -0.000001038 -0.000000512 23 6 -0.000000445 -0.000001261 -0.000000821 24 6 -0.000000455 -0.000001136 -0.000000952 25 6 -0.000000445 -0.000000743 -0.000000553 26 6 0.000000018 0.000000571 0.000000237 27 6 -0.000000160 0.000000421 0.000000039 28 6 -0.000000169 0.000000602 0.000000138 29 6 -0.000000051 0.000000988 0.000000358 30 6 0.000000133 0.000001137 0.000000509 31 6 0.000000175 0.000000912 0.000000487 32 1 0.000000934 -0.000001070 0.000000236 33 1 0.000000869 0.000000210 0.000000733 34 1 -0.000000194 -0.000000096 -0.000000156 35 1 -0.000000023 0.000000899 0.000000347 36 1 -0.000000000 0.000000157 0.000000059 37 1 0.000000083 -0.000000534 -0.000000174 38 1 -0.000000022 -0.000001246 -0.000000505 39 1 -0.000000579 -0.000001351 -0.000000924 40 1 -0.000000499 -0.000000631 -0.000000573 41 1 -0.000000273 0.000000135 -0.000000144 42 1 -0.000000065 0.000001131 0.000000404 43 1 0.000000238 0.000001413 0.000000734 44 1 0.000000605 0.000000441 0.000000576 45 1 0.000000482 0.000000038 0.000000379 46 1 -0.000000719 0.000000544 -0.000000286 47 1 -0.000000714 0.000000999 -0.000000095 48 1 -0.000000598 0.000000994 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000606 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 0.000000047 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= 2.86D-11 DEPred=-7.38D-12 R=-3.88D+00 Trust test=-3.88D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-4.36517158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.843391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976751 6.695597 2 9 0 -1.994333 10.815293 2.800159 3 9 0 2.387444 9.359514 -0.035669 4 8 0 1.081010 8.426307 4.480075 5 7 0 1.111713 11.204396 5.090344 6 7 0 2.122925 10.931874 5.939913 7 7 0 2.690419 12.624101 4.552358 8 7 0 -0.489787 7.380844 6.490489 9 7 0 3.765615 4.212176 11.970149 10 6 0 3.042692 11.808007 5.577965 11 6 0 1.467047 12.210290 4.272056 12 6 0 -0.110326 10.433971 5.116349 13 6 0 -0.055210 9.193688 4.184461 14 6 0 -1.352945 8.342987 4.379183 15 6 0 -1.366342 7.119114 3.456257 16 6 0 -1.476123 7.894294 5.808607 17 6 0 -2.183970 7.277376 8.050632 18 6 0 -0.864727 7.031732 7.769225 19 6 0 2.980438 4.692228 11.259922 20 6 0 0.122833 6.437033 8.679356 21 6 0 -0.115399 6.360116 10.059241 22 6 0 0.815464 5.786440 10.908638 23 6 0 2.015153 5.281921 10.387160 24 6 0 2.268642 5.359935 9.011452 25 6 0 1.327987 5.932978 8.170791 26 6 0 0.069230 9.646552 2.735067 27 6 0 1.185632 9.289132 1.978595 28 6 0 1.300309 9.719497 0.666068 29 6 0 0.336655 10.505365 0.054536 30 6 0 -0.781837 10.868903 0.796899 31 6 0 -0.894624 10.438572 2.108514 32 1 0 4.000345 11.863035 6.078358 33 1 0 0.811820 12.606962 3.509010 34 1 0 0.897436 7.979327 5.329611 35 1 0 -2.211481 8.977545 4.142625 36 1 0 -2.733960 7.070053 8.957439 37 1 0 -1.029274 6.766774 10.479637 38 1 0 0.623741 5.733914 11.974883 39 1 0 3.196986 4.969266 8.608647 40 1 0 1.518805 5.987053 7.104852 41 1 0 1.958427 8.674994 2.423764 42 1 0 0.460294 10.822977 -0.974644 43 1 0 -1.568516 11.481841 0.371004 44 1 0 -0.941638 11.084343 4.839498 45 1 0 -0.251107 10.109700 6.148898 46 1 0 -0.485581 6.498864 3.638247 47 1 0 -2.260916 6.517497 3.635826 48 1 0 -1.365827 7.427481 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916601 0.000000 3 F 8.710066 5.418595 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441509 3.878643 5.595274 2.844494 0.000000 6 N 5.931751 5.179136 6.184648 3.081327 1.348549 7 N 7.626888 5.318730 5.639088 4.496320 2.190275 8 N 2.553697 5.260953 7.401644 2.757202 4.375472 9 N 9.342770 12.683329 13.135224 9.003733 10.161990 10 C 7.212069 5.837234 6.159331 4.060720 2.081057 11 C 6.590523 4.011689 5.246956 3.809307 1.344500 12 C 4.083901 3.009921 5.825513 2.419678 1.444856 13 C 4.031215 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712542 3.806123 5.594984 2.957447 5.049805 16 C 1.734592 4.225107 7.157484 2.930352 4.262577 17 C 1.713029 6.334057 9.519526 4.972828 5.919993 18 C 2.540625 6.346885 8.769923 4.068076 5.337962 19 C 8.183118 11.567534 12.236240 7.969787 9.163195 20 C 3.979654 7.629974 9.466838 4.744394 6.048689 21 C 4.695208 8.721998 10.824409 6.068578 7.047182 22 C 6.069209 9.946444 11.619632 6.954556 7.955788 23 C 6.759192 10.210620 11.198247 6.756733 7.996760 24 C 6.292588 9.301292 9.892479 5.598793 7.132411 25 C 4.977814 7.982386 8.955981 4.460838 6.109319 26 C 5.260944 2.372442 3.624015 2.357488 3.010146 27 C 6.418413 3.621645 2.346607 2.648172 3.654680 28 C 7.588211 4.075509 1.343088 4.033246 4.670622 29 C 7.835508 3.614969 2.350925 4.945901 5.142832 30 C 6.922657 2.342237 3.607737 4.796067 4.704441 31 C 5.602345 1.352646 4.066184 3.684650 3.674669 32 H 7.999576 6.912344 6.800764 4.784153 3.123166 33 H 6.771541 3.403975 5.058978 4.300384 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241023 35 H 2.843640 2.286194 6.225283 3.355329 4.111040 36 H 2.447689 7.244719 10.599358 6.036573 6.843713 37 H 4.419061 8.734771 11.356404 6.572830 7.302108 38 H 6.765843 10.809730 12.669214 7.976855 8.806881 39 H 7.118189 9.739833 9.729021 5.785638 7.456786 40 H 4.922031 7.361006 7.944499 3.609859 5.607551 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869204 4.502709 2.595631 5.990264 6.111784 43 H 7.364434 2.554682 4.507690 5.765478 5.434407 44 H 4.146588 2.310727 6.150209 3.359381 2.072097 45 H 3.494401 3.840670 6.765619 2.719066 2.043569 46 H 4.204351 4.648686 5.471311 2.622579 5.177061 47 H 3.462173 4.386394 6.569946 3.940150 5.954601 48 H 4.608860 3.467872 4.877595 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442883 6.431315 0.000000 9 N 9.176955 11.266772 7.627291 0.000000 10 C 1.320828 1.357194 5.736800 9.953857 0.000000 11 C 2.201424 1.321532 5.663409 11.336396 2.085638 12 C 2.431784 3.599852 3.369545 10.035348 3.470243 13 C 3.293505 4.409259 2.965304 10.001555 4.286434 14 C 4.606504 5.891241 2.475555 10.044203 5.724077 15 C 5.734167 6.925578 3.169135 10.357298 6.776942 16 C 4.711398 6.427232 1.304397 8.888105 5.982476 17 C 6.029911 8.036483 2.305430 7.756006 7.345658 18 C 5.242476 7.366267 1.377543 6.858406 6.548461 19 C 8.244453 10.391830 6.482176 1.162487 9.106196 20 C 5.631031 7.867936 2.461142 5.389728 6.855039 21 C 6.548276 8.799766 3.730689 4.829853 7.728834 22 C 7.271395 9.522152 4.875023 3.508347 8.344812 23 C 7.191077 9.402580 5.085690 2.591201 8.171535 24 C 6.364125 8.534022 4.248324 3.508870 7.346129 25 C 5.531519 7.727899 2.867757 4.830974 6.646723 26 C 4.017556 4.363368 4.421440 11.335010 4.647088 27 C 4.389665 4.473328 5.177430 11.500562 4.769577 28 C 5.473572 5.047017 6.526685 12.813686 5.614668 29 C 6.165252 5.500878 7.201884 13.904813 6.287112 30 C 5.906962 5.407473 6.683474 13.777984 6.194153 31 C 4.901895 4.858132 5.358667 12.559367 5.423551 32 H 2.100222 2.150303 6.357765 9.659396 1.081906 33 H 3.230202 2.148954 6.155949 12.279585 3.145742 34 H 3.254508 5.039131 1.905310 8.155650 4.395747 35 H 5.082983 6.123224 3.320565 10.940958 6.138244 36 H 6.899888 8.926146 3.349440 7.712870 8.199924 37 H 6.920513 9.125625 4.072030 5.633698 8.125350 38 H 8.104764 10.336330 5.833601 3.491000 9.146938 39 H 6.620306 8.677937 4.888210 3.492308 7.481792 40 H 5.115984 7.206824 2.520820 5.645304 6.207827 41 H 4.181372 4.545567 4.920043 10.691872 4.576067 42 H 7.112475 6.226175 8.275212 14.906223 7.111663 43 H 6.703875 6.076760 7.445128 14.691532 6.962906 44 H 3.259709 3.955394 4.079932 10.964993 4.116297 45 H 2.521046 4.186135 2.760491 9.208789 3.749576 46 H 5.635028 6.959965 2.985497 9.629236 6.663198 47 H 6.634275 7.914946 3.468626 10.540138 7.738841 48 H 6.076768 6.932287 4.175759 11.318394 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380063 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883341 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965566 2.518981 1.503247 2.479215 17 C 7.207025 4.782688 4.811564 3.912246 4.669245 18 C 6.669694 4.379737 4.263790 3.667442 4.342919 19 C 10.375060 8.959013 8.918545 8.913519 9.256428 20 C 7.386589 5.359561 5.275882 4.929713 5.473905 21 C 8.379748 6.405349 6.522714 6.142179 6.763161 22 C 9.259300 7.483799 7.588279 7.339736 7.878724 23 C 9.257279 7.670901 7.619829 7.537241 7.927623 24 C 8.368500 6.824745 6.587700 6.593361 6.867897 25 C 7.390813 5.626482 5.332569 5.231810 5.558162 26 C 3.299845 2.514513 1.523586 2.534755 2.994817 27 C 3.724557 3.582690 2.532715 3.619721 3.661288 28 C 4.385772 4.722855 3.806966 4.766734 4.653833 29 C 4.687433 5.082011 4.350900 5.121835 5.092995 30 C 4.351267 4.392920 3.848365 4.420314 4.634086 31 C 3.660245 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211505 6.628396 7.627681 33 H 1.081162 2.855833 3.585863 4.860544 5.904545 34 H 4.398173 2.662018 1.921868 2.469772 3.061717 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125473 5.740503 5.870847 4.948534 5.668844 37 H 8.625401 6.561833 6.816741 6.309101 7.040286 38 H 10.098918 8.346788 8.551122 8.270986 8.856986 39 H 8.615750 7.279935 6.927911 7.069104 7.210613 40 H 6.837842 5.136466 4.613969 4.607238 4.787262 41 H 4.019447 3.824102 2.724671 3.859931 3.813252 42 H 5.519606 6.130019 5.434766 6.172653 6.057068 43 H 4.996348 5.073721 4.697679 5.095524 5.347246 44 H 2.718733 1.091196 2.188470 2.809999 4.220992 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069173 4.220269 2.783100 2.168432 1.092506 47 H 6.834500 4.706990 3.511145 2.170116 1.092910 48 H 5.863056 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715870 1.402410 22 C 5.975344 4.403146 3.772229 2.451084 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942217 3.762451 2.451143 2.423824 25 C 4.158089 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240604 5.749114 10.280740 6.755624 27 C 4.868213 7.229869 6.544556 10.511702 7.359633 28 C 6.122552 8.522671 7.897233 11.845927 8.739210 29 C 6.573673 8.983930 8.545517 12.897396 9.538583 30 C 5.869203 8.214724 7.958900 12.719311 9.088071 31 C 4.527934 6.853053 6.606898 11.479759 7.760380 32 H 6.768705 7.947571 7.061830 8.905576 7.158336 33 H 5.721195 7.616139 7.214113 11.288160 8.079307 34 H 2.422900 4.170342 3.155134 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825920 2.737537 2.728299 4.581525 2.162659 38 H 6.862917 5.066090 4.646227 2.674004 3.406726 39 H 6.183362 5.881619 4.632053 2.674491 3.407310 40 H 3.779869 4.033606 2.685884 4.591029 2.151809 41 H 4.884955 7.125618 6.264540 9.746005 6.892772 42 H 7.638022 10.050821 9.622082 13.914805 10.608963 43 H 6.515102 8.776843 8.662127 13.614711 9.866076 44 H 3.376575 5.133007 5.001286 9.872368 6.121690 45 H 2.554307 3.921047 3.532120 8.118771 4.475660 46 H 2.763849 4.791633 4.182425 8.565463 5.078068 47 H 2.689321 4.480384 4.393036 9.430283 5.579061 48 H 3.434345 5.703687 5.399192 10.233744 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029837 9.069984 9.021704 7.912364 6.702403 27 C 8.693023 9.599560 9.351460 8.128504 7.044667 28 C 10.075781 10.982452 10.709935 9.465140 8.405912 29 C 10.838891 11.845212 11.698925 10.508776 9.368194 30 C 10.322998 11.429352 11.445988 10.350509 9.120801 31 C 8.969675 10.099947 10.178106 9.135063 7.873474 32 H 7.941592 8.390476 8.112818 7.341127 6.832668 33 H 9.098810 10.063500 10.119940 9.215129 8.157248 34 H 5.100694 5.995083 5.839871 4.722010 3.527779 35 H 6.800797 8.069975 8.397398 7.540828 6.166308 36 H 2.928283 4.248912 5.272153 5.287102 4.290824 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243781 9.035663 8.656317 7.381293 6.398783 42 H 11.916172 12.911439 12.736226 11.525496 10.406919 43 H 11.054662 12.213218 12.312801 11.263163 10.000814 44 H 7.088491 8.245583 8.554955 7.776885 6.541045 45 H 5.419278 6.517920 6.812213 6.091274 4.901693 46 H 6.433153 7.420166 7.299482 6.144447 4.914592 47 H 6.774088 7.930470 8.086527 7.124198 5.812727 48 H 7.825951 8.928225 8.927635 7.816054 6.534586 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616409 5.599611 6.416995 7.179994 7.193843 33 H 3.148723 3.672860 4.081470 4.071349 3.593903 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294802 8.306129 9.593837 10.024556 9.210671 37 H 8.335359 9.139793 10.509598 11.159102 10.518750 38 H 10.049399 10.624550 12.009658 12.843046 12.381078 39 H 8.133807 8.164826 9.447044 10.583133 10.566938 40 H 5.881175 6.106819 7.445590 8.456924 8.301547 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930177 4.986493 4.051489 45 H 3.459966 4.486533 5.711442 6.135411 5.431571 46 H 3.321369 3.651437 4.732412 5.437932 5.220945 47 H 4.003990 4.723036 5.635121 5.956182 5.402029 48 H 2.662835 3.187477 3.923732 4.232050 3.844454 31 32 33 34 35 31 C 0.000000 32 H 6.461384 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027111 4.973623 0.000000 35 H 2.829544 7.117576 4.765971 3.474297 0.000000 36 H 7.850978 8.752865 8.539046 5.212960 5.205185 37 H 9.141988 8.404772 9.278312 5.630743 6.814899 38 H 11.035601 9.150769 10.906198 7.019717 8.938898 39 H 9.429015 7.387273 9.488399 5.010038 8.078563 40 H 7.113653 6.460564 7.566578 2.739842 5.624310 41 H 3.368901 5.262042 4.237079 3.170741 4.520415 42 H 3.389606 7.959806 4.838318 6.929723 6.060564 43 H 2.135761 7.983195 4.096215 6.552580 4.572747 44 H 2.806690 5.154059 2.676413 3.641912 2.556703 45 H 4.104507 4.599348 3.786178 2.555166 3.024892 46 H 4.246022 7.406213 6.245704 2.639170 3.062187 47 H 4.424282 8.587440 6.821977 3.870535 2.512196 48 H 3.062409 7.870326 5.725519 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305433 0.000000 38 H 4.707908 2.456627 0.000000 39 H 6.301674 4.959124 4.305557 0.000000 40 H 4.763505 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801406 10.082420 7.315684 5.415798 42 H 11.087559 12.242228 13.914579 11.558325 9.475487 43 H 9.723630 11.167233 13.133722 11.531800 9.223283 44 H 6.023651 7.103538 9.054900 8.290287 6.096554 45 H 4.826170 5.525939 7.338594 6.660614 4.587227 46 H 5.803040 6.868188 8.444835 6.372272 4.036937 47 H 5.371094 6.958220 8.858618 7.544181 5.157693 48 H 6.700425 8.105700 9.917321 8.081526 5.697111 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986483 4.529726 0.000000 45 H 4.562570 7.194422 6.082959 1.772368 0.000000 46 H 3.490513 6.393073 6.056210 4.762102 4.404144 47 H 4.891497 6.870122 5.981905 4.903611 4.822737 48 H 3.550662 5.128925 4.541801 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561411674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000028 0.000008 -0.000013 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2267 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2854 2395. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 0.000000618 0.000000270 2 9 0.000000360 0.000001073 0.000000649 3 9 -0.000000328 0.000000449 -0.000000067 4 8 -0.000000084 -0.000000042 -0.000000020 5 7 0.000000603 -0.000000187 0.000000589 6 7 0.000000571 -0.000000518 0.000000039 7 7 0.000001162 -0.000000381 0.000000542 8 7 -0.000000098 -0.000000016 -0.000000121 9 7 -0.000000415 -0.000002088 -0.000001104 10 6 0.000000875 -0.000000651 0.000000364 11 6 0.000000758 -0.000000289 0.000000519 12 6 0.000000497 0.000000291 0.000000382 13 6 -0.000000012 0.000000366 0.000000160 14 6 -0.000000164 0.000000614 0.000000125 15 6 -0.000000598 0.000000845 -0.000000064 16 6 -0.000000298 0.000000415 0.000000104 17 6 -0.000000087 0.000000171 0.000000027 18 6 -0.000000141 -0.000000049 -0.000000197 19 6 -0.000000548 -0.000001619 -0.000001105 20 6 -0.000000200 -0.000000531 -0.000000426 21 6 -0.000000078 -0.000000739 -0.000000257 22 6 -0.000000103 -0.000001157 -0.000000545 23 6 -0.000000255 -0.000001372 -0.000000760 24 6 -0.000000433 -0.000001149 -0.000000637 25 6 -0.000000378 -0.000000732 -0.000000579 26 6 0.000000001 0.000000552 0.000000216 27 6 -0.000000153 0.000000392 0.000000068 28 6 -0.000000209 0.000000651 0.000000079 29 6 -0.000000029 0.000000960 0.000000361 30 6 0.000000116 0.000001126 0.000000592 31 6 0.000000102 0.000000949 0.000000448 32 1 0.000000938 -0.000001054 0.000000230 33 1 0.000000855 0.000000256 0.000000651 34 1 -0.000000110 -0.000000146 -0.000000173 35 1 -0.000000011 0.000000900 0.000000340 36 1 -0.000000048 0.000000168 0.000000038 37 1 0.000000047 -0.000000584 -0.000000173 38 1 -0.000000071 -0.000001266 -0.000000555 39 1 -0.000000605 -0.000001278 -0.000000944 40 1 -0.000000461 -0.000000586 -0.000000579 41 1 -0.000000279 0.000000123 -0.000000131 42 1 -0.000000070 0.000001135 0.000000401 43 1 0.000000248 0.000001413 0.000000726 44 1 0.000000586 0.000000434 0.000000629 45 1 0.000000478 0.000000009 0.000000302 46 1 -0.000000694 0.000000537 -0.000000276 47 1 -0.000000692 0.000001005 -0.000000099 48 1 -0.000000596 0.000000985 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000048 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= -6.87D-11 DEPred=-1.84D-11 R= 3.73D+00 Trust test= 3.73D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-4.53006637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A59 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0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-1.914977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976747 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387429 9.359496 -0.035677 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111724 11.204389 5.090345 6 7 0 2.122922 10.931869 5.939930 7 7 0 2.690455 12.624067 4.552355 8 7 0 -0.489790 7.380853 6.490492 9 7 0 3.765627 4.212199 11.970148 10 6 0 3.042704 11.807985 5.577980 11 6 0 1.467082 12.210265 4.272044 12 6 0 -0.110323 10.433977 5.116346 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342996 4.379187 15 6 0 -1.366355 7.119123 3.456259 16 6 0 -1.476127 7.894301 5.808610 17 6 0 -2.183976 7.277369 8.050631 18 6 0 -0.864731 7.031733 7.769226 19 6 0 2.980447 4.692246 11.259921 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115423 6.360067 10.059235 22 6 0 0.815443 5.786395 10.908631 23 6 0 2.015159 5.281933 10.387159 24 6 0 2.268670 5.359998 9.011459 25 6 0 1.328011 5.933035 8.170798 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185622 9.289124 1.978591 28 6 0 1.300298 9.719486 0.666063 29 6 0 0.336646 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000351 11.863009 6.078385 33 1 0 0.811869 12.606932 3.508982 34 1 0 0.897431 7.979331 5.329612 35 1 0 -2.211485 8.977558 4.142631 36 1 0 -2.733967 7.070043 8.957436 37 1 0 -1.029320 6.766678 10.479627 38 1 0 0.623701 5.733829 11.974870 39 1 0 3.197035 4.969373 8.608659 40 1 0 1.518848 5.987149 7.104864 41 1 0 1.958415 8.674983 2.423759 42 1 0 0.460284 10.822966 -0.974649 43 1 0 -1.568519 11.481844 0.371003 44 1 0 -0.941628 11.084356 4.839492 45 1 0 -0.251110 10.109709 6.148895 46 1 0 -0.485595 6.498871 3.638246 47 1 0 -2.260931 6.517509 3.635833 48 1 0 -1.365845 7.427491 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441520 3.878649 5.595279 2.844487 0.000000 6 N 5.931752 5.179143 6.184674 3.081331 1.348549 7 N 7.626901 5.318745 5.639085 4.496301 2.190276 8 N 2.553697 5.260954 7.401641 2.757200 4.375464 9 N 9.342771 12.683327 13.135217 9.003728 10.161969 10 C 7.212073 5.837246 6.159353 4.060714 2.081057 11 C 6.590541 4.011701 5.246940 3.809285 1.344500 12 C 4.083915 3.009919 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712534 3.806121 5.594978 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972829 5.920001 18 C 2.540625 6.346889 8.769921 4.068076 5.337961 19 C 8.183119 11.567532 12.236234 7.969782 9.163176 20 C 3.979654 7.629976 9.466835 4.744393 6.048683 21 C 4.695207 8.722017 10.824420 6.068593 7.047213 22 C 6.069208 9.946458 11.619641 6.954568 7.955809 23 C 6.759193 10.210619 11.198241 6.756730 7.996744 24 C 6.292591 9.301277 9.892459 5.598773 7.132360 25 C 4.977817 7.982371 8.955960 4.460815 6.109267 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033247 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674676 32 H 7.999574 6.912357 6.800797 4.784150 3.123167 33 H 6.771567 3.403988 5.058936 4.300356 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241014 35 H 2.843642 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036575 6.843724 37 H 4.419059 8.734805 11.356430 6.572859 7.302172 38 H 6.765842 10.809753 12.669231 7.976875 8.806922 39 H 7.118193 9.739807 9.728986 5.785603 7.456707 40 H 4.922037 7.360976 7.944462 3.609810 5.607462 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990264 6.111793 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146612 2.310725 6.150206 3.359381 2.072098 45 H 3.494412 3.840665 6.765622 2.719068 2.043568 46 H 4.204344 4.648683 5.471302 2.622580 5.177057 47 H 3.462161 4.386394 6.569940 3.940152 5.954600 48 H 4.608853 3.467868 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442870 6.431300 0.000000 9 N 9.176926 11.266728 7.627291 0.000000 10 C 1.320828 1.357194 5.736784 9.953813 0.000000 11 C 2.201424 1.321533 5.663398 11.336365 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293510 4.409253 2.965303 10.001551 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724075 15 C 5.734170 6.925571 3.169138 10.357304 6.776941 16 C 4.711392 6.427228 1.304398 8.888105 5.982470 17 C 6.029908 8.036490 2.305430 7.756008 7.345656 18 C 5.242466 7.366260 1.377543 6.858406 6.548449 19 C 8.244425 10.391790 6.482176 1.162487 9.106155 20 C 5.631015 7.867920 2.461142 5.389728 6.855018 21 C 6.548300 8.799793 3.730694 4.829853 7.728856 22 C 7.271409 9.522167 4.875026 3.508347 8.344823 23 C 7.191052 9.402547 5.085691 2.591201 8.171499 24 C 6.364061 8.533944 4.248321 3.508870 7.346049 25 C 5.531455 7.727825 2.867753 4.830974 6.646646 26 C 4.017570 4.363368 4.421439 11.335005 4.647100 27 C 4.389686 4.473324 5.177428 11.500557 4.769593 28 C 5.473596 5.047018 6.526683 12.813680 5.614690 29 C 6.165274 5.500887 7.201882 13.904807 6.287135 30 C 5.906980 5.407487 6.683473 13.777980 6.194174 31 C 4.901908 4.858143 5.358666 12.559363 5.423566 32 H 2.100222 2.150303 6.357746 9.659341 1.081906 33 H 3.230202 2.148954 6.155942 12.279558 3.145742 34 H 3.254504 5.039110 1.905309 8.155646 4.395734 35 H 5.082981 6.123228 3.320565 10.940957 6.138245 36 H 6.899885 8.926156 3.349440 7.712875 8.199924 37 H 6.920570 9.125693 4.072039 5.633696 8.125410 38 H 8.104800 10.336371 5.833606 3.491000 9.146975 39 H 6.620210 8.677820 4.888205 3.492308 7.481673 40 H 5.115880 7.206708 2.520811 5.645303 6.207708 41 H 4.181394 4.545554 4.920040 10.691866 4.576078 42 H 7.112498 6.226187 8.275211 14.906217 7.111688 43 H 6.703891 6.076778 7.445128 14.691529 6.962927 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208789 3.749573 46 H 5.635032 6.959951 2.985501 9.629245 6.663194 47 H 6.634275 7.914940 3.468628 10.540145 7.738838 48 H 6.076776 6.932283 4.175762 11.318401 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479215 17 C 7.207038 4.782701 4.811568 3.912245 4.669239 18 C 6.669694 4.379745 4.263792 3.667443 4.342919 19 C 10.375033 8.959009 8.918542 8.913519 9.256434 20 C 7.386581 5.359565 5.275882 4.929713 5.473907 21 C 8.379780 6.405382 6.522731 6.142184 6.763156 22 C 9.259321 7.483824 7.588293 7.339740 7.878722 23 C 9.257257 7.670900 7.619828 7.537241 7.927628 24 C 8.368437 6.824718 6.587682 6.593357 6.867909 25 C 7.390753 5.626452 5.332549 5.231806 5.558174 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724541 3.582691 2.532715 3.619720 3.661284 28 C 4.385760 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351271 4.392920 3.848364 4.420314 4.634082 31 C 3.660249 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855835 3.585849 4.860541 5.904531 34 H 4.398153 2.662018 1.921868 2.469773 3.061721 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125490 5.740517 5.870852 4.948534 5.668837 37 H 8.625471 6.561892 6.816774 6.309112 7.040278 38 H 10.098963 8.346828 8.551144 8.270992 8.856980 39 H 8.615653 7.279888 6.927880 7.069098 7.210630 40 H 6.837742 5.136407 4.613930 4.607229 4.787283 41 H 4.019425 3.824103 2.724671 3.859930 3.813247 42 H 5.519604 6.130019 5.434766 6.172652 6.057063 43 H 4.996357 5.073721 4.697679 5.095525 5.347243 44 H 2.718741 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069157 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706991 3.511144 2.170116 1.092910 48 H 5.863048 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755624 27 C 4.868212 7.229869 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845922 8.739208 29 C 6.573673 8.983932 8.545518 12.897391 9.538582 30 C 5.869204 8.214728 7.958902 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479755 7.760382 32 H 6.768696 7.947562 7.061812 8.905524 7.158310 33 H 5.721198 7.616160 7.214118 11.288137 8.079304 34 H 2.422901 4.170343 3.155134 7.093127 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.745999 6.892769 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776849 8.662130 13.614708 9.866077 44 H 3.376586 5.133029 5.001300 9.872368 6.121700 45 H 2.554309 3.921061 3.532129 8.118772 4.475667 46 H 2.763849 4.791628 4.182426 8.565470 5.078070 47 H 2.689319 4.480374 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233750 6.521349 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029853 9.069997 9.021702 7.912346 6.702384 27 C 8.693037 9.599571 9.351456 8.128484 7.044646 28 C 10.075794 10.982463 10.709931 9.465120 8.405892 29 C 10.838906 11.845224 11.698921 10.508757 9.368176 30 C 10.323014 11.429365 11.445985 10.350492 9.120784 31 C 8.969692 10.099961 10.178105 9.135046 7.873457 32 H 7.941608 8.390481 8.112773 7.341035 6.832583 33 H 9.098846 10.063525 10.119923 9.215073 8.157195 34 H 5.100708 5.995094 5.839868 4.721991 3.527757 35 H 6.800804 8.069980 8.397398 7.540823 6.166302 36 H 2.928276 4.248909 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243793 9.035672 8.656312 7.381271 6.398761 42 H 11.916186 12.911450 12.736223 11.525478 10.406901 43 H 11.054678 12.213231 12.312799 11.263147 10.000798 44 H 7.088528 8.245613 8.554959 7.776863 6.541022 45 H 5.419316 6.517950 6.812216 6.091249 4.901665 46 H 6.433148 7.420164 7.299489 6.144463 4.914608 47 H 6.774075 7.930460 8.086532 7.124217 5.812747 48 H 7.825948 8.928225 8.927640 7.816065 6.534597 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616425 5.599633 6.417025 7.180025 7.193868 33 H 3.148701 3.672824 4.081434 4.071324 3.593893 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024558 9.210675 37 H 8.335390 9.139821 10.509626 11.159131 10.518782 38 H 10.049420 10.624569 12.009678 12.843066 12.381100 39 H 8.133776 8.164792 9.447011 10.583102 10.566908 40 H 5.881138 6.106779 7.445553 8.456890 8.301515 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991592 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732403 5.437924 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461402 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027100 4.973601 0.000000 35 H 2.829545 7.117576 4.765978 3.474297 0.000000 36 H 7.850983 8.752857 8.539072 5.212962 5.205185 37 H 9.142020 8.404827 9.278385 5.630769 6.814912 38 H 11.035623 9.150801 10.906246 7.019734 8.938905 39 H 9.428986 7.387139 9.488310 5.010008 8.078554 40 H 7.113620 6.460437 7.566486 2.739794 5.624301 41 H 3.368901 5.262062 4.237039 3.170741 4.520414 42 H 3.389606 7.959840 4.838295 6.929723 6.060565 43 H 2.135761 7.983220 4.096216 6.552580 4.572749 44 H 2.806687 5.154058 2.676425 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024886 46 H 4.246018 7.406212 6.245681 2.639174 3.062187 47 H 4.424280 8.587438 6.821970 3.870537 2.512197 48 H 3.062405 7.870333 5.725502 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305411 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305556 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801431 10.082438 7.315648 5.415756 42 H 11.087560 12.242256 13.914599 11.558294 9.475454 43 H 9.723636 11.167265 13.133744 11.531771 9.223253 44 H 6.023674 7.103602 9.054944 8.290245 6.096505 45 H 4.826184 5.526003 7.338638 6.660570 4.587170 46 H 5.803034 6.868178 8.444829 6.372295 4.036966 47 H 5.371082 6.958195 8.858600 7.544211 5.157731 48 H 6.700419 8.105694 9.917318 8.081541 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986478 4.529722 0.000000 45 H 4.562574 7.194422 6.082956 1.772368 0.000000 46 H 3.490505 6.393065 6.056205 4.762104 4.404146 47 H 4.891492 6.870118 5.981903 4.903616 4.822734 48 H 3.550661 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564563125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000028 -0.000008 0.000014 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 948. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3110 1481. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 0.000000624 0.000000209 2 9 0.000000274 0.000001095 0.000000665 3 9 -0.000000383 0.000000482 -0.000000041 4 8 -0.000000153 0.000000010 -0.000000177 5 7 0.000000582 -0.000000010 0.000000103 6 7 0.000000936 -0.000000684 0.000000656 7 7 0.000000604 -0.000000635 0.000000494 8 7 -0.000000187 0.000000050 -0.000000149 9 7 -0.000000399 -0.000002093 -0.000001091 10 6 0.000000857 -0.000000679 0.000000156 11 6 0.000001116 0.000000300 0.000000527 12 6 0.000000344 -0.000000026 0.000000380 13 6 0.000000107 0.000000265 0.000000178 14 6 -0.000000142 0.000000631 0.000000179 15 6 -0.000000545 0.000000768 -0.000000090 16 6 -0.000000140 0.000000473 -0.000000046 17 6 -0.000000034 0.000000213 0.000000009 18 6 -0.000000216 -0.000000198 0.000000045 19 6 -0.000000546 -0.000001661 -0.000001102 20 6 -0.000000208 -0.000000516 -0.000000302 21 6 -0.000000064 -0.000000708 -0.000000386 22 6 -0.000000040 -0.000001122 -0.000000594 23 6 -0.000000320 -0.000001336 -0.000000680 24 6 -0.000000484 -0.000001166 -0.000000725 25 6 -0.000000362 -0.000000792 -0.000000537 26 6 0.000000031 0.000000573 0.000000253 27 6 -0.000000137 0.000000422 0.000000007 28 6 -0.000000164 0.000000593 0.000000139 29 6 -0.000000047 0.000000985 0.000000369 30 6 0.000000149 0.000001138 0.000000476 31 6 0.000000164 0.000000928 0.000000480 32 1 0.000000889 -0.000001088 0.000000228 33 1 0.000000862 0.000000175 0.000000771 34 1 -0.000000203 -0.000000095 -0.000000138 35 1 -0.000000018 0.000000896 0.000000352 36 1 0.000000018 0.000000154 0.000000064 37 1 0.000000068 -0.000000511 -0.000000184 38 1 -0.000000039 -0.000001221 -0.000000551 39 1 -0.000000626 -0.000001335 -0.000000941 40 1 -0.000000517 -0.000000628 -0.000000612 41 1 -0.000000271 0.000000136 -0.000000140 42 1 -0.000000066 0.000001130 0.000000410 43 1 0.000000236 0.000001412 0.000000738 44 1 0.000000609 0.000000466 0.000000561 45 1 0.000000486 0.000000042 0.000000428 46 1 -0.000000724 0.000000545 -0.000000289 47 1 -0.000000716 0.000001001 -0.000000094 48 1 -0.000000598 0.000001000 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000067 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= 9.19D-11 DEPred=-1.91D-11 R=-4.80D+00 Trust test=-4.80D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-8.52241355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.559003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964495 7.976754 6.695597 2 9 0 -1.994332 10.815289 2.800159 3 9 0 2.387450 9.359521 -0.035666 4 8 0 1.081012 8.426307 4.480076 5 7 0 1.111709 11.204398 5.090344 6 7 0 2.122926 10.931877 5.939907 7 7 0 2.690405 12.624115 4.552358 8 7 0 -0.489786 7.380840 6.490488 9 7 0 3.765610 4.212167 11.970148 10 6 0 3.042687 11.808016 5.577959 11 6 0 1.467034 12.210299 4.272059 12 6 0 -0.110327 10.433968 5.116351 13 6 0 -0.055209 9.193686 4.184461 14 6 0 -1.352942 8.342984 4.379182 15 6 0 -1.366336 7.119110 3.456256 16 6 0 -1.476121 7.894292 5.808606 17 6 0 -2.183968 7.277380 8.050632 18 6 0 -0.864726 7.031732 7.769225 19 6 0 2.980434 4.692221 11.259921 20 6 0 0.122833 6.437032 8.679356 21 6 0 -0.115390 6.360134 10.059244 22 6 0 0.815472 5.786455 10.908641 23 6 0 2.015151 5.281916 10.387159 24 6 0 2.268631 5.359911 9.011449 25 6 0 1.327977 5.932956 8.170788 26 6 0 0.069232 9.646552 2.735068 27 6 0 1.185636 9.289134 1.978597 28 6 0 1.300313 9.719500 0.666071 29 6 0 0.336658 10.505368 0.054538 30 6 0 -0.781835 10.868903 0.796900 31 6 0 -0.894623 10.438571 2.108514 32 1 0 4.000342 11.863046 6.078347 33 1 0 0.811802 12.606972 3.509018 34 1 0 0.897437 7.979325 5.329611 35 1 0 -2.211479 8.977541 4.142622 36 1 0 -2.733958 7.070058 8.957440 37 1 0 -1.029256 6.766809 10.479641 38 1 0 0.623756 5.733944 11.974887 39 1 0 3.196968 4.969226 8.608642 40 1 0 1.518788 5.987018 7.104847 41 1 0 1.958431 8.674997 2.423766 42 1 0 0.460298 10.822980 -0.974641 43 1 0 -1.568514 11.481840 0.371005 44 1 0 -0.941642 11.084338 4.839501 45 1 0 -0.251105 10.109697 6.148900 46 1 0 -0.485575 6.498861 3.638248 47 1 0 -2.260910 6.517492 3.635824 48 1 0 -1.365820 7.427477 2.407922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916597 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634303 4.241120 4.792660 0.000000 5 N 5.441504 3.878639 5.595271 2.844497 0.000000 6 N 5.931751 5.179133 6.184638 3.081327 1.348549 7 N 7.626882 5.318723 5.639088 4.496328 2.190275 8 N 2.553697 5.260953 7.401645 2.757203 4.375476 9 N 9.342769 12.683330 13.135225 9.003734 10.161997 10 C 7.212068 5.837229 6.159322 4.060723 2.081057 11 C 6.590515 4.011683 5.246960 3.809315 1.344501 12 C 4.083895 3.009921 5.825513 2.419678 1.444857 13 C 4.031212 2.882028 4.878888 1.402590 2.495052 14 C 2.845524 3.002830 5.874926 2.437469 3.842909 15 C 3.712546 3.806124 5.594985 2.957446 5.049805 16 C 1.734592 4.225106 7.157484 2.930352 4.262578 17 C 1.713029 6.334054 9.519527 4.972827 5.919989 18 C 2.540625 6.346883 8.769924 4.068076 5.337962 19 C 8.183117 11.567534 12.236241 7.969787 9.163202 20 C 3.979654 7.629973 9.466838 4.744394 6.048691 21 C 4.695209 8.721992 10.824404 6.068572 7.047172 22 C 6.069209 9.946439 11.619628 6.954551 7.955781 23 C 6.759191 10.210619 11.198247 6.756733 7.996766 24 C 6.292587 9.301297 9.892486 5.598800 7.132430 25 C 4.977813 7.982392 8.955988 4.460846 6.109338 26 C 5.260943 2.372442 3.624015 2.357488 3.010144 27 C 6.418412 3.621645 2.346607 2.648171 3.654678 28 C 7.588211 4.075509 1.343088 4.033246 4.670619 29 C 7.835506 3.614969 2.350925 4.945901 5.142828 30 C 6.922655 2.342237 3.607737 4.796067 4.704437 31 C 5.602343 1.352646 4.066184 3.684650 3.674665 32 H 7.999576 6.912339 6.800751 4.784155 3.123166 33 H 6.771530 3.403968 5.058991 4.300394 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241027 35 H 2.843640 2.286193 6.225282 3.355329 4.111040 36 H 2.447689 7.244716 10.599359 6.036572 6.843709 37 H 4.419062 8.734759 11.356395 6.572819 7.302086 38 H 6.765844 10.809722 12.669206 7.976847 8.806867 39 H 7.118188 9.739842 9.729032 5.785649 7.456816 40 H 4.922029 7.361016 7.944512 3.609876 5.607584 41 H 6.555248 4.510749 2.588713 2.249471 3.771663 42 H 8.869203 4.502709 2.595631 5.990264 6.111780 43 H 7.364431 2.554682 4.507690 5.765478 5.434402 44 H 4.146577 2.310727 6.150211 3.359381 2.072097 45 H 3.494397 3.840673 6.765618 2.719065 2.043569 46 H 4.204355 4.648687 5.471314 2.622578 5.177063 47 H 3.462179 4.386394 6.569948 3.940150 5.954601 48 H 4.608863 3.467874 4.877597 3.358343 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442890 6.431322 0.000000 9 N 9.176967 11.266789 7.627290 0.000000 10 C 1.320828 1.357194 5.736808 9.953875 0.000000 11 C 2.201425 1.321532 5.663413 11.336407 2.085638 12 C 2.431784 3.599852 3.369545 10.035349 3.470243 13 C 3.293504 4.409261 2.965304 10.001555 4.286434 14 C 4.606505 5.891242 2.475555 10.044202 5.724078 15 C 5.734166 6.925581 3.169133 10.357294 6.776942 16 C 4.711402 6.427233 1.304397 8.888104 5.982480 17 C 6.029913 8.036481 2.305430 7.756005 7.345659 18 C 5.242480 7.366270 1.377543 6.858405 6.548467 19 C 8.244464 10.391846 6.482175 1.162487 9.106213 20 C 5.631038 7.867944 2.461142 5.389727 6.855048 21 C 6.548269 8.799758 3.730688 4.829853 7.728828 22 C 7.271391 9.522148 4.875022 3.508347 8.344810 23 C 7.191087 9.402593 5.085690 2.591201 8.171550 24 C 6.364150 8.534052 4.248325 3.508869 7.346161 25 C 5.531545 7.727927 2.867759 4.830973 6.646753 26 C 4.017550 4.363367 4.421440 11.335010 4.647084 27 C 4.389657 4.473329 5.177430 11.500563 4.769571 28 C 5.473563 5.047016 6.526685 12.813687 5.614660 29 C 6.165243 5.500872 7.201884 13.904813 6.287103 30 C 5.906955 5.407466 6.683474 13.777985 6.194145 31 C 4.901889 4.858127 5.358667 12.559367 5.423544 32 H 2.100222 2.150303 6.357773 9.659418 1.081906 33 H 3.230202 2.148954 6.155952 12.279594 3.145742 34 H 3.254511 5.039139 1.905311 8.155650 4.395753 35 H 5.082984 6.123223 3.320565 10.940957 6.138244 36 H 6.899889 8.926142 3.349440 7.712868 8.199925 37 H 6.920494 9.125602 4.072027 5.633698 8.125330 38 H 8.104752 10.336316 5.833599 3.491000 9.146927 39 H 6.620342 8.677982 4.888212 3.492307 7.481838 40 H 5.116024 7.206868 2.520823 5.645304 6.207872 41 H 4.181365 4.545571 4.920044 10.691873 4.576063 42 H 7.112465 6.226169 8.275213 14.906224 7.111652 43 H 6.703869 6.076751 7.445128 14.691533 6.962897 44 H 3.259710 3.955393 4.079930 10.964993 4.116297 45 H 2.521048 4.186135 2.760491 9.208789 3.749577 46 H 5.635028 6.959970 2.985495 9.629232 6.663200 47 H 6.634275 7.914948 3.468624 10.540134 7.738842 48 H 6.076766 6.932288 4.175757 11.318390 6.976617 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380066 1.552338 0.000000 14 C 4.787470 2.541599 1.563881 0.000000 15 C 5.883343 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965564 2.518981 1.503247 2.479215 17 C 7.207020 4.782682 4.811562 3.912246 4.669247 18 C 6.669695 4.379734 4.263789 3.667442 4.342920 19 C 10.375070 8.959014 8.918545 8.913518 9.256424 20 C 7.386593 5.359559 5.275881 4.929712 5.473904 21 C 8.379738 6.405337 6.522707 6.142177 6.763162 22 C 9.259294 7.483790 7.588274 7.339734 7.878724 23 C 9.257288 7.670901 7.619829 7.537240 7.927620 24 C 8.368523 6.824755 6.587706 6.593361 6.867892 25 C 7.390836 5.626493 5.332576 5.231811 5.558156 26 C 3.299847 2.514513 1.523586 2.534755 2.994818 27 C 3.724561 3.582689 2.532715 3.619722 3.661289 28 C 4.385775 4.722855 3.806966 4.766734 4.653835 29 C 4.687433 5.082011 4.350900 5.121835 5.092997 30 C 4.351263 4.392920 3.848365 4.420314 4.634087 31 C 3.660242 3.108411 2.562013 3.123696 3.613550 32 H 3.130640 4.457051 5.211504 6.628398 7.627682 33 H 1.081162 2.855833 3.585868 4.860545 5.904549 34 H 4.398181 2.662018 1.921868 2.469772 3.061715 35 H 4.898871 2.735721 2.167480 1.093485 2.153864 36 H 8.125467 5.740496 5.870845 4.948535 5.668847 37 H 8.625377 6.561812 6.816729 6.309097 7.040290 38 H 10.098903 8.346773 8.551113 8.270983 8.856987 39 H 8.615785 7.279953 6.927922 7.069106 7.210606 40 H 6.837879 5.136488 4.613984 4.607240 4.787253 41 H 4.019455 3.824101 2.724671 3.859932 3.813253 42 H 5.519605 6.130018 5.434766 6.172653 6.057070 43 H 4.996342 5.073721 4.697679 5.095524 5.347248 44 H 2.718731 1.091196 2.188470 2.809997 4.220991 45 H 3.299555 1.091388 2.176343 2.732622 4.175845 46 H 6.069178 4.220269 2.783100 2.168432 1.092506 47 H 6.834502 4.706990 3.511145 2.170116 1.092910 48 H 5.863058 4.236843 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607089 5.695922 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719444 3.025702 2.501347 3.715869 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423367 23 C 6.322708 5.203252 4.267216 1.428714 2.798527 24 C 5.541160 4.942215 3.762450 2.451143 2.423824 25 C 4.158090 3.762403 2.485259 3.716555 1.401822 26 C 3.860721 6.240603 5.749113 10.280740 6.755624 27 C 4.868213 7.229869 6.544556 10.511702 7.359634 28 C 6.122552 8.522671 7.897233 11.845928 8.739210 29 C 6.573673 8.983930 8.545517 12.897396 9.538583 30 C 5.869203 8.214722 7.958899 12.719312 9.088070 31 C 4.527933 6.853052 6.606897 11.479759 7.760380 32 H 6.768709 7.947574 7.061838 8.905597 7.158348 33 H 5.721193 7.616131 7.214111 11.288168 8.079309 34 H 2.422901 4.170341 3.155134 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215254 6.603772 2.939270 37 H 4.825917 2.737540 2.728298 4.581525 2.162658 38 H 6.862915 5.066091 4.646227 2.674003 3.406726 39 H 6.183363 5.881617 4.632053 2.674490 3.407309 40 H 3.779870 4.033603 2.685883 4.591029 2.151809 41 H 4.884955 7.125618 6.264540 9.746006 6.892772 42 H 7.638022 10.050821 9.622081 13.914806 10.608963 43 H 6.515101 8.776842 8.662126 13.614711 9.866075 44 H 3.376570 5.132998 5.001281 9.872367 6.121686 45 H 2.554307 3.921042 3.532117 8.118770 4.475657 46 H 2.763849 4.791635 4.182425 8.565458 5.078066 47 H 2.689322 4.480389 4.393037 9.430279 5.579061 48 H 3.434345 5.703689 5.399192 10.233740 6.521345 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029831 9.069979 9.021705 7.912370 6.702409 27 C 8.693018 9.599555 9.351460 8.128510 7.044674 28 C 10.075776 10.982448 10.709935 9.465146 8.405919 29 C 10.838886 11.845207 11.698925 10.508782 9.368200 30 C 10.322992 11.429347 11.445988 10.350515 9.120807 31 C 8.969669 10.099942 10.178106 9.135068 7.873480 32 H 7.941589 8.390476 8.112837 7.341163 6.832702 33 H 9.098798 10.063492 10.119947 9.215150 8.157268 34 H 5.100689 5.995079 5.839871 4.722016 3.527787 35 H 6.800796 8.069973 8.397398 7.540829 6.166309 36 H 2.928286 4.248914 5.272152 5.287099 4.290821 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243776 9.035658 8.656318 7.381299 6.398791 42 H 11.916167 12.911434 12.736227 11.525502 10.406925 43 H 11.054656 12.213213 12.312801 11.263169 10.000820 44 H 7.088477 8.245572 8.554954 7.776892 6.541053 45 H 5.419265 6.517909 6.812212 6.091282 4.901703 46 H 6.433154 7.420166 7.299479 6.144440 4.914585 47 H 6.774093 7.930473 8.086524 7.124190 5.812719 48 H 7.825951 8.928225 8.927632 7.816049 6.534582 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616404 5.599603 6.416984 7.179982 7.193833 33 H 3.148729 3.672872 4.081481 4.071355 3.593904 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294801 8.306128 9.593836 10.024555 9.210669 37 H 8.335348 9.139783 10.509588 11.159091 10.518739 38 H 10.049391 10.624542 12.009651 12.843038 12.381070 39 H 8.133818 8.164837 9.447055 10.583144 10.566948 40 H 5.881188 6.106832 7.445602 8.456936 8.301558 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741849 3.991596 4.930179 4.986495 4.051491 45 H 3.459967 4.486532 5.711442 6.135411 5.431572 46 H 3.321371 3.651439 4.732415 5.437935 5.220948 47 H 4.003991 4.723037 5.635122 5.956183 5.402030 48 H 2.662835 3.187478 3.923734 4.232052 3.844456 31 32 33 34 35 31 C 0.000000 32 H 6.461376 0.000000 33 H 3.094392 4.161930 0.000000 34 H 4.431121 5.027117 4.973631 0.000000 35 H 2.829543 7.117576 4.765968 3.474297 0.000000 36 H 7.850976 8.752868 8.539035 5.212959 5.205185 37 H 9.141977 8.404754 9.278286 5.630733 6.814895 38 H 11.035592 9.150759 10.906182 7.019710 8.938895 39 H 9.429025 7.387324 9.488432 5.010048 8.078566 40 H 7.113665 6.460613 7.566611 2.739859 5.624313 41 H 3.368901 5.262036 4.237093 3.170741 4.520415 42 H 3.389606 7.959792 4.838325 6.929723 6.060563 43 H 2.135761 7.983184 4.096212 6.552580 4.572747 44 H 2.806691 5.154059 2.676409 3.641912 2.556701 45 H 4.104508 4.599349 3.786176 2.555165 3.024895 46 H 4.246024 7.406215 6.245711 2.639168 3.062188 47 H 4.424282 8.587441 6.821979 3.870534 2.512195 48 H 3.062411 7.870323 5.725523 3.736728 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305442 0.000000 38 H 4.707911 2.456627 0.000000 39 H 6.301669 4.959124 4.305556 0.000000 40 H 4.763500 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801396 10.082413 7.315696 5.415813 42 H 11.087558 12.242218 13.914571 11.558336 9.475498 43 H 9.723628 11.167222 13.133713 11.531809 9.223293 44 H 6.023642 7.103514 9.054883 8.290302 6.096571 45 H 4.826164 5.525915 7.338577 6.660629 4.587248 46 H 5.803043 6.868191 8.444837 6.372262 4.036925 47 H 5.371099 6.958230 8.858624 7.544169 5.157678 48 H 6.700428 8.105702 9.917322 8.081520 5.697103 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477848 5.986485 4.529728 0.000000 45 H 4.562569 7.194422 6.082961 1.772368 0.000000 46 H 3.490515 6.393077 6.056212 4.762100 4.404144 47 H 4.891498 6.870123 5.981906 4.903609 4.822738 48 H 3.550662 5.128927 4.541803 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303223 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560739847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000037 0.000012 -0.000019 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2963 2784. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000037 0.000000622 0.000000289 2 9 0.000000384 0.000001064 0.000000642 3 9 -0.000000311 0.000000439 -0.000000077 4 8 -0.000000071 -0.000000046 0.000000019 5 7 0.000000615 -0.000000257 0.000000722 6 7 0.000000462 -0.000000449 -0.000000139 7 7 0.000001344 -0.000000302 0.000000563 8 7 -0.000000069 -0.000000022 -0.000000118 9 7 -0.000000441 -0.000002073 -0.000001128 10 6 0.000000868 -0.000000675 0.000000425 11 6 0.000000620 -0.000000462 0.000000536 12 6 0.000000569 0.000000382 0.000000385 13 6 -0.000000032 0.000000410 0.000000163 14 6 -0.000000168 0.000000606 0.000000117 15 6 -0.000000613 0.000000855 -0.000000065 16 6 -0.000000309 0.000000375 0.000000201 17 6 -0.000000105 0.000000167 0.000000024 18 6 -0.000000124 -0.000000010 -0.000000303 19 6 -0.000000447 -0.000001671 -0.000001014 20 6 -0.000000202 -0.000000530 -0.000000463 21 6 -0.000000119 -0.000000730 -0.000000214 22 6 -0.000000171 -0.000001138 -0.000000519 23 6 -0.000000227 -0.000001389 -0.000000761 24 6 -0.000000428 -0.000001133 -0.000000690 25 6 -0.000000369 -0.000000718 -0.000000634 26 6 -0.000000012 0.000000547 0.000000195 27 6 -0.000000165 0.000000387 0.000000090 28 6 -0.000000218 0.000000665 0.000000066 29 6 -0.000000032 0.000000956 0.000000357 30 6 0.000000109 0.000001121 0.000000621 31 6 0.000000099 0.000000949 0.000000447 32 1 0.000000960 -0.000001046 0.000000236 33 1 0.000000834 0.000000290 0.000000599 34 1 -0.000000100 -0.000000154 -0.000000182 35 1 -0.000000008 0.000000901 0.000000334 36 1 -0.000000063 0.000000172 0.000000037 37 1 0.000000045 -0.000000601 -0.000000178 38 1 -0.000000087 -0.000001274 -0.000000540 39 1 -0.000000589 -0.000001269 -0.000000955 40 1 -0.000000458 -0.000000576 -0.000000556 41 1 -0.000000281 0.000000121 -0.000000130 42 1 -0.000000071 0.000001136 0.000000397 43 1 0.000000251 0.000001413 0.000000723 44 1 0.000000586 0.000000421 0.000000645 45 1 0.000000483 0.000000006 0.000000256 46 1 -0.000000689 0.000000537 -0.000000272 47 1 -0.000000688 0.000001003 -0.000000101 48 1 -0.000000596 0.000000979 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000072 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -4.18D-11 DEPred=-3.56D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.03275484D-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= 1.87791273D-03 Quartic linear search produced a step of -0.21602. Iteration 1 RMS(Cart)= 0.00001146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 -0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 -0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 -0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 -0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 -0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 -0.00000 0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 -0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 -0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 -0.00000 0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 -0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 -0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 -0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 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A21 1.91705 -0.00000 -0.00000 0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 -0.00000 0.00000 1.92663 A23 1.87230 0.00000 -0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 -0.00000 -0.00000 -0.00000 1.94613 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 -0.00000 0.00000 0.00000 1.88485 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 -0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 -0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 -0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 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2.09374 A58 2.09505 0.00000 0.00000 -0.00000 0.00000 2.09505 A59 2.09439 0.00000 -0.00000 0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 -0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 -0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 -0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 -0.00000 -0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 -0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 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D28 0.01365 0.00000 -0.00000 0.00000 0.00000 0.01365 D29 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D30 0.92799 -0.00000 -0.00000 0.00000 -0.00000 0.92799 D31 3.04410 -0.00000 -0.00000 0.00000 -0.00000 3.04410 D32 -1.12549 -0.00000 -0.00000 0.00000 -0.00000 -1.12549 D33 3.05625 -0.00000 -0.00000 0.00000 -0.00000 3.05625 D34 -1.11083 -0.00000 -0.00000 0.00000 0.00000 -1.11083 D35 1.00276 -0.00000 -0.00000 0.00000 -0.00000 1.00276 D36 -1.13862 -0.00000 -0.00000 0.00000 -0.00000 -1.13862 D37 0.97748 0.00000 -0.00000 0.00000 -0.00000 0.97748 D38 3.09108 -0.00000 -0.00000 0.00000 -0.00000 3.09107 D39 -1.05447 0.00000 -0.00000 -0.00000 -0.00000 -1.05447 D40 1.07383 -0.00000 -0.00000 -0.00000 -0.00000 1.07383 D41 3.13822 0.00000 -0.00000 0.00000 -0.00000 3.13822 D42 3.11843 -0.00000 -0.00000 -0.00000 -0.00000 3.11843 D43 -1.03645 -0.00000 -0.00000 -0.00000 -0.00000 -1.03645 D44 1.02793 0.00000 -0.00000 -0.00000 -0.00000 1.02793 D45 1.01224 -0.00000 -0.00000 -0.00000 -0.00000 1.01224 D46 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0.00000 0.00000 -0.00097 D83 0.00664 -0.00000 -0.00000 0.00000 -0.00000 0.00664 D84 3.13960 0.00000 -0.00000 0.00000 0.00000 3.13960 D85 0.00619 0.00000 -0.00000 0.00000 0.00000 0.00619 D86 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.11743 0.00000 -0.00000 0.00000 0.00000 -3.11743 D88 0.01495 -0.00000 -0.00000 0.00000 -0.00000 0.01495 D89 3.13869 -0.00000 -0.00000 -0.00000 -0.00000 3.13869 D90 0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D91 0.00628 -0.00000 -0.00000 -0.00000 -0.00000 0.00628 D92 -3.13187 -0.00000 -0.00000 0.00000 -0.00000 -3.13187 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00360 -0.00000 -0.00000 -0.00000 -0.00000 0.00360 D95 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D96 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13299 -0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D100 0.00487 -0.00000 0.00000 -0.00000 -0.00000 0.00487 D101 -3.12679 -0.00000 -0.00000 -0.00000 -0.00000 -3.12679 D102 0.01503 -0.00000 -0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 -0.00000 0.00000 0.00000 -0.01167 D106 3.12697 0.00000 -0.00000 0.00000 0.00000 3.12697 D107 -3.13850 0.00000 -0.00000 0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 -0.00000 0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 -0.00000 0.00000 0.00079 D121 3.13826 0.00000 0.00000 -0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.257515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976738 6.695593 2 9 0 -1.994329 10.815297 2.800163 3 9 0 2.387443 9.359510 -0.035668 4 8 0 1.081010 8.426306 4.480077 5 7 0 1.111715 11.204396 5.090343 6 7 0 2.122931 10.931872 5.939906 7 7 0 2.690418 12.624106 4.552355 8 7 0 -0.489788 7.380846 6.490490 9 7 0 3.765616 4.212183 11.970150 10 6 0 3.042696 11.808007 5.577957 11 6 0 1.467045 12.210294 4.272057 12 6 0 -0.110324 10.433971 5.116352 13 6 0 -0.055210 9.193688 4.184463 14 6 0 -1.352945 8.342989 4.379184 15 6 0 -1.366342 7.119116 3.456256 16 6 0 -1.476125 7.894293 5.808607 17 6 0 -2.183975 7.277361 8.050627 18 6 0 -0.864730 7.031728 7.769224 19 6 0 2.980438 4.692234 11.259923 20 6 0 0.122832 6.437031 8.679355 21 6 0 -0.115398 6.360121 10.059241 22 6 0 0.815465 5.786446 10.908639 23 6 0 2.015153 5.281924 10.387160 24 6 0 2.268640 5.359933 9.011452 25 6 0 1.327984 5.932972 8.170790 26 6 0 0.069231 9.646553 2.735069 27 6 0 1.185632 9.289130 1.978597 28 6 0 1.300309 9.719495 0.666070 29 6 0 0.336656 10.505365 0.054538 30 6 0 -0.781835 10.868905 0.796901 31 6 0 -0.894622 10.438575 2.108516 32 1 0 4.000351 11.863034 6.078345 33 1 0 0.811814 12.606969 3.509016 34 1 0 0.897435 7.979326 5.329613 35 1 0 -2.211481 8.977548 4.142626 36 1 0 -2.733967 7.070030 8.957431 37 1 0 -1.029271 6.766782 10.479637 38 1 0 0.623744 5.733925 11.974884 39 1 0 3.196983 4.969261 8.608647 40 1 0 1.518801 5.987044 7.104850 41 1 0 1.958426 8.674991 2.423766 42 1 0 0.460295 10.822976 -0.974642 43 1 0 -1.568513 11.481844 0.371007 44 1 0 -0.941636 11.084343 4.839503 45 1 0 -0.251102 10.109700 6.148901 46 1 0 -0.485582 6.498866 3.638247 47 1 0 -2.260918 6.517500 3.635824 48 1 0 -1.365826 7.427485 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916607 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441521 3.878639 5.595273 2.844496 0.000000 6 N 5.931767 5.179132 6.184640 3.081325 1.348549 7 N 7.626901 5.318724 5.639090 4.496325 2.190276 8 N 2.553697 5.260952 7.401642 2.757200 4.375472 9 N 9.342769 12.683326 13.135220 9.003729 10.161987 10 C 7.212085 5.837228 6.159324 4.060721 2.081057 11 C 6.590533 4.011683 5.246961 3.809312 1.344501 12 C 4.083911 3.009920 5.825514 2.419678 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874924 2.437470 3.842909 15 C 3.712537 3.806124 5.594980 2.957446 5.049804 16 C 1.734592 4.225107 7.157483 2.930353 4.262581 17 C 1.713029 6.334061 9.519526 4.972829 5.920005 18 C 2.540625 6.346885 8.769922 4.068075 5.337967 19 C 8.183117 11.567530 12.236237 7.969783 9.163193 20 C 3.979654 7.629973 9.466836 4.744392 6.048691 21 C 4.695208 8.721995 10.824405 6.068574 7.047181 22 C 6.069209 9.946440 11.619628 6.954552 7.955785 23 C 6.759191 10.210617 11.198244 6.756730 7.996759 24 C 6.292587 9.301291 9.892478 5.598792 7.132414 25 C 4.977813 7.982387 8.955980 4.460838 6.109324 26 C 5.260947 2.372442 3.624015 2.357488 3.010144 27 C 6.418414 3.621645 2.346607 2.648172 3.654679 28 C 7.588212 4.075509 1.343088 4.033247 4.670621 29 C 7.835509 3.614970 2.350925 4.945901 5.142830 30 C 6.922660 2.342237 3.607737 4.796067 4.704438 31 C 5.602349 1.352646 4.066185 3.684650 3.674666 32 H 7.999592 6.912339 6.800754 4.784152 3.123167 33 H 6.771549 3.403968 5.058990 4.300392 2.134888 34 H 4.096397 4.775264 5.736835 0.977345 3.241025 35 H 2.843643 2.286193 6.225281 3.355329 4.111040 36 H 2.447689 7.244725 10.599358 6.036575 6.843729 37 H 4.419062 8.734766 11.356400 6.572825 7.302104 38 H 6.765844 10.809725 12.669209 7.976850 8.806876 39 H 7.118188 9.739833 9.729020 5.785637 7.456790 40 H 4.922030 7.361008 7.944500 3.609861 5.607560 41 H 6.555249 4.510749 2.588713 2.249471 3.771664 42 H 8.869205 4.502709 2.595631 5.990265 6.111782 43 H 7.364437 2.554682 4.507690 5.765478 5.434403 44 H 4.146596 2.310726 6.150212 3.359382 2.072097 45 H 3.494416 3.840671 6.765619 2.719065 2.043569 46 H 4.204345 4.648686 5.471308 2.622578 5.177061 47 H 3.462165 4.386394 6.569941 3.940150 5.954601 48 H 4.608856 3.467873 4.877590 3.358343 5.253442 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442885 6.431317 0.000000 9 N 9.176954 11.266773 7.627290 0.000000 10 C 1.320828 1.357194 5.736803 9.953858 0.000000 11 C 2.201424 1.321532 5.663409 11.336394 2.085638 12 C 2.431784 3.599852 3.369543 10.035343 3.470243 13 C 3.293503 4.409260 2.965302 10.001551 4.286433 14 C 4.606505 5.891242 2.475555 10.044202 5.724078 15 C 5.734165 6.925579 3.169136 10.357299 6.776941 16 C 4.711404 6.427236 1.304398 8.888104 5.982482 17 C 6.029928 8.036497 2.305430 7.756005 7.345675 18 C 5.242485 7.366275 1.377543 6.858405 6.548471 19 C 8.244452 10.391832 6.482175 1.162487 9.106198 20 C 5.631037 7.867942 2.461142 5.389727 6.855047 21 C 6.548279 8.799767 3.730688 4.829853 7.728838 22 C 7.271395 9.522152 4.875022 3.508347 8.344815 23 C 7.191078 9.402583 5.085690 2.591201 8.171539 24 C 6.364129 8.534029 4.248325 3.508869 7.346136 25 C 5.531527 7.727908 2.867759 4.830973 6.646733 26 C 4.017550 4.363367 4.421438 11.335006 4.647084 27 C 4.389658 4.473329 5.177428 11.500558 4.769572 28 C 5.473565 5.047017 6.526683 12.813682 5.614662 29 C 6.165244 5.500874 7.201882 13.904809 6.287104 30 C 5.906956 5.407467 6.683472 13.777980 6.194146 31 C 4.901889 4.858128 5.358665 12.559363 5.423545 32 H 2.100222 2.150303 6.357768 9.659398 1.081906 33 H 3.230202 2.148954 6.155949 12.279583 3.145742 34 H 3.254508 5.039136 1.905309 8.155646 4.395750 35 H 5.082984 6.123223 3.320565 10.940957 6.138244 36 H 6.899909 8.926164 3.349440 7.712869 8.199946 37 H 6.920514 9.125623 4.072028 5.633698 8.125351 38 H 8.104763 10.336328 5.833599 3.491000 9.146938 39 H 6.620310 8.677947 4.888212 3.492307 7.481801 40 H 5.115994 7.206838 2.520823 5.645303 6.207840 41 H 4.181365 4.545571 4.920041 10.691868 4.576063 42 H 7.112467 6.226171 8.275210 14.906219 7.111654 43 H 6.703869 6.076752 7.445126 14.691529 6.962898 44 H 3.259710 3.955394 4.079928 10.964987 4.116298 45 H 2.521047 4.186136 2.760489 9.208783 3.749577 46 H 5.635026 6.959966 2.985498 9.629237 6.663198 47 H 6.634275 7.914946 3.468629 10.540142 7.738841 48 H 6.076764 6.932285 4.175760 11.318394 6.976615 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380065 1.552338 0.000000 14 C 4.787470 2.541600 1.563881 0.000000 15 C 5.883341 3.914302 2.559922 1.532918 0.000000 16 C 5.445282 2.965568 2.518982 1.503247 2.479215 17 C 7.207036 4.782697 4.811567 3.912246 4.669240 18 C 6.669699 4.379739 4.263790 3.667442 4.342918 19 C 10.375059 8.959008 8.918542 8.913518 9.256429 20 C 7.386593 5.359560 5.275880 4.929712 5.473905 21 C 8.379747 6.405345 6.522710 6.142177 6.763161 22 C 9.259298 7.483794 7.588275 7.339735 7.878725 23 C 9.257280 7.670898 7.619827 7.537240 7.927624 24 C 8.368505 6.824745 6.587699 6.593361 6.867898 25 C 7.390820 5.626483 5.332570 5.231810 5.558162 26 C 3.299846 2.514513 1.523586 2.534754 2.994815 27 C 3.724560 3.582690 2.532715 3.619720 3.661285 28 C 4.385775 4.722856 3.806967 4.766733 4.653830 29 C 4.687433 5.082012 4.350900 5.121834 5.092992 30 C 4.351264 4.392920 3.848365 4.420313 4.634084 31 C 3.660242 3.108411 2.562013 3.123695 3.613548 32 H 3.130640 4.457050 5.211503 6.628397 7.627680 33 H 1.081162 2.855833 3.585867 4.860545 5.904547 34 H 4.398178 2.662018 1.921868 2.469773 3.061718 35 H 4.898872 2.735721 2.167480 1.093485 2.153864 36 H 8.125488 5.740514 5.870851 4.948535 5.668839 37 H 8.625396 6.561827 6.816736 6.309098 7.040286 38 H 10.098914 8.346781 8.551117 8.270984 8.856987 39 H 8.615757 7.279936 6.927911 7.069105 7.210614 40 H 6.837853 5.136471 4.613972 4.607240 4.787262 41 H 4.019453 3.824102 2.724671 3.859930 3.813249 42 H 5.519606 6.130019 5.434767 6.172651 6.057065 43 H 4.996343 5.073721 4.697679 5.095524 5.347245 44 H 2.718732 1.091196 2.188470 2.809998 4.220991 45 H 3.299555 1.091388 2.176343 2.732623 4.175846 46 H 6.069175 4.220269 2.783099 2.168432 1.092506 47 H 6.834500 4.706990 3.511144 2.170116 1.092910 48 H 5.863055 4.236842 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695922 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719444 3.025702 2.501347 3.715869 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541161 4.942216 3.762451 2.451143 2.423824 25 C 4.158090 3.762403 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749113 10.280736 6.755623 27 C 4.868213 7.229870 6.544556 10.511698 7.359631 28 C 6.122551 8.522672 7.897232 11.845924 8.739208 29 C 6.573673 8.983931 8.545516 12.897392 9.538581 30 C 5.869203 8.214726 7.958899 12.719308 9.088069 31 C 4.527934 6.853056 6.606898 11.479755 7.760379 32 H 6.768711 7.947590 7.061841 8.905579 7.158346 33 H 5.721197 7.616147 7.214117 11.288159 8.079309 34 H 2.422901 4.170343 3.155133 7.093127 3.768217 35 H 2.118887 4.261909 4.330377 9.796727 5.699575 36 H 3.489509 1.080635 2.215255 6.603773 2.939271 37 H 4.825918 2.737540 2.728298 4.581524 2.162659 38 H 6.862916 5.066091 4.646227 2.674004 3.406726 39 H 6.183363 5.881618 4.632053 2.674490 3.407309 40 H 3.779871 4.033604 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264538 9.746001 6.892769 42 H 7.638021 10.050822 9.622081 13.914802 10.608961 43 H 6.515101 8.776846 8.662127 13.614707 9.866075 44 H 3.376574 5.133014 5.001286 9.872362 6.121688 45 H 2.554312 3.921059 3.532124 8.118765 4.475659 46 H 2.763848 4.791627 4.182423 8.565463 5.078066 47 H 2.689320 4.480378 4.393036 9.430286 5.579063 48 H 3.434345 5.703684 5.399191 10.233744 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029833 9.069980 9.021702 7.912364 6.702403 27 C 8.693020 9.599556 9.351457 8.128503 7.044666 28 C 10.075777 10.982448 10.709932 9.465139 8.405912 29 C 10.838888 11.845208 11.698922 10.508775 9.368194 30 C 10.322995 11.429348 11.445985 10.350508 9.120801 31 C 8.969671 10.099944 10.178103 9.135062 7.873474 32 H 7.941598 8.390480 8.112824 7.341135 6.832679 33 H 9.098807 10.063497 10.119940 9.215133 8.157255 34 H 5.100690 5.995079 5.839868 4.722009 3.527779 35 H 6.800796 8.069974 8.397398 7.540828 6.166309 36 H 2.928287 4.248915 5.272153 5.287100 4.290822 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243777 9.035659 8.656314 7.381291 6.398782 42 H 11.916169 12.911435 12.736224 11.525495 10.406918 43 H 11.054658 12.213214 12.312798 11.263162 10.000814 44 H 7.088485 8.245577 8.554950 7.776883 6.541045 45 H 5.419273 6.517914 6.812208 6.091272 4.901694 46 H 6.433153 7.420166 7.299483 6.144448 4.914591 47 H 6.774091 7.930473 8.086530 7.124200 5.812728 48 H 7.825951 8.928225 8.927635 7.816054 6.534586 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616403 5.599603 6.416986 7.179985 7.193834 33 H 3.148728 3.672870 4.081479 4.071355 3.593904 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039861 4.996958 5.053680 4.100608 36 H 7.294805 8.306130 9.593838 10.024558 9.210674 37 H 8.335354 9.139788 10.509594 11.159097 10.518746 38 H 10.049394 10.624545 12.009654 12.843041 12.381073 39 H 8.133807 8.164825 9.447044 10.583133 10.566938 40 H 5.881177 6.106820 7.445591 8.456926 8.301549 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741849 3.991596 4.930180 4.986495 4.051491 45 H 3.459967 4.486533 5.711442 6.135411 5.431572 46 H 3.321368 3.651434 4.732409 5.437930 5.220944 47 H 4.003988 4.723033 5.635117 5.956178 5.402026 48 H 2.662833 3.187473 3.923728 4.232046 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461377 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027113 4.973628 0.000000 35 H 2.829543 7.117576 4.765969 3.474298 0.000000 36 H 7.850982 8.752889 8.539056 5.212961 5.205187 37 H 9.141983 8.404776 9.278305 5.630738 6.814897 38 H 11.035596 9.150772 10.906192 7.019712 8.938896 39 H 9.429016 7.387282 9.488406 5.010038 8.078564 40 H 7.113655 6.460578 7.566589 2.739845 5.624313 41 H 3.368901 5.262036 4.237091 3.170741 4.520414 42 H 3.389606 7.959795 4.838324 6.929723 6.060562 43 H 2.135761 7.983186 4.096213 6.552580 4.572746 44 H 2.806691 5.154060 2.676411 3.641911 2.556702 45 H 4.104508 4.599349 3.786177 2.555164 3.024896 46 H 4.246021 7.406212 6.245707 2.639170 3.062187 47 H 4.424280 8.587440 6.821978 3.870536 2.512196 48 H 3.062408 7.870321 5.725520 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305441 0.000000 38 H 4.707911 2.456627 0.000000 39 H 6.301671 4.959124 4.305556 0.000000 40 H 4.763502 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801401 10.082416 7.315683 5.415800 42 H 11.087560 12.242223 13.914574 11.558325 9.475488 43 H 9.723634 11.167228 13.133717 11.531800 9.223285 44 H 6.023661 7.103529 9.054891 8.290286 6.096557 45 H 4.826185 5.525932 7.338586 6.660613 4.587231 46 H 5.803032 6.868187 8.444836 6.372272 4.036936 47 H 5.371086 6.958223 8.858622 7.544183 5.157693 48 H 6.700421 8.105699 9.917322 8.081527 5.697110 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477848 5.986485 4.529728 0.000000 45 H 4.562569 7.194422 6.082960 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762100 4.404145 47 H 4.891494 6.870118 5.981903 4.903610 4.822739 48 H 3.550658 5.128921 4.541799 4.411930 4.736223 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560634869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000000 -0.000005 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 3116 741. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3140 760. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 0.000000615 0.000000190 2 9 0.000000311 0.000001082 0.000000645 3 9 -0.000000355 0.000000472 -0.000000057 4 8 -0.000000098 0.000000005 -0.000000089 5 7 0.000000745 0.000000062 0.000000347 6 7 0.000000697 -0.000000571 0.000000350 7 7 0.000000826 -0.000000424 0.000000412 8 7 -0.000000269 -0.000000025 -0.000000097 9 7 -0.000000453 -0.000002060 -0.000001136 10 6 0.000000849 -0.000000810 0.000000420 11 6 0.000000839 -0.000000115 0.000000463 12 6 0.000000417 0.000000103 0.000000378 13 6 0.000000007 0.000000355 0.000000102 14 6 -0.000000129 0.000000665 0.000000165 15 6 -0.000000578 0.000000760 -0.000000094 16 6 -0.000000108 0.000000382 0.000000032 17 6 0.000000050 0.000000237 0.000000083 18 6 -0.000000117 -0.000000175 -0.000000116 19 6 -0.000000292 -0.000001798 -0.000000869 20 6 -0.000000226 -0.000000496 -0.000000352 21 6 -0.000000109 -0.000000801 -0.000000423 22 6 -0.000000229 -0.000001044 -0.000000532 23 6 -0.000000365 -0.000001304 -0.000000809 24 6 -0.000000462 -0.000001150 -0.000000853 25 6 -0.000000401 -0.000000634 -0.000000524 26 6 0.000000022 0.000000547 0.000000230 27 6 -0.000000184 0.000000411 0.000000057 28 6 -0.000000165 0.000000595 0.000000141 29 6 -0.000000051 0.000000983 0.000000351 30 6 0.000000119 0.000001137 0.000000523 31 6 0.000000171 0.000000931 0.000000508 32 1 0.000000946 -0.000001053 0.000000232 33 1 0.000000891 0.000000214 0.000000729 34 1 -0.000000154 -0.000000104 -0.000000172 35 1 -0.000000005 0.000000909 0.000000372 36 1 -0.000000016 0.000000194 0.000000069 37 1 0.000000060 -0.000000564 -0.000000173 38 1 -0.000000045 -0.000001258 -0.000000519 39 1 -0.000000581 -0.000001317 -0.000000937 40 1 -0.000000484 -0.000000621 -0.000000579 41 1 -0.000000270 0.000000134 -0.000000148 42 1 -0.000000068 0.000001134 0.000000401 43 1 0.000000241 0.000001414 0.000000726 44 1 0.000000630 0.000000476 0.000000609 45 1 0.000000475 -0.000000033 0.000000349 46 1 -0.000000726 0.000000550 -0.000000294 47 1 -0.000000711 0.000000998 -0.000000089 48 1 -0.000000605 0.000000993 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000604 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 0.000000028 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -1.14D-11 DEPred=-1.26D-11 R= 9.04D-01 Trust test= 9.04D-01 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.35932340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 -0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 0.00000 0.00000 -0.00000 -0.00000 1.96622 A16 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 -0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94613 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15629 0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24920 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 -0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09873 -0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 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-3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000017 0.000004 NO Predicted change in Energy=-7.856597D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976753 6.695598 2 9 0 -1.994332 10.815296 2.800160 3 9 0 2.387438 9.359506 -0.035672 4 8 0 1.081008 8.426308 4.480075 5 7 0 1.111717 11.204393 5.090344 6 7 0 2.122923 10.931873 5.939921 7 7 0 2.690432 12.624088 4.552357 8 7 0 -0.489789 7.380846 6.490490 9 7 0 3.765620 4.212184 11.970147 10 6 0 3.042695 11.808000 5.577972 11 6 0 1.467061 12.210279 4.272050 12 6 0 -0.110325 10.433973 5.116348 13 6 0 -0.055212 9.193689 4.184461 14 6 0 -1.352947 8.342990 4.379184 15 6 0 -1.366347 7.119117 3.456258 16 6 0 -1.476125 7.894297 5.808608 17 6 0 -2.183971 7.277376 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980441 4.692234 11.259921 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115409 6.360096 10.059239 22 6 0 0.815456 5.786421 10.908635 23 6 0 2.015156 5.281925 10.387159 24 6 0 2.268653 5.359960 9.011454 25 6 0 1.327997 5.933001 8.170794 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185628 9.289128 1.978593 28 6 0 1.300304 9.719492 0.666066 29 6 0 0.336651 10.505362 0.054534 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894626 10.438574 2.108513 32 1 0 4.000345 11.863027 6.078371 33 1 0 0.811840 12.606949 3.508997 34 1 0 0.897434 7.979328 5.329611 35 1 0 -2.211483 8.977550 4.142627 36 1 0 -2.733962 7.070055 8.957440 37 1 0 -1.029292 6.766735 10.479633 38 1 0 0.623725 5.733878 11.974877 39 1 0 3.197006 4.969309 8.608651 40 1 0 1.518822 5.987092 7.104856 41 1 0 1.958422 8.674989 2.423762 42 1 0 0.460290 10.822972 -0.974646 43 1 0 -1.568517 11.481842 0.371004 44 1 0 -0.941634 11.084348 4.839496 45 1 0 -0.251108 10.109703 6.148897 46 1 0 -0.485586 6.498866 3.638247 47 1 0 -2.260922 6.517501 3.635828 48 1 0 -1.365833 7.427484 2.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441511 3.878645 5.595276 2.844491 0.000000 6 N 5.931749 5.179139 6.184660 3.081329 1.348549 7 N 7.626890 5.318735 5.639088 4.496313 2.190275 8 N 2.553697 5.260954 7.401643 2.757202 4.375470 9 N 9.342770 12.683328 13.135220 9.003731 10.161982 10 C 7.212068 5.837238 6.159341 4.060718 2.081057 11 C 6.590528 4.011693 5.246949 3.809298 1.344500 12 C 4.083904 3.009920 5.825514 2.419677 1.444857 13 C 4.031215 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712541 3.806123 5.594981 2.957448 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972828 5.919994 18 C 2.540625 6.346886 8.769922 4.068076 5.337961 19 C 8.183118 11.567533 12.236237 7.969784 9.163188 20 C 3.979654 7.629974 9.466836 4.744394 6.048686 21 C 4.695207 8.722006 10.824413 6.068584 7.047195 22 C 6.069209 9.946450 11.619635 6.954560 7.955797 23 C 6.759192 10.210619 11.198244 6.756731 7.996754 24 C 6.292589 9.301286 9.892471 5.598785 7.132391 25 C 4.977815 7.982380 8.955972 4.460828 6.109298 26 C 5.260945 2.372442 3.624015 2.357488 3.010148 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033246 4.670625 29 C 7.835508 3.614969 2.350925 4.945901 5.142835 30 C 6.922659 2.342237 3.607737 4.796067 4.704444 31 C 5.602347 1.352646 4.066185 3.684650 3.674671 32 H 7.999572 6.912349 6.800780 4.784153 3.123167 33 H 6.771549 3.403979 5.058959 4.300372 2.134888 34 H 4.096395 4.775264 5.736834 0.977344 3.241020 35 H 2.843640 2.286194 6.225283 3.355329 4.111041 36 H 2.447688 7.244721 10.599358 6.036573 6.843714 37 H 4.419060 8.734785 11.356415 6.572842 7.302134 38 H 6.765842 10.809739 12.669221 7.976863 8.806898 39 H 7.118191 9.739822 9.729006 5.785623 7.456755 40 H 4.922034 7.360993 7.944483 3.609838 5.607515 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111788 43 H 7.364435 2.554682 4.507690 5.765478 5.434410 44 H 4.146594 2.310726 6.150209 3.359381 2.072098 45 H 3.494403 3.840668 6.765620 2.719066 2.043568 46 H 4.204350 4.648686 5.471308 2.622580 5.177060 47 H 3.462171 4.386394 6.569943 3.940151 5.954600 48 H 4.608859 3.467872 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431310 0.000000 9 N 9.176945 11.266755 7.627291 0.000000 10 C 1.320828 1.357194 5.736795 9.953841 0.000000 11 C 2.201424 1.321532 5.663405 11.336384 2.085638 12 C 2.431784 3.599852 3.369546 10.035346 3.470243 13 C 3.293508 4.409257 2.965304 10.001553 4.286435 14 C 4.606505 5.891240 2.475555 10.044203 5.724077 15 C 5.734169 6.925576 3.169135 10.357299 6.776942 16 C 4.711396 6.427231 1.304398 8.888105 5.982474 17 C 6.029908 8.036484 2.305430 7.756007 7.345655 18 C 5.242471 7.366264 1.377543 6.858406 6.548456 19 C 8.244442 10.391815 6.482176 1.162487 9.106181 20 C 5.631025 7.867930 2.461142 5.389728 6.855031 21 C 6.548286 8.799777 3.730692 4.829853 7.728843 22 C 7.271401 9.522159 4.875024 3.508347 8.344817 23 C 7.191068 9.402567 5.085690 2.591201 8.171522 24 C 6.364100 8.533991 4.248322 3.508869 7.346098 25 C 5.531494 7.727869 2.867755 4.830974 6.646693 26 C 4.017562 4.363368 4.421440 11.335008 4.647094 27 C 4.389675 4.473327 5.177429 11.500560 4.769585 28 C 5.473583 5.047019 6.526684 12.813683 5.614679 29 C 6.165261 5.500882 7.201883 13.904810 6.287122 30 C 5.906970 5.407478 6.683474 13.777982 6.194162 31 C 4.901900 4.858136 5.358667 12.559365 5.423557 32 H 2.100222 2.150303 6.357759 9.659376 1.081906 33 H 3.230202 2.148954 6.155947 12.279575 3.145742 34 H 3.254508 5.039123 1.905310 8.155648 4.395743 35 H 5.082983 6.123226 3.320565 10.940957 6.138245 36 H 6.899883 8.926147 3.349440 7.712872 8.199920 37 H 6.920536 9.125653 4.072034 5.633697 8.125375 38 H 8.104779 10.336347 5.833603 3.491000 9.146953 39 H 6.620268 8.677891 4.888208 3.492308 7.481746 40 H 5.115943 7.206777 2.520816 5.645304 6.207780 41 H 4.181382 4.545563 4.920042 10.691869 4.576073 42 H 7.112485 6.226180 8.275212 14.906220 7.111674 43 H 6.703882 6.076767 7.445128 14.691531 6.962915 44 H 3.259707 3.955396 4.079935 10.964993 4.116297 45 H 2.521043 4.186136 2.760492 9.208789 3.749574 46 H 5.635031 6.959960 2.985497 9.629238 6.663198 47 H 6.634276 7.914944 3.468626 10.540141 7.738841 48 H 6.076772 6.932285 4.175759 11.318395 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380059 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207028 4.782691 4.811565 3.912246 4.669243 18 C 6.669694 4.379740 4.263790 3.667442 4.342919 19 C 10.375050 8.959011 8.918544 8.913518 9.256429 20 C 7.386586 5.359562 5.275882 4.929713 5.473906 21 C 8.379761 6.405362 6.522721 6.142181 6.763158 22 C 9.259309 7.483809 7.588285 7.339737 7.878722 23 C 9.257271 7.670901 7.619829 7.537241 7.927624 24 C 8.368475 6.824734 6.587693 6.593359 6.867901 25 C 7.390789 5.626469 5.332561 5.231808 5.558166 26 C 3.299842 2.514513 1.523586 2.534754 2.994816 27 C 3.724550 3.582690 2.532715 3.619721 3.661286 28 C 4.385767 4.722856 3.806966 4.766733 4.653831 29 C 4.687431 5.082012 4.350900 5.121835 5.092993 30 C 4.351267 4.392920 3.848364 4.420314 4.634085 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211507 6.628396 7.627683 33 H 1.081162 2.855834 3.585857 4.860542 5.904539 34 H 4.398165 2.662018 1.921868 2.469772 3.061718 35 H 4.898875 2.735720 2.167480 1.093485 2.153864 36 H 8.125477 5.740505 5.870848 4.948534 5.668843 37 H 8.625430 6.561857 6.816754 6.309106 7.040283 38 H 10.098937 8.346804 8.551131 8.270988 8.856983 39 H 8.615711 7.279916 6.927898 7.069101 7.210618 40 H 6.837801 5.136442 4.613953 4.607234 4.787270 41 H 4.019438 3.824102 2.724671 3.859930 3.813249 42 H 5.519604 6.130019 5.434766 6.172652 6.057066 43 H 4.996351 5.073721 4.697679 5.095525 5.347246 44 H 2.718737 1.091196 2.188471 2.810001 4.220994 45 H 3.299557 1.091388 2.176342 2.732619 4.175844 46 H 6.069167 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863052 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975346 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762407 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511699 7.359632 28 C 6.122551 8.522671 7.897233 11.845925 8.739209 29 C 6.573673 8.983931 8.545517 12.897394 9.538582 30 C 5.869204 8.214725 7.958900 12.719310 9.088071 31 C 4.527934 6.853055 6.606899 11.479757 7.760381 32 H 6.768702 7.947565 7.061822 8.905557 7.158326 33 H 5.721196 7.616146 7.214115 11.288151 8.079306 34 H 2.422901 4.170342 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603776 2.939272 37 H 4.825923 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066087 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407309 40 H 3.779867 4.033610 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050822 9.622082 13.914803 10.608962 43 H 6.515102 8.776845 8.662128 13.614709 9.866076 44 H 3.376579 5.133013 5.001291 9.872368 6.121694 45 H 2.554308 3.921050 3.532123 8.118771 4.475662 46 H 2.763849 4.791632 4.182425 8.565464 5.078068 47 H 2.689320 4.480382 4.393036 9.430285 5.579061 48 H 3.434345 5.703686 5.399192 10.233744 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029843 9.069989 9.021703 7.912357 6.702395 27 C 8.693029 9.599564 9.351458 8.128495 7.044658 28 C 10.075786 10.982456 10.709933 9.465132 8.405904 29 C 10.838897 11.845217 11.698923 10.508768 9.368186 30 C 10.323004 11.429357 11.445987 10.350502 9.120794 31 C 8.969682 10.099953 10.178105 9.135056 7.873467 32 H 7.941599 8.390478 8.112801 7.341091 6.832635 33 H 9.098825 10.063511 10.119933 9.215106 8.157227 34 H 5.100700 5.995087 5.839870 4.722002 3.527770 35 H 6.800800 8.069977 8.397398 7.540826 6.166305 36 H 2.928280 4.248911 5.272155 5.287107 4.290829 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243786 9.035666 8.656315 7.381284 6.398774 42 H 11.916178 12.911443 12.736225 11.525488 10.406911 43 H 11.054669 12.213223 12.312800 11.263157 10.000808 44 H 7.088506 8.245595 8.554956 7.776876 6.541035 45 H 5.419293 6.517932 6.812214 6.091263 4.901681 46 H 6.433150 7.420164 7.299484 6.144452 4.914597 47 H 6.774083 7.930466 8.086529 7.124205 5.812735 48 H 7.825949 8.928224 8.927636 7.816057 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616417 5.599622 6.417009 7.180008 7.193854 33 H 3.148713 3.672844 4.081453 4.071337 3.593898 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294803 8.306128 9.593836 10.024556 9.210672 37 H 8.335371 9.139804 10.509610 11.159114 10.518763 38 H 10.049407 10.624557 12.009666 12.843054 12.381087 39 H 8.133794 8.164811 9.447030 10.583120 10.566925 40 H 5.881160 6.106802 7.445574 8.456910 8.301534 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321368 3.651434 4.732409 5.437930 5.220944 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187475 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461392 0.000000 33 H 3.094387 4.161931 0.000000 34 H 4.431121 5.027109 4.973614 0.000000 35 H 2.829544 7.117577 4.765974 3.474297 0.000000 36 H 7.850979 8.752858 8.539053 5.212960 5.205184 37 H 9.142001 8.404794 9.278342 5.630754 6.814905 38 H 11.035610 9.150782 10.906219 7.019724 8.938901 39 H 9.429003 7.387221 9.488363 5.010025 8.078559 40 H 7.113639 6.460514 7.566540 2.739822 5.624306 41 H 3.368901 5.262053 4.237062 3.170741 4.520414 42 H 3.389606 7.959821 4.838307 6.929723 6.060564 43 H 2.135761 7.983206 4.096214 6.552580 4.572748 44 H 2.806689 5.154058 2.676418 3.641913 2.556705 45 H 4.104506 4.599345 3.786181 2.555167 3.024890 46 H 4.246021 7.406215 6.245695 2.639171 3.062187 47 H 4.424281 8.587440 6.821974 3.870536 2.512196 48 H 3.062408 7.870330 5.725511 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305423 0.000000 38 H 4.707904 2.456626 0.000000 39 H 6.301680 4.959124 4.305557 0.000000 40 H 4.763512 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801416 10.082427 7.315669 5.415781 42 H 11.087559 12.242240 13.914587 11.558312 9.475473 43 H 9.723631 11.167246 13.133731 11.531788 9.223270 44 H 6.023657 7.103563 9.054918 8.290270 6.096533 45 H 4.826172 5.525965 7.338611 6.660596 4.587203 46 H 5.803039 6.868183 8.444831 6.372279 4.036948 47 H 5.371092 6.958211 8.858611 7.544192 5.157708 48 H 6.700424 8.105698 9.917319 8.081530 5.697116 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986481 4.529725 0.000000 45 H 4.562571 7.194422 6.082958 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762103 4.404145 47 H 4.891495 6.870120 5.981904 4.903613 4.822736 48 H 3.550660 5.128923 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563009823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000023 -0.000001 0.000005 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2596. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2054 77. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2596. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3110 1481. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 0.000000607 0.000000290 2 9 0.000000318 0.000001082 0.000000667 3 9 -0.000000366 0.000000461 -0.000000044 4 8 -0.000000129 -0.000000020 -0.000000150 5 7 0.000000613 -0.000000256 0.000000467 6 7 0.000000608 -0.000000500 0.000000225 7 7 0.000001021 -0.000000416 0.000000495 8 7 -0.000000140 -0.000000011 -0.000000050 9 7 -0.000000505 -0.000002028 -0.000001191 10 6 0.000000855 -0.000000723 0.000000245 11 6 0.000000881 -0.000000093 0.000000646 12 6 0.000000517 0.000000219 0.000000363 13 6 0.000000101 0.000000296 0.000000258 14 6 -0.000000159 0.000000544 0.000000079 15 6 -0.000000579 0.000000833 -0.000000087 16 6 -0.000000060 0.000000464 0.000000151 17 6 -0.000000075 0.000000203 0.000000022 18 6 -0.000000183 -0.000000042 -0.000000282 19 6 -0.000000211 -0.000001851 -0.000000797 20 6 -0.000000205 -0.000000533 -0.000000368 21 6 -0.000000097 -0.000000708 -0.000000330 22 6 -0.000000176 -0.000001100 -0.000000510 23 6 -0.000000433 -0.000001267 -0.000000822 24 6 -0.000000454 -0.000001123 -0.000000856 25 6 -0.000000371 -0.000000765 -0.000000583 26 6 -0.000000035 0.000000560 0.000000259 27 6 -0.000000086 0.000000386 -0.000000000 28 6 -0.000000203 0.000000651 0.000000062 29 6 -0.000000046 0.000000970 0.000000392 30 6 0.000000170 0.000001119 0.000000530 31 6 0.000000085 0.000000966 0.000000404 32 1 0.000000921 -0.000001059 0.000000218 33 1 0.000000835 0.000000246 0.000000675 34 1 -0.000000195 -0.000000119 -0.000000136 35 1 -0.000000027 0.000000937 0.000000330 36 1 -0.000000012 0.000000143 0.000000028 37 1 0.000000065 -0.000000555 -0.000000176 38 1 -0.000000037 -0.000001254 -0.000000523 39 1 -0.000000587 -0.000001325 -0.000000923 40 1 -0.000000497 -0.000000612 -0.000000568 41 1 -0.000000273 0.000000121 -0.000000121 42 1 -0.000000066 0.000001125 0.000000418 43 1 0.000000248 0.000001406 0.000000743 44 1 0.000000566 0.000000444 0.000000596 45 1 0.000000472 0.000000038 0.000000346 46 1 -0.000000691 0.000000540 -0.000000273 47 1 -0.000000708 0.000001000 -0.000000091 48 1 -0.000000598 0.000000996 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000024 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= 3.32D-11 DEPred=-7.86D-12 R=-4.23D+00 Trust test=-4.23D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-5.33421205D-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= 1.87791269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 -0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -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 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.291533D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976745 6.695595 2 9 0 -1.994332 10.815297 2.800161 3 9 0 2.387439 9.359509 -0.035671 4 8 0 1.081008 8.426307 4.480074 5 7 0 1.111717 11.204392 5.090346 6 7 0 2.122925 10.931870 5.939918 7 7 0 2.690430 12.624090 4.552359 8 7 0 -0.489788 7.380846 6.490489 9 7 0 3.765620 4.212188 11.970149 10 6 0 3.042696 11.807998 5.577970 11 6 0 1.467058 12.210282 4.272054 12 6 0 -0.110325 10.433972 5.116349 13 6 0 -0.055212 9.193689 4.184461 14 6 0 -1.352947 8.342989 4.379183 15 6 0 -1.366346 7.119117 3.456256 16 6 0 -1.476125 7.894295 5.808607 17 6 0 -2.183973 7.277369 8.050629 18 6 0 -0.864729 7.031731 7.769224 19 6 0 2.980442 4.692238 11.259922 20 6 0 0.122832 6.437034 8.679355 21 6 0 -0.115404 6.360106 10.059239 22 6 0 0.815460 5.786432 10.908637 23 6 0 2.015156 5.281927 10.387160 24 6 0 2.268649 5.359952 9.011454 25 6 0 1.327992 5.932991 8.170792 26 6 0 0.069228 9.646552 2.735067 27 6 0 1.185629 9.289129 1.978594 28 6 0 1.300305 9.719494 0.666067 29 6 0 0.336652 10.505364 0.054536 30 6 0 -0.781838 10.868905 0.796899 31 6 0 -0.894625 10.438575 2.108514 32 1 0 4.000348 11.863024 6.078366 33 1 0 0.811835 12.606954 3.509005 34 1 0 0.897434 7.979327 5.329611 35 1 0 -2.211482 8.977549 4.142626 36 1 0 -2.733964 7.070043 8.957435 37 1 0 -1.029284 6.766753 10.479634 38 1 0 0.623733 5.733898 11.974880 39 1 0 3.196999 4.969293 8.608650 40 1 0 1.518815 5.987075 7.104854 41 1 0 1.958423 8.674990 2.423762 42 1 0 0.460291 10.822975 -0.974644 43 1 0 -1.568516 11.481844 0.371005 44 1 0 -0.941635 11.084346 4.839498 45 1 0 -0.251108 10.109701 6.148898 46 1 0 -0.485585 6.498866 3.638245 47 1 0 -2.260921 6.517501 3.635826 48 1 0 -1.365833 7.427485 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916606 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441515 3.878644 5.595276 2.844492 0.000000 6 N 5.931755 5.179138 6.184655 3.081328 1.348549 7 N 7.626895 5.318733 5.639089 4.496315 2.190276 8 N 2.553697 5.260953 7.401643 2.757201 4.375468 9 N 9.342770 12.683327 13.135221 9.003730 10.161979 10 C 7.212074 5.837237 6.159337 4.060718 2.081057 11 C 6.590531 4.011692 5.246953 3.809301 1.344500 12 C 4.083908 3.009920 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002831 5.874924 2.437470 3.842908 15 C 3.712538 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334060 9.519526 4.972828 5.919997 18 C 2.540625 6.346886 8.769922 4.068076 5.337961 19 C 8.183118 11.567532 12.236238 7.969784 9.163186 20 C 3.979654 7.629974 9.466836 4.744393 6.048685 21 C 4.695208 8.722001 10.824410 6.068580 7.047186 22 C 6.069209 9.946446 11.619633 6.954557 7.955788 23 C 6.759192 10.210618 11.198244 6.756731 7.996752 24 C 6.292588 9.301288 9.892474 5.598787 7.132396 25 C 4.977815 7.982382 8.955975 4.460832 6.109304 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033246 4.670625 29 C 7.835509 3.614970 2.350925 4.945901 5.142835 30 C 6.922660 2.342237 3.607737 4.796067 4.704443 31 C 5.602348 1.352646 4.066185 3.684650 3.674671 32 H 7.999579 6.912347 6.800774 4.784151 3.123167 33 H 6.771551 3.403978 5.058968 4.300377 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241020 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244723 10.599358 6.036574 6.843719 37 H 4.419061 8.734777 11.356409 6.572836 7.302120 38 H 6.765843 10.809733 12.669216 7.976858 8.806886 39 H 7.118190 9.739827 9.729012 5.785628 7.456764 40 H 4.922032 7.360999 7.944490 3.609847 5.607529 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111787 43 H 7.364437 2.554682 4.507690 5.765478 5.434409 44 H 4.146597 2.310726 6.150209 3.359381 2.072097 45 H 3.494408 3.840669 6.765620 2.719066 2.043569 46 H 4.204348 4.648685 5.471307 2.622579 5.177060 47 H 3.462167 4.386395 6.569943 3.940151 5.954600 48 H 4.608857 3.467872 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442878 6.431309 0.000000 9 N 9.176942 11.266754 7.627291 0.000000 10 C 1.320828 1.357194 5.736794 9.953838 0.000000 11 C 2.201424 1.321532 5.663404 11.336382 2.085638 12 C 2.431784 3.599852 3.369544 10.035343 3.470243 13 C 3.293506 4.409257 2.965303 10.001552 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734167 6.925576 3.169137 10.357301 6.776941 16 C 4.711397 6.427231 1.304398 8.888105 5.982475 17 C 6.029913 8.036487 2.305430 7.756006 7.345659 18 C 5.242472 7.366265 1.377543 6.858406 6.548457 19 C 8.244440 10.391814 6.482176 1.162487 9.106179 20 C 5.631024 7.867930 2.461142 5.389728 6.855031 21 C 6.548278 8.799769 3.730690 4.829853 7.728835 22 C 7.271393 9.522150 4.875023 3.508347 8.344809 23 C 7.191066 9.402566 5.085690 2.591201 8.171520 24 C 6.364105 8.533998 4.248323 3.508869 7.346105 25 C 5.531501 7.727878 2.867757 4.830974 6.646701 26 C 4.017560 4.363368 4.421439 11.335007 4.647092 27 C 4.389671 4.473328 5.177428 11.500559 4.769582 28 C 5.473579 5.047019 6.526684 12.813683 5.614675 29 C 6.165258 5.500881 7.201883 13.904810 6.287119 30 C 5.906967 5.407477 6.683473 13.777982 6.194159 31 C 4.901898 4.858135 5.358666 12.559364 5.423555 32 H 2.100222 2.150303 6.357758 9.659374 1.081906 33 H 3.230202 2.148954 6.155946 12.279573 3.145742 34 H 3.254506 5.039125 1.905309 8.155647 4.395742 35 H 5.082982 6.123225 3.320565 10.940957 6.138244 36 H 6.899890 8.926152 3.349440 7.712871 8.199927 37 H 6.920523 9.125638 4.072032 5.633697 8.125361 38 H 8.104767 10.336333 5.833601 3.491000 9.146940 39 H 6.620279 8.677905 4.888209 3.492308 7.481759 40 H 5.115958 7.206795 2.520819 5.645304 6.207797 41 H 4.181378 4.545564 4.920042 10.691869 4.576070 42 H 7.112481 6.226179 8.275211 14.906220 7.111670 43 H 6.703879 6.076765 7.445127 14.691530 6.962912 44 H 3.259708 3.955396 4.079932 10.964989 4.116298 45 H 2.521044 4.186136 2.760489 9.208785 3.749575 46 H 5.635029 6.959960 2.985499 9.629241 6.663196 47 H 6.634274 7.914944 3.468628 10.540143 7.738840 48 H 6.076770 6.932285 4.175761 11.318397 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207030 4.782693 4.811566 3.912246 4.669242 18 C 6.669694 4.379739 4.263790 3.667442 4.342919 19 C 10.375048 8.959009 8.918543 8.913519 9.256431 20 C 7.386585 5.359560 5.275881 4.929713 5.473907 21 C 8.379752 6.405354 6.522717 6.142180 6.763160 22 C 9.259301 7.483802 7.588281 7.339736 7.878725 23 C 9.257269 7.670898 7.619828 7.537241 7.927625 24 C 8.368481 6.824737 6.587695 6.593360 6.867901 25 C 7.390797 5.626473 5.332564 5.231809 5.558166 26 C 3.299844 2.514513 1.523586 2.534754 2.994815 27 C 3.724553 3.582690 2.532715 3.619721 3.661286 28 C 4.385770 4.722856 3.806967 4.766733 4.653831 29 C 4.687433 5.082012 4.350900 5.121834 5.092993 30 C 4.351268 4.392920 3.848365 4.420314 4.634084 31 C 3.660246 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211505 6.628396 7.627681 33 H 1.081162 2.855834 3.585860 4.860544 5.904541 34 H 4.398167 2.662017 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125481 5.740509 5.870849 4.948534 5.668841 37 H 8.625415 6.561844 6.816747 6.309103 7.040285 38 H 10.098924 8.346794 8.551125 8.270987 8.856986 39 H 8.615723 7.279922 6.927903 7.069103 7.210619 40 H 6.837817 5.136452 4.613960 4.607237 4.787269 41 H 4.019442 3.824102 2.724671 3.859930 3.813249 42 H 5.519606 6.130019 5.434767 6.172652 6.057066 43 H 4.996350 5.073721 4.697679 5.095524 5.347245 44 H 2.718736 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176342 2.732620 4.175844 46 H 6.069168 4.220269 2.783099 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227242 0.000000 21 C 4.719446 3.025700 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762405 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511699 7.359632 28 C 6.122551 8.522671 7.897233 11.845925 8.739209 29 C 6.573673 8.983931 8.545517 12.897393 9.538582 30 C 5.869204 8.214725 7.958900 12.719309 9.088070 31 C 4.527934 6.853056 6.606899 11.479756 7.760380 32 H 6.768702 7.947571 7.061824 8.905555 7.158327 33 H 5.721196 7.616147 7.214114 11.288149 8.079305 34 H 2.422901 4.170342 3.155134 7.093129 3.768217 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825921 2.737535 2.728299 4.581524 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183362 5.881620 4.632053 2.674491 3.407309 40 H 3.779869 4.033607 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264538 9.746002 6.892770 42 H 7.638022 10.050822 9.622081 13.914803 10.608962 43 H 6.515102 8.776846 8.662128 13.614708 9.866076 44 H 3.376578 5.133015 5.001290 9.872365 6.121691 45 H 2.554308 3.921053 3.532122 8.118768 4.475660 46 H 2.763849 4.791631 4.182426 8.565467 5.078069 47 H 2.689320 4.480380 4.393036 9.430287 5.579062 48 H 3.434345 5.703685 5.399192 10.233747 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029840 9.069985 9.021703 7.912359 6.702398 27 C 8.693025 9.599561 9.351458 8.128498 7.044661 28 C 10.075783 10.982453 10.709932 9.465135 8.405907 29 C 10.838893 11.845213 11.698923 10.508771 9.368189 30 C 10.323001 11.429353 11.445986 10.350504 9.120796 31 C 8.969678 10.099949 10.178104 9.135058 7.873470 32 H 7.941591 8.390470 8.112800 7.341099 6.832644 33 H 9.098816 10.063502 10.119932 9.215112 8.157234 34 H 5.100696 5.995084 5.839869 4.722004 3.527773 35 H 6.800798 8.069975 8.397398 7.540827 6.166307 36 H 2.928282 4.248912 5.272154 5.287104 4.290826 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243782 9.035664 8.656315 7.381287 6.398777 42 H 11.916174 12.911440 12.736224 11.525491 10.406914 43 H 11.054664 12.213219 12.312799 11.263159 10.000810 44 H 7.088497 8.245588 8.554953 7.776878 6.541039 45 H 5.419284 6.517924 6.812211 6.091265 4.901685 46 H 6.433153 7.420167 7.299486 6.144453 4.914597 47 H 6.774087 7.930470 8.086531 7.124205 5.812733 48 H 7.825951 8.928226 8.927638 7.816058 6.534590 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616413 5.599617 6.417004 7.180003 7.193849 33 H 3.148717 3.672852 4.081461 4.071343 3.593901 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335365 9.139798 10.509604 11.159107 10.518756 38 H 10.049402 10.624553 12.009661 12.843049 12.381081 39 H 8.133799 8.164817 9.447036 10.583125 10.566930 40 H 5.881167 6.106809 7.445581 8.456917 8.301540 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991595 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651433 4.732408 5.437929 5.220943 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187475 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461388 0.000000 33 H 3.094390 4.161930 0.000000 34 H 4.431121 5.027107 4.973616 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850980 8.752866 8.539056 5.212961 5.205185 37 H 9.141994 8.404781 9.278326 5.630748 6.814901 38 H 11.035604 9.150769 10.906205 7.019719 8.938899 39 H 9.429008 7.387235 9.488375 5.010030 8.078561 40 H 7.113646 6.460531 7.566555 2.739831 5.624309 41 H 3.368901 5.262048 4.237069 3.170741 4.520414 42 H 3.389606 7.959815 4.838313 6.929723 6.060564 43 H 2.135761 7.983202 4.096216 6.552580 4.572748 44 H 2.806689 5.154059 2.676416 3.641912 2.556704 45 H 4.104507 4.599347 3.786180 2.555165 3.024890 46 H 4.246021 7.406212 6.245697 2.639172 3.062187 47 H 4.424282 8.587439 6.821976 3.870536 2.512196 48 H 3.062408 7.870327 5.725514 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305430 0.000000 38 H 4.707907 2.456627 0.000000 39 H 6.301676 4.959124 4.305557 0.000000 40 H 4.763508 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801411 10.082423 7.315675 5.415788 42 H 11.087559 12.242233 13.914582 11.558317 9.475479 43 H 9.723633 11.167239 13.133725 11.531793 9.223276 44 H 6.023660 7.103550 9.054907 8.290275 6.096542 45 H 4.826177 5.525951 7.338600 6.660601 4.587213 46 H 5.803037 6.868186 8.444835 6.372280 4.036946 47 H 5.371088 6.958215 8.858616 7.544191 5.157704 48 H 6.700422 8.105699 9.917322 8.081532 5.697116 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477847 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490509 6.393070 6.056208 4.762102 4.404144 47 H 4.891494 6.870120 5.981905 4.903613 4.822736 48 H 3.550661 5.128922 4.541799 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562583033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000011 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1099 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 0.000000644 0.000000198 2 9 0.000000327 0.000001086 0.000000645 3 9 -0.000000328 0.000000461 -0.000000082 4 8 -0.000000157 0.000000004 -0.000000054 5 7 0.000000690 -0.000000097 0.000000419 6 7 0.000000691 -0.000000527 0.000000245 7 7 0.000000977 -0.000000452 0.000000493 8 7 -0.000000264 0.000000071 -0.000000194 9 7 -0.000000411 -0.000002089 -0.000001099 10 6 0.000000872 -0.000000757 0.000000384 11 6 0.000000758 -0.000000089 0.000000483 12 6 0.000000440 0.000000174 0.000000393 13 6 0.000000021 0.000000353 0.000000073 14 6 -0.000000176 0.000000657 0.000000184 15 6 -0.000000567 0.000000806 -0.000000071 16 6 -0.000000147 0.000000376 -0.000000011 17 6 -0.000000065 0.000000178 0.000000067 18 6 -0.000000098 -0.000000164 -0.000000058 19 6 -0.000000515 -0.000001654 -0.000001079 20 6 -0.000000203 -0.000000535 -0.000000307 21 6 -0.000000068 -0.000000718 -0.000000390 22 6 -0.000000143 -0.000001128 -0.000000568 23 6 -0.000000280 -0.000001359 -0.000000718 24 6 -0.000000437 -0.000001146 -0.000000723 25 6 -0.000000430 -0.000000725 -0.000000552 26 6 0.000000049 0.000000565 0.000000187 27 6 -0.000000254 0.000000440 0.000000116 28 6 -0.000000163 0.000000578 0.000000175 29 6 -0.000000035 0.000000988 0.000000316 30 6 0.000000075 0.000001150 0.000000564 31 6 0.000000231 0.000000854 0.000000547 32 1 0.000000927 -0.000001056 0.000000229 33 1 0.000000865 0.000000224 0.000000689 34 1 -0.000000111 -0.000000134 -0.000000171 35 1 -0.000000003 0.000000872 0.000000354 36 1 -0.000000021 0.000000165 0.000000075 37 1 0.000000059 -0.000000572 -0.000000179 38 1 -0.000000058 -0.000001265 -0.000000541 39 1 -0.000000593 -0.000001295 -0.000000938 40 1 -0.000000473 -0.000000589 -0.000000589 41 1 -0.000000279 0.000000140 -0.000000158 42 1 -0.000000066 0.000001139 0.000000382 43 1 0.000000232 0.000001424 0.000000718 44 1 0.000000622 0.000000438 0.000000605 45 1 0.000000491 0.000000036 0.000000336 46 1 -0.000000724 0.000000543 -0.000000289 47 1 -0.000000703 0.000000997 -0.000000099 48 1 -0.000000599 0.000000988 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000027 Search for a local minimum. Step number 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= -8.64D-12 DEPred=-1.29D-12 R= 6.69D+00 Trust test= 6.69D+00 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.15187698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 -0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96622 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 -0.00000 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D84 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13959 D85 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.11743 -0.00000 0.00000 -0.00000 -0.00000 -3.11743 D88 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D91 0.00627 -0.00000 0.00000 -0.00000 -0.00000 0.00627 D92 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D96 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13299 -0.00000 0.00000 0.00000 0.00000 -3.13298 D99 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D100 0.00487 -0.00000 0.00000 0.00000 0.00000 0.00487 D101 -3.12679 -0.00000 0.00000 0.00000 0.00000 -3.12679 D102 0.01503 -0.00000 0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.327696D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976751 6.695598 2 9 0 -1.994332 10.815300 2.800161 3 9 0 2.387433 9.359500 -0.035675 4 8 0 1.081007 8.426309 4.480075 5 7 0 1.111721 11.204392 5.090344 6 7 0 2.122923 10.931872 5.939925 7 7 0 2.690444 12.624078 4.552355 8 7 0 -0.489789 7.380850 6.490491 9 7 0 3.765623 4.212190 11.970148 10 6 0 3.042700 11.807993 5.577975 11 6 0 1.467071 12.210272 4.272046 12 6 0 -0.110324 10.433975 5.116347 13 6 0 -0.055213 9.193691 4.184461 14 6 0 -1.352949 8.342993 4.379186 15 6 0 -1.366351 7.119120 3.456259 16 6 0 -1.476126 7.894299 5.808610 17 6 0 -2.183973 7.277373 8.050632 18 6 0 -0.864729 7.031734 7.769226 19 6 0 2.980444 4.692240 11.259921 20 6 0 0.122832 6.437035 8.679356 21 6 0 -0.115417 6.360079 10.059237 22 6 0 0.815448 5.786405 10.908633 23 6 0 2.015157 5.281928 10.387159 24 6 0 2.268663 5.359981 9.011457 25 6 0 1.328005 5.933020 8.170797 26 6 0 0.069226 9.646552 2.735066 27 6 0 1.185625 9.289126 1.978592 28 6 0 1.300301 9.719488 0.666064 29 6 0 0.336648 10.505359 0.054533 30 6 0 -0.781841 10.868903 0.796897 31 6 0 -0.894627 10.438575 2.108513 32 1 0 4.000349 11.863019 6.078376 33 1 0 0.811855 12.606940 3.508989 34 1 0 0.897433 7.979330 5.329611 35 1 0 -2.211484 8.977554 4.142629 36 1 0 -2.733965 7.070049 8.957438 37 1 0 -1.029308 6.766701 10.479630 38 1 0 0.623710 5.733848 11.974873 39 1 0 3.197023 4.969345 8.608656 40 1 0 1.518838 5.987125 7.104861 41 1 0 1.958418 8.674986 2.423761 42 1 0 0.460286 10.822969 -0.974648 43 1 0 -1.568518 11.481843 0.371004 44 1 0 -0.941631 11.084352 4.839495 45 1 0 -0.251108 10.109707 6.148896 46 1 0 -0.485590 6.498869 3.638247 47 1 0 -2.260926 6.517505 3.635831 48 1 0 -1.365839 7.427487 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916607 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441516 3.878646 5.595278 2.844489 0.000000 6 N 5.931751 5.179140 6.184667 3.081330 1.348549 7 N 7.626896 5.318739 5.639086 4.496307 2.190275 8 N 2.553697 5.260954 7.401642 2.757201 4.375468 9 N 9.342770 12.683328 13.135219 9.003730 10.161977 10 C 7.212071 5.837241 6.159347 4.060716 2.081057 11 C 6.590534 4.011696 5.246944 3.809291 1.344500 12 C 4.083910 3.009919 5.825514 2.419677 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712537 3.806123 5.594980 2.957448 5.049804 16 C 1.734592 4.225109 7.157483 2.930353 4.262577 17 C 1.713029 6.334061 9.519525 4.972829 5.919998 18 C 2.540625 6.346888 8.769922 4.068077 5.337962 19 C 8.183118 11.567532 12.236236 7.969784 9.163184 20 C 3.979654 7.629975 9.466836 4.744394 6.048686 21 C 4.695207 8.722012 10.824418 6.068590 7.047207 22 C 6.069208 9.946455 11.619640 6.954565 7.955806 23 C 6.759193 10.210619 11.198243 6.756731 7.996751 24 C 6.292590 9.301281 9.892465 5.598778 7.132375 25 C 4.977816 7.982375 8.955966 4.460821 6.109282 26 C 5.260947 2.372442 3.624015 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648172 3.654683 28 C 7.588211 4.075509 1.343088 4.033247 4.670627 29 C 7.835509 3.614970 2.350925 4.945901 5.142838 30 C 6.922660 2.342237 3.607737 4.796067 4.704446 31 C 5.602348 1.352646 4.066185 3.684650 3.674673 32 H 7.999574 6.912352 6.800788 4.784151 3.123167 33 H 6.771558 3.403983 5.058948 4.300364 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241017 35 H 2.843641 2.286194 6.225282 3.355329 4.111041 36 H 2.447687 7.244724 10.599357 6.036574 6.843720 37 H 4.419059 8.734796 11.356424 6.572853 7.302158 38 H 6.765842 10.809748 12.669228 7.976871 8.806914 39 H 7.118192 9.739813 9.728996 5.785612 7.456729 40 H 4.922035 7.360983 7.944472 3.609822 5.607485 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990265 6.111790 43 H 7.364437 2.554682 4.507690 5.765478 5.434412 44 H 4.146602 2.310725 6.150208 3.359381 2.072098 45 H 3.494408 3.840667 6.765621 2.719067 2.043568 46 H 4.204347 4.648684 5.471305 2.622580 5.177059 47 H 3.462166 4.386394 6.569942 3.940151 5.954600 48 H 4.608855 3.467870 4.877592 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442876 6.431306 0.000000 9 N 9.176937 11.266744 7.627291 0.000000 10 C 1.320828 1.357194 5.736790 9.953829 0.000000 11 C 2.201424 1.321532 5.663402 11.336376 2.085638 12 C 2.431783 3.599852 3.369546 10.035345 3.470243 13 C 3.293509 4.409255 2.965304 10.001553 4.286435 14 C 4.606504 5.891239 2.475556 10.044203 5.724076 15 C 5.734170 6.925573 3.169137 10.357302 6.776942 16 C 4.711395 6.427229 1.304398 8.888105 5.982473 17 C 6.029909 8.036488 2.305430 7.756007 7.345656 18 C 5.242470 7.366263 1.377543 6.858406 6.548453 19 C 8.244435 10.391805 6.482176 1.162487 9.106170 20 C 5.631022 7.867927 2.461142 5.389728 6.855026 21 C 6.548297 8.799789 3.730693 4.829853 7.728854 22 C 7.271409 9.522167 4.875026 3.508347 8.344825 23 C 7.191062 9.402559 5.085691 2.591201 8.171513 24 C 6.364080 8.533967 4.248321 3.508870 7.346073 25 C 5.531473 7.727846 2.867754 4.830974 6.646669 26 C 4.017566 4.363368 4.421440 11.335007 4.647097 27 C 4.389681 4.473325 5.177428 11.500559 4.769589 28 C 5.473590 5.047018 6.526684 12.813682 5.614684 29 C 6.165268 5.500884 7.201883 13.904809 6.287128 30 C 5.906975 5.407482 6.683474 13.777982 6.194167 31 C 4.901904 4.858139 5.358667 12.559364 5.423561 32 H 2.100222 2.150303 6.357753 9.659361 1.081906 33 H 3.230202 2.148954 6.155945 12.279568 3.145742 34 H 3.254507 5.039117 1.905310 8.155647 4.395739 35 H 5.082982 6.123226 3.320565 10.940957 6.138245 36 H 6.899885 8.926152 3.349440 7.712873 8.199923 37 H 6.920559 9.125678 4.072037 5.633696 8.125398 38 H 8.104794 10.336365 5.833604 3.491000 9.146970 39 H 6.620237 8.677853 4.888206 3.492308 7.481707 40 H 5.115908 7.206739 2.520813 5.645303 6.207740 41 H 4.181388 4.545558 4.920041 10.691868 4.576076 42 H 7.112491 6.226183 8.275212 14.906219 7.111680 43 H 6.703886 6.076772 7.445128 14.691530 6.962920 44 H 3.259707 3.955398 4.079936 10.964993 4.116298 45 H 2.521041 4.186136 2.760492 9.208789 3.749573 46 H 5.635031 6.959955 2.985499 9.629241 6.663196 47 H 6.634275 7.914942 3.468627 10.540142 7.738839 48 H 6.076774 6.932283 4.175761 11.318398 6.976622 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380057 1.552338 0.000000 14 C 4.787467 2.541600 1.563881 0.000000 15 C 5.883334 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965569 2.518982 1.503247 2.479215 17 C 7.207033 4.782697 4.811567 3.912246 4.669241 18 C 6.669695 4.379742 4.263792 3.667442 4.342919 19 C 10.375043 8.959011 8.918544 8.913519 9.256431 20 C 7.386584 5.359564 5.275882 4.929713 5.473906 21 C 8.379774 6.405374 6.522727 6.142183 6.763157 22 C 9.259318 7.483819 7.588290 7.339739 7.878721 23 C 9.257265 7.670901 7.619829 7.537241 7.927625 24 C 8.368456 6.824725 6.587687 6.593358 6.867905 25 C 7.390770 5.626460 5.332555 5.231806 5.558170 26 C 3.299839 2.514513 1.523586 2.534754 2.994815 27 C 3.724545 3.582690 2.532715 3.619720 3.661285 28 C 4.385764 4.722856 3.806967 4.766733 4.653830 29 C 4.687430 5.082012 4.350900 5.121834 5.092992 30 C 4.351268 4.392920 3.848364 4.420314 4.634083 31 C 3.660246 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211507 6.628396 7.627683 33 H 1.081162 2.855834 3.585853 4.860541 5.904535 34 H 4.398159 2.662018 1.921868 2.469772 3.061719 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125484 5.740511 5.870850 4.948534 5.668840 37 H 8.625455 6.561877 6.816766 6.309109 7.040279 38 H 10.098954 8.346819 8.551139 8.270991 8.856981 39 H 8.615680 7.279900 6.927888 7.069099 7.210624 40 H 6.837769 5.136422 4.613940 4.607231 4.787277 41 H 4.019432 3.824103 2.724671 3.859930 3.813248 42 H 5.519603 6.130019 5.434766 6.172652 6.057065 43 H 4.996353 5.073721 4.697679 5.095524 5.347244 44 H 2.718739 1.091196 2.188471 2.810003 4.220994 45 H 3.299558 1.091388 2.176342 2.732619 4.175844 46 H 6.069161 4.220269 2.783099 2.168432 1.092506 47 H 6.834496 4.706990 3.511145 2.170116 1.092910 48 H 5.863050 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719448 3.025698 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772229 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541159 4.942221 3.762451 2.451143 2.423824 25 C 4.158088 3.762408 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280738 6.755625 27 C 4.868212 7.229869 6.544556 10.511699 7.359632 28 C 6.122551 8.522671 7.897233 11.845924 8.739209 29 C 6.573673 8.983931 8.545518 12.897393 9.538582 30 C 5.869204 8.214726 7.958901 12.719309 9.088071 31 C 4.527935 6.853057 6.606900 11.479757 7.760381 32 H 6.768699 7.947565 7.061819 8.905543 7.158320 33 H 5.721197 7.616153 7.214117 11.288145 8.079306 34 H 2.422901 4.170343 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603777 2.939273 37 H 4.825925 2.737530 2.728300 4.581524 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183359 5.881624 4.632053 2.674491 3.407310 40 H 3.779866 4.033613 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746001 6.892770 42 H 7.638022 10.050822 9.622082 13.914802 10.608962 43 H 6.515103 8.776847 8.662129 13.614709 9.866077 44 H 3.376582 5.133021 5.001296 9.872368 6.121697 45 H 2.554309 3.921056 3.532127 8.118772 4.475665 46 H 2.763849 4.791630 4.182425 8.565467 5.078069 47 H 2.689319 4.480378 4.393034 9.430286 5.579061 48 H 3.434345 5.703684 5.399192 10.233747 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029849 9.069994 9.021703 7.912351 6.702389 27 C 8.693034 9.599569 9.351458 8.128489 7.044651 28 C 10.075791 10.982461 10.709932 9.465126 8.405898 29 C 10.838902 11.845221 11.698923 10.508762 9.368181 30 C 10.323010 11.429362 11.445986 10.350497 9.120788 31 C 8.969688 10.099958 10.178105 9.135050 7.873461 32 H 7.941608 8.390484 8.112790 7.341063 6.832608 33 H 9.098838 10.063521 10.119929 9.215089 8.157210 34 H 5.100705 5.995092 5.839869 4.721996 3.527763 35 H 6.800802 8.069979 8.397398 7.540824 6.166304 36 H 2.928277 4.248909 5.272157 5.287110 4.290832 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243791 9.035671 8.656314 7.381277 6.398767 42 H 11.916183 12.911448 12.736224 11.525483 10.406906 43 H 11.054674 12.213228 12.312800 11.263151 10.000802 44 H 7.088519 8.245606 8.554958 7.776868 6.541028 45 H 5.419306 6.517943 6.812215 6.091255 4.901672 46 H 6.433149 7.420163 7.299486 6.144458 4.914603 47 H 6.774077 7.930462 8.086530 7.124211 5.812741 48 H 7.825949 8.928224 8.927638 7.816061 6.534593 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616420 5.599627 6.417017 7.180016 7.193860 33 H 3.148707 3.672834 4.081443 4.071330 3.593895 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335382 9.139814 10.509619 11.159124 10.518774 38 H 10.049415 10.624565 12.009674 12.843062 12.381095 39 H 8.133784 8.164801 9.447019 10.583110 10.566916 40 H 5.881147 6.106789 7.445562 8.456899 8.301523 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930176 4.986491 4.051487 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321366 3.651431 4.732406 5.437927 5.220941 47 H 4.003989 4.723033 5.635117 5.956179 5.402027 48 H 2.662833 3.187475 3.923729 4.232046 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461396 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027105 4.973607 0.000000 35 H 2.829545 7.117576 4.765975 3.474297 0.000000 36 H 7.850981 8.752859 8.539063 5.212961 5.205184 37 H 9.142012 8.404817 9.278368 5.630763 6.814909 38 H 11.035618 9.150798 10.906236 7.019731 8.938904 39 H 9.428994 7.387178 9.488335 5.010016 8.078556 40 H 7.113628 6.460472 7.566510 2.739806 5.624303 41 H 3.368901 5.262058 4.237050 3.170741 4.520414 42 H 3.389606 7.959830 4.838301 6.929723 6.060564 43 H 2.135761 7.983212 4.096214 6.552580 4.572748 44 H 2.806688 5.154058 2.676422 3.641913 2.556706 45 H 4.104506 4.599344 3.786182 2.555167 3.024888 46 H 4.246019 7.406213 6.245687 2.639172 3.062187 47 H 4.424281 8.587439 6.821971 3.870536 2.512196 48 H 3.062407 7.870332 5.725506 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305416 0.000000 38 H 4.707901 2.456625 0.000000 39 H 6.301684 4.959123 4.305557 0.000000 40 H 4.763517 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801426 10.082435 7.315657 5.415767 42 H 11.087559 12.242250 13.914595 11.558302 9.475462 43 H 9.723633 11.167257 13.133739 11.531779 9.223260 44 H 6.023666 7.103585 9.054933 8.290256 6.096517 45 H 4.826179 5.525987 7.338627 6.660581 4.587184 46 H 5.803036 6.868179 8.444829 6.372287 4.036958 47 H 5.371086 6.958201 8.858604 7.544202 5.157721 48 H 6.700421 8.105695 9.917318 8.081536 5.697122 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529724 0.000000 45 H 4.562572 7.194422 6.082957 1.772368 0.000000 46 H 3.490507 6.393068 6.056207 4.762103 4.404145 47 H 4.891493 6.870119 5.981904 4.903615 4.822735 48 H 3.550660 5.128921 4.541798 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563626858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000021 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3110 1481. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000115 0.000000624 0.000000284 2 9 0.000000274 0.000001093 0.000000678 3 9 -0.000000394 0.000000475 -0.000000020 4 8 -0.000000114 -0.000000011 -0.000000173 5 7 0.000000611 -0.000000171 0.000000330 6 7 0.000000707 -0.000000570 0.000000363 7 7 0.000000887 -0.000000488 0.000000500 8 7 -0.000000146 -0.000000019 -0.000000036 9 7 -0.000000441 -0.000002064 -0.000001132 10 6 0.000000850 -0.000000696 0.000000218 11 6 0.000000967 0.000000037 0.000000602 12 6 0.000000456 0.000000135 0.000000389 13 6 0.000000103 0.000000285 0.000000269 14 6 -0.000000138 0.000000619 0.000000091 15 6 -0.000000561 0.000000782 -0.000000090 16 6 -0.000000028 0.000000413 0.000000141 17 6 -0.000000036 0.000000191 0.000000007 18 6 -0.000000223 -0.000000052 -0.000000243 19 6 -0.000000459 -0.000001711 -0.000001018 20 6 -0.000000223 -0.000000516 -0.000000379 21 6 -0.000000098 -0.000000723 -0.000000291 22 6 -0.000000028 -0.000001148 -0.000000558 23 6 -0.000000344 -0.000001316 -0.000000739 24 6 -0.000000481 -0.000001152 -0.000000714 25 6 -0.000000308 -0.000000795 -0.000000572 26 6 -0.000000040 0.000000558 0.000000318 27 6 -0.000000031 0.000000376 -0.000000056 28 6 -0.000000205 0.000000659 0.000000046 29 6 -0.000000062 0.000000966 0.000000426 30 6 0.000000212 0.000001113 0.000000460 31 6 0.000000078 0.000001009 0.000000375 32 1 0.000000916 -0.000001067 0.000000223 33 1 0.000000839 0.000000219 0.000000699 34 1 -0.000000211 -0.000000114 -0.000000125 35 1 -0.000000044 0.000000927 0.000000334 36 1 0.000000007 0.000000158 0.000000030 37 1 0.000000052 -0.000000529 -0.000000179 38 1 -0.000000050 -0.000001237 -0.000000553 39 1 -0.000000622 -0.000001313 -0.000000935 40 1 -0.000000512 -0.000000611 -0.000000588 41 1 -0.000000260 0.000000115 -0.000000118 42 1 -0.000000069 0.000001120 0.000000438 43 1 0.000000252 0.000001399 0.000000754 44 1 0.000000579 0.000000458 0.000000566 45 1 0.000000468 0.000000018 0.000000381 46 1 -0.000000703 0.000000543 -0.000000275 47 1 -0.000000717 0.000001005 -0.000000089 48 1 -0.000000598 0.000001007 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000033 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 1.36D-11 DEPred=-5.33D-12 R=-2.56D+00 Trust test=-2.56D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.47975346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85590 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 -0.00000 -0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00329 D11 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3.13826 0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000017 0.000004 NO Predicted change in Energy=-5.521330D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964500 7.976749 6.695597 2 9 0 -1.994332 10.815295 2.800160 3 9 0 2.387440 9.359509 -0.035670 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111715 11.204394 5.090345 6 7 0 2.122924 10.931873 5.939918 7 7 0 2.690427 12.624093 4.552357 8 7 0 -0.489788 7.380846 6.490490 9 7 0 3.765618 4.212182 11.970148 10 6 0 3.042694 11.808002 5.577969 11 6 0 1.467056 12.210284 4.272053 12 6 0 -0.110326 10.433972 5.116349 13 6 0 -0.055211 9.193689 4.184461 14 6 0 -1.352946 8.342989 4.379184 15 6 0 -1.366345 7.119116 3.456257 16 6 0 -1.476124 7.894296 5.808608 17 6 0 -2.183972 7.277373 8.050631 18 6 0 -0.864728 7.031732 7.769225 19 6 0 2.980440 4.692233 11.259921 20 6 0 0.122833 6.437033 8.679356 21 6 0 -0.115404 6.360106 10.059240 22 6 0 0.815460 5.786430 10.908637 23 6 0 2.015155 5.281924 10.387159 24 6 0 2.268648 5.359949 9.011453 25 6 0 1.327992 5.932990 8.170792 26 6 0 0.069229 9.646552 2.735067 27 6 0 1.185630 9.289130 1.978594 28 6 0 1.300306 9.719494 0.666067 29 6 0 0.336653 10.505363 0.054535 30 6 0 -0.781838 10.868903 0.796898 31 6 0 -0.894625 10.438574 2.108513 32 1 0 4.000346 11.863029 6.078365 33 1 0 0.811832 12.606954 3.509003 34 1 0 0.897434 7.979328 5.329612 35 1 0 -2.211482 8.977549 4.142626 36 1 0 -2.733963 7.070048 8.957437 37 1 0 -1.029283 6.766753 10.479635 38 1 0 0.623733 5.733896 11.974880 39 1 0 3.196997 4.969289 8.608649 40 1 0 1.518814 5.987074 7.104854 41 1 0 1.958424 8.674991 2.423764 42 1 0 0.460292 10.822974 -0.974645 43 1 0 -1.568516 11.481842 0.371004 44 1 0 -0.941636 11.084346 4.839497 45 1 0 -0.251108 10.109702 6.148898 46 1 0 -0.485584 6.498866 3.638246 47 1 0 -2.260920 6.517500 3.635828 48 1 0 -1.365831 7.427484 2.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441513 3.878644 5.595275 2.844492 0.000000 6 N 5.931753 5.179138 6.184655 3.081329 1.348549 7 N 7.626892 5.318733 5.639087 4.496316 2.190276 8 N 2.553697 5.260954 7.401643 2.757201 4.375470 9 N 9.342770 12.683328 13.135220 9.003731 10.161984 10 C 7.212071 5.837236 6.159336 4.060719 2.081057 11 C 6.590528 4.011692 5.246952 3.809302 1.344501 12 C 4.083905 3.009920 5.825513 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842908 15 C 3.712540 3.806123 5.594982 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972828 5.919996 18 C 2.540625 6.346886 8.769922 4.068076 5.337962 19 C 8.183118 11.567533 12.236237 7.969784 9.163190 20 C 3.979654 7.629974 9.466836 4.744393 6.048687 21 C 4.695208 8.722003 10.824410 6.068581 7.047189 22 C 6.069209 9.946447 11.619633 6.954558 7.955792 23 C 6.759192 10.210619 11.198244 6.756731 7.996756 24 C 6.292588 9.301289 9.892474 5.598788 7.132400 25 C 4.977815 7.982383 8.955975 4.460833 6.109307 26 C 5.260946 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588212 4.075509 1.343088 4.033246 4.670624 29 C 7.835509 3.614970 2.350925 4.945901 5.142834 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602347 1.352646 4.066185 3.684650 3.674670 32 H 7.999577 6.912347 6.800772 4.784152 3.123167 33 H 6.771548 3.403977 5.058967 4.300377 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241021 35 H 2.843641 2.286194 6.225283 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036573 6.843717 37 H 4.419061 8.734779 11.356409 6.572836 7.302122 38 H 6.765843 10.809735 12.669216 7.976859 8.806889 39 H 7.118190 9.739827 9.729012 5.785629 7.456769 40 H 4.922032 7.361000 7.944490 3.609848 5.607532 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111786 43 H 7.364436 2.554682 4.507690 5.765478 5.434408 44 H 4.146594 2.310726 6.150209 3.359381 2.072097 45 H 3.494405 3.840669 6.765620 2.719066 2.043569 46 H 4.204349 4.648685 5.471308 2.622579 5.177060 47 H 3.462170 4.386394 6.569944 3.940151 5.954600 48 H 4.608858 3.467871 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431311 0.000000 9 N 9.176948 11.266761 7.627291 0.000000 10 C 1.320828 1.357194 5.736796 9.953846 0.000000 11 C 2.201424 1.321532 5.663406 11.336387 2.085638 12 C 2.431784 3.599852 3.369545 10.035346 3.470243 13 C 3.293506 4.409257 2.965303 10.001553 4.286434 14 C 4.606504 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169136 10.357299 6.776942 16 C 4.711397 6.427231 1.304398 8.888104 5.982475 17 C 6.029912 8.036486 2.305430 7.756006 7.345658 18 C 5.242474 7.366266 1.377543 6.858405 6.548458 19 C 8.244446 10.391820 6.482175 1.162487 9.106186 20 C 5.631027 7.867933 2.461142 5.389728 6.855034 21 C 6.548281 8.799772 3.730690 4.829853 7.728839 22 C 7.271397 9.522154 4.875023 3.508347 8.344814 23 C 7.191071 9.402572 5.085690 2.591201 8.171526 24 C 6.364111 8.534004 4.248323 3.508869 7.346111 25 C 5.531506 7.727882 2.867756 4.830973 6.646706 26 C 4.017559 4.363368 4.421440 11.335008 4.647091 27 C 4.389671 4.473327 5.177429 11.500560 4.769581 28 C 5.473578 5.047017 6.526684 12.813683 5.614674 29 C 6.165257 5.500879 7.201883 13.904810 6.287117 30 C 5.906967 5.407476 6.683474 13.777982 6.194158 31 C 4.901898 4.858134 5.358667 12.559365 5.423554 32 H 2.100222 2.150303 6.357760 9.659382 1.081906 33 H 3.230202 2.148954 6.155947 12.279578 3.145742 34 H 3.254508 5.039126 1.905309 8.155648 4.395744 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899889 8.926150 3.349440 7.712871 8.199926 37 H 6.920525 9.125640 4.072032 5.633697 8.125363 38 H 8.104770 10.336338 5.833601 3.491000 9.146945 39 H 6.620285 8.677911 4.888209 3.492308 7.481766 40 H 5.115962 7.206799 2.520818 5.645304 6.207801 41 H 4.181378 4.545564 4.920042 10.691869 4.576070 42 H 7.112480 6.226177 8.275212 14.906220 7.111668 43 H 6.703879 6.076763 7.445128 14.691531 6.962911 44 H 3.259708 3.955395 4.079933 10.964992 4.116298 45 H 2.521044 4.186136 2.760491 9.208789 3.749575 46 H 5.635030 6.959961 2.985498 9.629238 6.663197 47 H 6.634275 7.914944 3.468627 10.540140 7.738840 48 H 6.076770 6.932285 4.175760 11.318395 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380061 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207029 4.782692 4.811565 3.912246 4.669243 18 C 6.669694 4.379739 4.263790 3.667442 4.342919 19 C 10.375053 8.959011 8.918544 8.913518 9.256429 20 C 7.386587 5.359562 5.275881 4.929713 5.473906 21 C 8.379755 6.405356 6.522717 6.142180 6.763160 22 C 9.259304 7.483804 7.588281 7.339737 7.878723 23 C 9.257273 7.670900 7.619828 7.537241 7.927624 24 C 8.368485 6.824739 6.587696 6.593360 6.867900 25 C 7.390800 5.626475 5.332565 5.231809 5.558164 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724553 3.582690 2.532715 3.619721 3.661287 28 C 4.385769 4.722856 3.806967 4.766733 4.653832 29 C 4.687432 5.082012 4.350900 5.121835 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634084 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585859 4.860543 5.904541 34 H 4.398168 2.662018 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125479 5.740507 5.870848 4.948534 5.668842 37 H 8.625416 6.561846 6.816748 6.309103 7.040285 38 H 10.098927 8.346796 8.551126 8.270987 8.856985 39 H 8.615728 7.279925 6.927904 7.069103 7.210617 40 H 6.837820 5.136454 4.613961 4.607236 4.787267 41 H 4.019442 3.824102 2.724671 3.859931 3.813250 42 H 5.519605 6.130019 5.434767 6.172652 6.057067 43 H 4.996349 5.073721 4.697679 5.095525 5.347245 44 H 2.718735 1.091196 2.188471 2.810000 4.220992 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025700 2.501347 3.715869 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541159 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762405 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511699 7.359632 28 C 6.122551 8.522671 7.897233 11.845925 8.739209 29 C 6.573673 8.983931 8.545517 12.897394 9.538582 30 C 5.869204 8.214725 7.958900 12.719310 9.088071 31 C 4.527934 6.853055 6.606899 11.479757 7.760381 32 H 6.768703 7.947570 7.061826 8.905563 7.158330 33 H 5.721195 7.616145 7.214115 11.288153 8.079306 34 H 2.422900 4.170342 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825921 2.737535 2.728299 4.581524 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183361 5.881620 4.632053 2.674490 3.407309 40 H 3.779868 4.033607 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050822 9.622081 13.914803 10.608962 43 H 6.515102 8.776845 8.662128 13.614709 9.866076 44 H 3.376577 5.133013 5.001290 9.872367 6.121693 45 H 2.554308 3.921051 3.532123 8.118771 4.475662 46 H 2.763849 4.791631 4.182425 8.565464 5.078068 47 H 2.689320 4.480381 4.393035 9.430284 5.579061 48 H 3.434345 5.703686 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029840 9.069986 9.021703 7.912360 6.702398 27 C 8.693026 9.599561 9.351458 8.128499 7.044661 28 C 10.075783 10.982454 10.709933 9.465135 8.405907 29 C 10.838894 11.845214 11.698923 10.508771 9.368190 30 C 10.323001 11.429354 11.445987 10.350505 9.120797 31 C 8.969679 10.099950 10.178105 9.135059 7.873470 32 H 7.941595 8.390476 8.112807 7.341106 6.832649 33 H 9.098818 10.063505 10.119935 9.215116 8.157236 34 H 5.100697 5.995085 5.839870 4.722005 3.527774 35 H 6.800799 8.069976 8.397398 7.540827 6.166307 36 H 2.928282 4.248912 5.272154 5.287104 4.290826 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243783 9.035664 8.656315 7.381287 6.398778 42 H 11.916175 12.911440 12.736225 11.525491 10.406914 43 H 11.054665 12.213220 12.312800 11.263159 10.000811 44 H 7.088499 8.245590 8.554956 7.776880 6.541040 45 H 5.419286 6.517926 6.812213 6.091268 4.901688 46 H 6.433152 7.420165 7.299484 6.144451 4.914595 47 H 6.774086 7.930468 8.086528 7.124202 5.812731 48 H 7.825950 8.928225 8.927636 7.816056 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616413 5.599616 6.417002 7.180001 7.193849 33 H 3.148717 3.672851 4.081460 4.071342 3.593900 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294803 8.306129 9.593837 10.024557 9.210673 37 H 8.335365 9.139798 10.509604 11.159108 10.518757 38 H 10.049403 10.624553 12.009662 12.843049 12.381082 39 H 8.133800 8.164817 9.447036 10.583125 10.566931 40 H 5.881167 6.106809 7.445581 8.456917 8.301540 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321367 3.651434 4.732409 5.437930 5.220943 47 H 4.003989 4.723035 5.635119 5.956181 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461388 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027109 4.973617 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850980 8.752865 8.539053 5.212960 5.205185 37 H 9.141995 8.404783 9.278328 5.630748 6.814902 38 H 11.035605 9.150775 10.906208 7.019720 8.938899 39 H 9.429009 7.387243 9.488379 5.010031 8.078561 40 H 7.113646 6.460537 7.566557 2.739832 5.624308 41 H 3.368901 5.262048 4.237069 3.170741 4.520414 42 H 3.389606 7.959814 4.838312 6.929723 6.060564 43 H 2.135761 7.983201 4.096214 6.552580 4.572748 44 H 2.806689 5.154059 2.676416 3.641912 2.556703 45 H 4.104507 4.599347 3.786179 2.555166 3.024890 46 H 4.246021 7.406213 6.245697 2.639171 3.062187 47 H 4.424281 8.587439 6.821975 3.870535 2.512196 48 H 3.062408 7.870328 5.725514 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305430 0.000000 38 H 4.707906 2.456627 0.000000 39 H 6.301676 4.959124 4.305556 0.000000 40 H 4.763508 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801411 10.082423 7.315675 5.415788 42 H 11.087559 12.242234 13.914583 11.558317 9.475479 43 H 9.723632 11.167240 13.133726 11.531793 9.223276 44 H 6.023658 7.103552 9.054909 8.290278 6.096544 45 H 4.826174 5.525952 7.338603 6.660604 4.587215 46 H 5.803038 6.868186 8.444834 6.372277 4.036943 47 H 5.371090 6.958215 8.858614 7.544188 5.157701 48 H 6.700423 8.105699 9.917321 8.081529 5.697114 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762102 4.404145 47 H 4.891495 6.870120 5.981905 4.903612 4.822736 48 H 3.550662 5.128923 4.541799 4.411930 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562165124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000018 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3634 724. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 0.000000631 0.000000205 2 9 0.000000366 0.000001075 0.000000629 3 9 -0.000000299 0.000000450 -0.000000105 4 8 -0.000000146 -0.000000012 -0.000000021 5 7 0.000000662 -0.000000140 0.000000517 6 7 0.000000635 -0.000000509 0.000000125 7 7 0.000001086 -0.000000410 0.000000527 8 7 -0.000000246 0.000000086 -0.000000245 9 7 -0.000000434 -0.000002077 -0.000001119 10 6 0.000000869 -0.000000729 0.000000386 11 6 0.000000714 -0.000000194 0.000000501 12 6 0.000000466 0.000000235 0.000000391 13 6 -0.000000009 0.000000372 0.000000046 14 6 -0.000000185 0.000000643 0.000000194 15 6 -0.000000581 0.000000826 -0.000000069 16 6 -0.000000195 0.000000396 0.000000013 17 6 -0.000000107 0.000000178 0.000000058 18 6 -0.000000075 -0.000000156 -0.000000055 19 6 -0.000000409 -0.000001711 -0.000000985 20 6 -0.000000191 -0.000000544 -0.000000315 21 6 -0.000000091 -0.000000709 -0.000000379 22 6 -0.000000222 -0.000001094 -0.000000550 23 6 -0.000000275 -0.000001365 -0.000000722 24 6 -0.000000430 -0.000001135 -0.000000787 25 6 -0.000000449 -0.000000706 -0.000000592 26 6 0.000000053 0.000000572 0.000000126 27 6 -0.000000302 0.000000447 0.000000166 28 6 -0.000000158 0.000000570 0.000000202 29 6 -0.000000024 0.000000992 0.000000284 30 6 0.000000034 0.000001156 0.000000627 31 6 0.000000241 0.000000825 0.000000579 32 1 0.000000934 -0.000001054 0.000000229 33 1 0.000000859 0.000000243 0.000000671 34 1 -0.000000093 -0.000000140 -0.000000178 35 1 0.000000013 0.000000866 0.000000355 36 1 -0.000000036 0.000000160 0.000000079 37 1 0.000000070 -0.000000583 -0.000000181 38 1 -0.000000064 -0.000001267 -0.000000522 39 1 -0.000000574 -0.000001301 -0.000000948 40 1 -0.000000468 -0.000000592 -0.000000575 41 1 -0.000000290 0.000000145 -0.000000163 42 1 -0.000000064 0.000001145 0.000000363 43 1 0.000000228 0.000001430 0.000000708 44 1 0.000000618 0.000000426 0.000000626 45 1 0.000000497 0.000000044 0.000000310 46 1 -0.000000719 0.000000542 -0.000000289 47 1 -0.000000694 0.000000997 -0.000000104 48 1 -0.000000597 0.000000976 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000036 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= -2.18D-11 DEPred=-5.52D-12 R= 3.95D+00 Trust test= 3.95D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.03444495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.986194D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976749 6.695598 2 9 0 -1.994332 10.815301 2.800161 3 9 0 2.387431 9.359498 -0.035676 4 8 0 1.081006 8.426309 4.480074 5 7 0 1.111722 11.204390 5.090344 6 7 0 2.122923 10.931870 5.939927 7 7 0 2.690449 12.624073 4.552354 8 7 0 -0.489789 7.380851 6.490492 9 7 0 3.765625 4.212194 11.970148 10 6 0 3.042702 11.807989 5.577977 11 6 0 1.467076 12.210269 4.272045 12 6 0 -0.110323 10.433976 5.116347 13 6 0 -0.055213 9.193691 4.184461 14 6 0 -1.352950 8.342994 4.379186 15 6 0 -1.366353 7.119121 3.456259 16 6 0 -1.476126 7.894300 5.808610 17 6 0 -2.183974 7.277371 8.050631 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980445 4.692243 11.259922 20 6 0 0.122832 6.437035 8.679356 21 6 0 -0.115420 6.360073 10.059236 22 6 0 0.815445 5.786400 10.908632 23 6 0 2.015158 5.281930 10.387160 24 6 0 2.268666 5.359989 9.011458 25 6 0 1.328008 5.933027 8.170798 26 6 0 0.069226 9.646552 2.735065 27 6 0 1.185624 9.289125 1.978592 28 6 0 1.300299 9.719487 0.666064 29 6 0 0.336647 10.505359 0.054533 30 6 0 -0.781841 10.868903 0.796897 31 6 0 -0.894627 10.438575 2.108513 32 1 0 4.000351 11.863014 6.078379 33 1 0 0.811861 12.606937 3.508986 34 1 0 0.897432 7.979330 5.329611 35 1 0 -2.211484 8.977556 4.142630 36 1 0 -2.733966 7.070046 8.957437 37 1 0 -1.029314 6.766691 10.479629 38 1 0 0.623706 5.733839 11.974872 39 1 0 3.197028 4.969358 8.608658 40 1 0 1.518843 5.987136 7.104863 41 1 0 1.958417 8.674984 2.423760 42 1 0 0.460285 10.822968 -0.974648 43 1 0 -1.568519 11.481843 0.371004 44 1 0 -0.941630 11.084354 4.839494 45 1 0 -0.251108 10.109708 6.148896 46 1 0 -0.485592 6.498870 3.638246 47 1 0 -2.260928 6.517506 3.635832 48 1 0 -1.365841 7.427489 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916608 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441518 3.878647 5.595279 2.844488 0.000000 6 N 5.931752 5.179141 6.184670 3.081331 1.348549 7 N 7.626899 5.318741 5.639086 4.496304 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375466 9 N 9.342770 12.683327 13.135219 9.003729 10.161973 10 C 7.212072 5.837243 6.159349 4.060715 2.081057 11 C 6.590538 4.011698 5.246942 3.809289 1.344500 12 C 4.083912 3.009919 5.825514 2.419677 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712536 3.806122 5.594979 2.957448 5.049803 16 C 1.734592 4.225109 7.157482 2.930353 4.262577 17 C 1.713029 6.334062 9.519525 4.972829 5.920000 18 C 2.540625 6.346888 8.769922 4.068077 5.337962 19 C 8.183119 11.567532 12.236236 7.969783 9.163180 20 C 3.979654 7.629975 9.466836 4.744394 6.048684 21 C 4.695207 8.722014 10.824419 6.068592 7.047210 22 C 6.069208 9.946456 11.619641 6.954567 7.955807 23 C 6.759193 10.210619 11.198243 6.756731 7.996748 24 C 6.292590 9.301279 9.892462 5.598776 7.132368 25 C 4.977817 7.982373 8.955964 4.460818 6.109275 26 C 5.260947 2.372442 3.624015 2.357488 3.010150 27 C 6.418413 3.621645 2.346607 2.648172 3.654683 28 C 7.588212 4.075509 1.343088 4.033247 4.670627 29 C 7.835509 3.614970 2.350925 4.945901 5.142839 30 C 6.922661 2.342237 3.607737 4.796067 4.704447 31 C 5.602350 1.352646 4.066185 3.684650 3.674674 32 H 7.999575 6.912354 6.800791 4.784151 3.123167 33 H 6.771562 3.403985 5.058943 4.300361 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241016 35 H 2.843641 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244725 10.599357 6.036575 6.843722 37 H 4.419059 8.734800 11.356427 6.572856 7.302164 38 H 6.765842 10.809750 12.669230 7.976873 8.806918 39 H 7.118192 9.739810 9.728992 5.785608 7.456719 40 H 4.922036 7.360980 7.944468 3.609817 5.607475 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990265 6.111791 43 H 7.364438 2.554682 4.507690 5.765478 5.434413 44 H 4.146606 2.310725 6.150207 3.359381 2.072098 45 H 3.494410 3.840666 6.765621 2.719067 2.043568 46 H 4.204346 4.648684 5.471303 2.622580 5.177058 47 H 3.462163 4.386394 6.569941 3.940151 5.954600 48 H 4.608854 3.467870 4.877592 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442873 6.431303 0.000000 9 N 9.176932 11.266737 7.627291 0.000000 10 C 1.320828 1.357194 5.736788 9.953822 0.000000 11 C 2.201424 1.321532 5.663400 11.336371 2.085638 12 C 2.431783 3.599852 3.369546 10.035344 3.470243 13 C 3.293509 4.409254 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925572 3.169137 10.357303 6.776941 16 C 4.711394 6.427229 1.304398 8.888105 5.982472 17 C 6.029909 8.036489 2.305430 7.756007 7.345657 18 C 5.242468 7.366262 1.377543 6.858406 6.548452 19 C 8.244431 10.391799 6.482176 1.162487 9.106164 20 C 5.631019 7.867924 2.461142 5.389728 6.855023 21 C 6.548298 8.799791 3.730694 4.829853 7.728855 22 C 7.271409 9.522167 4.875026 3.508347 8.344825 23 C 7.191058 9.402554 5.085691 2.591201 8.171507 24 C 6.364071 8.533957 4.248321 3.508869 7.346062 25 C 5.531465 7.727837 2.867753 4.830974 6.646659 26 C 4.017568 4.363368 4.421439 11.335006 4.647098 27 C 4.389683 4.473324 5.177428 11.500558 4.769590 28 C 5.473592 5.047018 6.526683 12.813681 5.614686 29 C 6.165270 5.500885 7.201883 13.904809 6.287131 30 C 5.906977 5.407483 6.683473 13.777981 6.194170 31 C 4.901906 4.858140 5.358666 12.559364 5.423563 32 H 2.100222 2.150303 6.357750 9.659353 1.081906 33 H 3.230202 2.148954 6.155943 12.279564 3.145742 34 H 3.254506 5.039114 1.905309 8.155647 4.395737 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899886 8.926155 3.349440 7.712874 8.199924 37 H 6.920564 9.125686 4.072038 5.633696 8.125405 38 H 8.104797 10.336368 5.833605 3.491000 9.146973 39 H 6.620225 8.677838 4.888205 3.492308 7.481692 40 H 5.115895 7.206725 2.520813 5.645303 6.207726 41 H 4.181390 4.545556 4.920041 10.691867 4.576076 42 H 7.112494 6.226184 8.275211 14.906219 7.111683 43 H 6.703888 6.076774 7.445128 14.691529 6.962923 44 H 3.259707 3.955398 4.079937 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208788 3.749573 46 H 5.635032 6.959953 2.985500 9.629243 6.663195 47 H 6.634275 7.914941 3.468628 10.540144 7.738839 48 H 6.076775 6.932283 4.175761 11.318399 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883333 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965569 2.518982 1.503247 2.479215 17 C 7.207036 4.782699 4.811567 3.912246 4.669240 18 C 6.669694 4.379743 4.263792 3.667443 4.342919 19 C 10.375038 8.959010 8.918543 8.913519 9.256432 20 C 7.386583 5.359564 5.275882 4.929713 5.473906 21 C 8.379777 6.405377 6.522729 6.142184 6.763156 22 C 9.259320 7.483821 7.588291 7.339740 7.878721 23 C 9.257262 7.670900 7.619828 7.537241 7.927627 24 C 8.368448 6.824722 6.587685 6.593358 6.867907 25 C 7.390763 5.626456 5.332552 5.231806 5.558172 26 C 3.299839 2.514513 1.523586 2.534754 2.994814 27 C 3.724544 3.582690 2.532715 3.619720 3.661284 28 C 4.385762 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092991 30 C 4.351269 4.392920 3.848364 4.420314 4.634083 31 C 3.660247 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211507 6.628395 7.627682 33 H 1.081162 2.855834 3.585851 4.860541 5.904533 34 H 4.398157 2.662018 1.921868 2.469773 3.061720 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125487 5.740514 5.870851 4.948534 5.668839 37 H 8.625462 6.561884 6.816769 6.309111 7.040279 38 H 10.098958 8.346823 8.551141 8.270991 8.856980 39 H 8.615668 7.279894 6.927885 7.069098 7.210627 40 H 6.837757 5.136415 4.613935 4.607230 4.787280 41 H 4.019429 3.824103 2.724671 3.859930 3.813248 42 H 5.519603 6.130019 5.434766 6.172652 6.057064 43 H 4.996355 5.073721 4.697679 5.095524 5.347244 44 H 2.718740 1.091196 2.188471 2.810003 4.220995 45 H 3.299558 1.091388 2.176342 2.732618 4.175843 46 H 6.069159 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511145 2.170116 1.092910 48 H 5.863049 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719448 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541159 4.942221 3.762451 2.451143 2.423824 25 C 4.158088 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280737 6.755625 27 C 4.868212 7.229869 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214727 7.958901 12.719308 9.088071 31 C 4.527935 6.853057 6.606901 11.479756 7.760381 32 H 6.768698 7.947564 7.061816 8.905535 7.158316 33 H 5.721197 7.616156 7.214118 11.288142 8.079305 34 H 2.422901 4.170343 3.155135 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603777 2.939273 37 H 4.825926 2.737529 2.728300 4.581523 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779866 4.033613 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746001 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776847 8.662130 13.614708 9.866077 44 H 3.376583 5.133024 5.001297 9.872368 6.121698 45 H 2.554309 3.921058 3.532128 8.118771 4.475665 46 H 2.763849 4.791629 4.182425 8.565469 5.078070 47 H 2.689319 4.480376 4.393034 9.430288 5.579061 48 H 3.434345 5.703683 5.399192 10.233748 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029851 9.069995 9.021703 7.912349 6.702387 27 C 8.693036 9.599570 9.351457 8.128487 7.044649 28 C 10.075793 10.982462 10.709932 9.465124 8.405895 29 C 10.838904 11.845223 11.698922 10.508760 9.368179 30 C 10.323012 11.429363 11.445986 10.350495 9.120786 31 C 8.969690 10.099959 10.178105 9.135049 7.873459 32 H 7.941609 8.390483 8.112783 7.341051 6.832597 33 H 9.098842 10.063523 10.119926 9.215082 8.157203 34 H 5.100707 5.995093 5.839869 4.721994 3.527760 35 H 6.800803 8.069979 8.397398 7.540824 6.166303 36 H 2.928277 4.248909 5.272157 5.287111 4.290833 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243792 9.035672 8.656314 7.381275 6.398765 42 H 11.916185 12.911449 12.736224 11.525481 10.406904 43 H 11.054676 12.213229 12.312800 11.263150 10.000801 44 H 7.088523 8.245609 8.554958 7.776865 6.541025 45 H 5.419310 6.517945 6.812215 6.091252 4.901668 46 H 6.433149 7.420163 7.299488 6.144461 4.914606 47 H 6.774076 7.930461 8.086531 7.124214 5.812744 48 H 7.825949 8.928224 8.927639 7.816063 6.534595 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616422 5.599629 6.417020 7.180019 7.193863 33 H 3.148704 3.672830 4.081439 4.071328 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335386 9.139817 10.509622 11.159127 10.518777 38 H 10.049418 10.624567 12.009676 12.843064 12.381097 39 H 8.133780 8.164797 9.447016 10.583106 10.566912 40 H 5.881143 6.106785 7.445558 8.456895 8.301519 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321365 3.651430 4.732405 5.437926 5.220940 47 H 4.003988 4.723032 5.635117 5.956179 5.402027 48 H 2.662833 3.187474 3.923729 4.232046 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461398 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027103 4.973605 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850982 8.752859 8.539067 5.212962 5.205185 37 H 9.142016 8.404823 9.278376 5.630766 6.814910 38 H 11.035620 9.150801 10.906241 7.019732 8.938904 39 H 9.428990 7.387160 9.488323 5.010012 8.078556 40 H 7.113625 6.460456 7.566499 2.739800 5.624302 41 H 3.368901 5.262059 4.237046 3.170741 4.520414 42 H 3.389606 7.959833 4.838298 6.929723 6.060564 43 H 2.135761 7.983215 4.096215 6.552580 4.572748 44 H 2.806687 5.154058 2.676423 3.641914 2.556706 45 H 4.104505 4.599344 3.786183 2.555167 3.024887 46 H 4.246019 7.406212 6.245685 2.639173 3.062187 47 H 4.424281 8.587439 6.821971 3.870537 2.512197 48 H 3.062406 7.870332 5.725505 3.736734 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305413 0.000000 38 H 4.707900 2.456625 0.000000 39 H 6.301685 4.959123 4.305557 0.000000 40 H 4.763518 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801428 10.082437 7.315653 5.415762 42 H 11.087560 12.242253 13.914597 11.558299 9.475458 43 H 9.723634 11.167261 13.133741 11.531775 9.223257 44 H 6.023669 7.103592 9.054938 8.290251 6.096511 45 H 4.826181 5.525994 7.338632 6.660576 4.587177 46 H 5.803035 6.868179 8.444829 6.372291 4.036962 47 H 5.371084 6.958198 8.858602 7.544206 5.157726 48 H 6.700420 8.105695 9.917318 8.081538 5.697125 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393067 6.056206 4.762104 4.404145 47 H 4.891493 6.870118 5.981904 4.903615 4.822735 48 H 3.550660 5.128921 4.541797 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564092260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000020 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3248 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2517 512. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000110 0.000000637 0.000000252 2 9 0.000000271 0.000001096 0.000000670 3 9 -0.000000380 0.000000476 -0.000000035 4 8 -0.000000130 -0.000000012 -0.000000162 5 7 0.000000685 -0.000000154 0.000000321 6 7 0.000000679 -0.000000561 0.000000343 7 7 0.000000901 -0.000000465 0.000000489 8 7 -0.000000199 0.000000008 -0.000000059 9 7 -0.000000506 -0.000002025 -0.000001191 10 6 0.000000857 -0.000000735 0.000000252 11 6 0.000000883 0.000000025 0.000000604 12 6 0.000000458 0.000000132 0.000000401 13 6 0.000000086 0.000000293 0.000000223 14 6 -0.000000146 0.000000631 0.000000121 15 6 -0.000000554 0.000000779 -0.000000091 16 6 0.000000004 0.000000396 0.000000117 17 6 -0.000000021 0.000000190 0.000000027 18 6 -0.000000180 -0.000000094 -0.000000196 19 6 -0.000000151 -0.000001900 -0.000000740 20 6 -0.000000216 -0.000000526 -0.000000343 21 6 -0.000000103 -0.000000697 -0.000000398 22 6 -0.000000222 -0.000001057 -0.000000507 23 6 -0.000000451 -0.000001254 -0.000000832 24 6 -0.000000461 -0.000001137 -0.000000925 25 6 -0.000000404 -0.000000756 -0.000000568 26 6 -0.000000011 0.000000558 0.000000296 27 6 -0.000000088 0.000000398 -0.000000017 28 6 -0.000000194 0.000000636 0.000000086 29 6 -0.000000060 0.000000977 0.000000397 30 6 0.000000180 0.000001124 0.000000471 31 6 0.000000129 0.000000967 0.000000423 32 1 0.000000919 -0.000001064 0.000000222 33 1 0.000000848 0.000000223 0.000000704 34 1 -0.000000207 -0.000000102 -0.000000141 35 1 -0.000000039 0.000000913 0.000000338 36 1 0.000000009 0.000000160 0.000000035 37 1 0.000000078 -0.000000530 -0.000000173 38 1 -0.000000022 -0.000001244 -0.000000510 39 1 -0.000000586 -0.000001346 -0.000000922 40 1 -0.000000505 -0.000000627 -0.000000574 41 1 -0.000000255 0.000000120 -0.000000131 42 1 -0.000000068 0.000001123 0.000000430 43 1 0.000000249 0.000001402 0.000000745 44 1 0.000000594 0.000000452 0.000000566 45 1 0.000000468 0.000000020 0.000000378 46 1 -0.000000712 0.000000543 -0.000000280 47 1 -0.000000718 0.000001003 -0.000000091 48 1 -0.000000598 0.000001003 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000043 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= 2.18D-11 DEPred=-7.99D-12 R=-2.73D+00 Trust test=-2.73D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.67543421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 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2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 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0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000029 0.000004 NO Predicted change in Energy=-1.565008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976750 6.695596 2 9 0 -1.994333 10.815292 2.800159 3 9 0 2.387444 9.359515 -0.035668 4 8 0 1.081010 8.426308 4.480075 5 7 0 1.111712 11.204395 5.090346 6 7 0 2.122923 10.931874 5.939916 7 7 0 2.690420 12.624100 4.552360 8 7 0 -0.489787 7.380843 6.490488 9 7 0 3.765617 4.212178 11.970148 10 6 0 3.042691 11.808006 5.577968 11 6 0 1.467049 12.210288 4.272057 12 6 0 -0.110327 10.433971 5.116349 13 6 0 -0.055211 9.193688 4.184461 14 6 0 -1.352945 8.342987 4.379182 15 6 0 -1.366342 7.119114 3.456256 16 6 0 -1.476123 7.894293 5.808606 17 6 0 -2.183970 7.277375 8.050631 18 6 0 -0.864727 7.031732 7.769224 19 6 0 2.980439 4.692230 11.259921 20 6 0 0.122833 6.437033 8.679355 21 6 0 -0.115397 6.360120 10.059241 22 6 0 0.815466 5.786444 10.908638 23 6 0 2.015154 5.281922 10.387159 24 6 0 2.268641 5.359933 9.011451 25 6 0 1.327985 5.932975 8.170790 26 6 0 0.069230 9.646552 2.735067 27 6 0 1.185632 9.289132 1.978595 28 6 0 1.300309 9.719497 0.666069 29 6 0 0.336655 10.505366 0.054536 30 6 0 -0.781837 10.868903 0.796899 31 6 0 -0.894625 10.438573 2.108513 32 1 0 4.000343 11.863033 6.078363 33 1 0 0.811823 12.606960 3.509009 34 1 0 0.897435 7.979327 5.329611 35 1 0 -2.211481 8.977545 4.142624 36 1 0 -2.733961 7.070051 8.957438 37 1 0 -1.029270 6.766781 10.479637 38 1 0 0.623745 5.733921 11.974883 39 1 0 3.196984 4.969261 8.608646 40 1 0 1.518802 5.987047 7.104850 41 1 0 1.958427 8.674994 2.423765 42 1 0 0.460295 10.822977 -0.974643 43 1 0 -1.568516 11.481841 0.371004 44 1 0 -0.941638 11.084343 4.839498 45 1 0 -0.251109 10.109700 6.148898 46 1 0 -0.485581 6.498864 3.638246 47 1 0 -2.260916 6.517497 3.635825 48 1 0 -1.365827 7.427481 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916602 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441509 3.878643 5.595274 2.844493 0.000000 6 N 5.931750 5.179137 6.184649 3.081327 1.348549 7 N 7.626888 5.318732 5.639088 4.496319 2.190276 8 N 2.553697 5.260953 7.401643 2.757201 4.375471 9 N 9.342770 12.683329 13.135222 9.003732 10.161987 10 C 7.212069 5.837235 6.159332 4.060720 2.081057 11 C 6.590524 4.011690 5.246955 3.809305 1.344500 12 C 4.083901 3.009921 5.825513 2.419678 1.444856 13 C 4.031215 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712542 3.806123 5.594984 2.957447 5.049804 16 C 1.734592 4.225107 7.157484 2.930352 4.262577 17 C 1.713029 6.334057 9.519526 4.972827 5.919992 18 C 2.540625 6.346885 8.769923 4.068075 5.337961 19 C 8.183118 11.567533 12.236239 7.969786 9.163193 20 C 3.979654 7.629974 9.466837 4.744393 6.048687 21 C 4.695208 8.721997 10.824407 6.068576 7.047178 22 C 6.069209 9.946443 11.619630 6.954554 7.955783 23 C 6.759192 10.210619 11.198245 6.756732 7.996757 24 C 6.292588 9.301292 9.892479 5.598793 7.132411 25 C 4.977814 7.982387 8.955981 4.460839 6.109319 26 C 5.260945 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648171 3.654680 28 C 7.588211 4.075509 1.343088 4.033246 4.670623 29 C 7.835508 3.614969 2.350925 4.945901 5.142833 30 C 6.922658 2.342237 3.607737 4.796067 4.704442 31 C 5.602346 1.352646 4.066185 3.684650 3.674669 32 H 7.999575 6.912346 6.800766 4.784152 3.123166 33 H 6.771542 3.403976 5.058974 4.300382 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241022 35 H 2.843640 2.286194 6.225283 3.355329 4.111040 36 H 2.447689 7.244720 10.599358 6.036573 6.843713 37 H 4.419061 8.734769 11.356402 6.572827 7.302102 38 H 6.765844 10.809728 12.669211 7.976853 8.806875 39 H 7.118189 9.739835 9.729021 5.785639 7.456788 40 H 4.922031 7.361008 7.944500 3.609861 5.607554 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869205 4.502709 2.595631 5.990264 6.111785 43 H 7.364434 2.554682 4.507690 5.765478 5.434407 44 H 4.146589 2.310727 6.150209 3.359381 2.072097 45 H 3.494401 3.840670 6.765619 2.719066 2.043569 46 H 4.204351 4.648686 5.471311 2.622579 5.177061 47 H 3.462173 4.386394 6.569946 3.940150 5.954601 48 H 4.608860 3.467872 4.877595 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442882 6.431314 0.000000 9 N 9.176952 11.266767 7.627291 0.000000 10 C 1.320828 1.357194 5.736799 9.953852 0.000000 11 C 2.201424 1.321532 5.663407 11.336392 2.085638 12 C 2.431784 3.599852 3.369545 10.035347 3.470243 13 C 3.293505 4.409259 2.965304 10.001554 4.286434 14 C 4.606504 5.891241 2.475555 10.044203 5.724077 15 C 5.734167 6.925578 3.169135 10.357298 6.776942 16 C 4.711397 6.427231 1.304397 8.888104 5.982476 17 C 6.029910 8.036482 2.305430 7.756006 7.345656 18 C 5.242473 7.366265 1.377543 6.858405 6.548458 19 C 8.244449 10.391826 6.482176 1.162487 9.106192 20 C 5.631028 7.867934 2.461142 5.389728 6.855036 21 C 6.548270 8.799760 3.730689 4.829853 7.728828 22 C 7.271389 9.522145 4.875023 3.508347 8.344805 23 C 7.191074 9.402576 5.085690 2.591201 8.171531 24 C 6.364125 8.534021 4.248324 3.508870 7.346128 25 C 5.531520 7.727898 2.867758 4.830974 6.646723 26 C 4.017557 4.363368 4.421440 11.335009 4.647089 27 C 4.389667 4.473328 5.177429 11.500561 4.769578 28 C 5.473574 5.047018 6.526684 12.813684 5.614670 29 C 6.165254 5.500879 7.201883 13.904811 6.287114 30 C 5.906964 5.407474 6.683474 13.777983 6.194155 31 C 4.901896 4.858134 5.358666 12.559366 5.423552 32 H 2.100222 2.150303 6.357763 9.659390 1.081906 33 H 3.230202 2.148954 6.155949 12.279582 3.145742 34 H 3.254508 5.039129 1.905310 8.155649 4.395746 35 H 5.082983 6.123225 3.320565 10.940957 6.138244 36 H 6.899886 8.926145 3.349440 7.712870 8.199922 37 H 6.920505 9.125617 4.072030 5.633698 8.125341 38 H 8.104756 10.336321 5.833600 3.491000 9.146929 39 H 6.620308 8.677938 4.888211 3.492308 7.481794 40 H 5.115989 7.206827 2.520821 5.645304 6.207830 41 H 4.181373 4.545566 4.920043 10.691870 4.576067 42 H 7.112476 6.226176 8.275212 14.906221 7.111665 43 H 6.703877 6.076762 7.445128 14.691532 6.962908 44 H 3.259709 3.955394 4.079933 10.964993 4.116297 45 H 2.521045 4.186136 2.760491 9.208789 3.749576 46 H 5.635029 6.959964 2.985497 9.629237 6.663198 47 H 6.634275 7.914946 3.468626 10.540139 7.738840 48 H 6.076769 6.932287 4.175759 11.318394 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380063 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883340 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965566 2.518981 1.503247 2.479215 17 C 7.207024 4.782688 4.811564 3.912246 4.669245 18 C 6.669693 4.379737 4.263789 3.667442 4.342920 19 C 10.375057 8.959012 8.918544 8.913518 9.256428 20 C 7.386587 5.359560 5.275881 4.929713 5.473906 21 C 8.379744 6.405346 6.522712 6.142178 6.763161 22 C 9.259295 7.483797 7.588277 7.339735 7.878724 23 C 9.257276 7.670900 7.619829 7.537240 7.927623 24 C 8.368499 6.824747 6.587701 6.593361 6.867897 25 C 7.390814 5.626483 5.332570 5.231810 5.558161 26 C 3.299845 2.514513 1.523586 2.534755 2.994816 27 C 3.724556 3.582690 2.532715 3.619721 3.661288 28 C 4.385772 4.722855 3.806966 4.766734 4.653833 29 C 4.687433 5.082011 4.350900 5.121835 5.092995 30 C 4.351267 4.392920 3.848365 4.420314 4.634085 31 C 3.660246 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211505 6.628396 7.627681 33 H 1.081162 2.855834 3.585862 4.860544 5.904544 34 H 4.398171 2.662018 1.921868 2.469772 3.061717 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125473 5.740503 5.870847 4.948535 5.668844 37 H 8.625395 6.561829 6.816738 6.309100 7.040287 38 H 10.098912 8.346784 8.551119 8.270985 8.856987 39 H 8.615751 7.279938 6.927912 7.069105 7.210612 40 H 6.837845 5.136470 4.613972 4.607238 4.787261 41 H 4.019445 3.824102 2.724671 3.859931 3.813251 42 H 5.519606 6.130019 5.434766 6.172653 6.057068 43 H 4.996349 5.073721 4.697679 5.095524 5.347246 44 H 2.718734 1.091196 2.188470 2.810000 4.220992 45 H 3.299556 1.091388 2.176343 2.732620 4.175844 46 H 6.069172 4.220269 2.783100 2.168432 1.092506 47 H 6.834500 4.706990 3.511145 2.170116 1.092910 48 H 5.863056 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715870 1.402410 22 C 5.975344 4.403147 3.772229 2.451084 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942217 3.762451 2.451143 2.423824 25 C 4.158089 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240604 5.749113 10.280739 6.755624 27 C 4.868213 7.229869 6.544556 10.511701 7.359632 28 C 6.122552 8.522671 7.897233 11.845926 8.739209 29 C 6.573674 8.983930 8.545517 12.897395 9.538582 30 C 5.869204 8.214724 7.958899 12.719310 9.088070 31 C 4.527934 6.853054 6.606898 11.479758 7.760380 32 H 6.768703 7.947568 7.061827 8.905570 7.158332 33 H 5.721195 7.616140 7.214113 11.288157 8.079306 34 H 2.422900 4.170341 3.155133 7.093130 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603773 2.939271 37 H 4.825919 2.737538 2.728299 4.581525 2.162659 38 H 6.862916 5.066090 4.646227 2.674004 3.406726 39 H 6.183362 5.881619 4.632053 2.674491 3.407309 40 H 3.779869 4.033605 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746004 6.892771 42 H 7.638022 10.050822 9.622081 13.914804 10.608962 43 H 6.515102 8.776844 8.662127 13.614710 9.866075 44 H 3.376576 5.133008 5.001287 9.872367 6.121691 45 H 2.554307 3.921047 3.532120 8.118771 4.475659 46 H 2.763849 4.791633 4.182426 8.565463 5.078068 47 H 2.689321 4.480384 4.393037 9.430283 5.579062 48 H 3.434345 5.703687 5.399192 10.233744 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029835 9.069982 9.021704 7.912365 6.702403 27 C 8.693021 9.599558 9.351459 8.128504 7.044667 28 C 10.075779 10.982450 10.709933 9.465140 8.405912 29 C 10.838890 11.845210 11.698923 10.508776 9.368194 30 C 10.322997 11.429350 11.445987 10.350509 9.120801 31 C 8.969673 10.099946 10.178105 9.135063 7.873475 32 H 7.941584 8.390467 8.112813 7.341125 6.832667 33 H 9.098807 10.063497 10.119937 9.215128 8.157249 34 H 5.100692 5.995081 5.839870 4.722010 3.527780 35 H 6.800797 8.069974 8.397398 7.540828 6.166308 36 H 2.928284 4.248913 5.272153 5.287101 4.290823 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243779 9.035661 8.656316 7.381292 6.398783 42 H 11.916171 12.911437 12.736225 11.525496 10.406919 43 H 11.054660 12.213216 12.312800 11.263163 10.000815 44 H 7.088489 8.245582 8.554955 7.776886 6.541047 45 H 5.419276 6.517918 6.812213 6.091275 4.901696 46 H 6.433154 7.420167 7.299483 6.144447 4.914591 47 H 6.774090 7.930472 8.086528 7.124198 5.812726 48 H 7.825951 8.928226 8.927635 7.816054 6.534586 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616411 5.599612 6.416997 7.179997 7.193845 33 H 3.148721 3.672858 4.081467 4.071347 3.593903 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294802 8.306128 9.593837 10.024556 9.210671 37 H 8.335356 9.139790 10.509596 11.159099 10.518748 38 H 10.049397 10.624547 12.009656 12.843043 12.381076 39 H 8.133808 8.164826 9.447044 10.583134 10.566939 40 H 5.881177 6.106820 7.445591 8.456926 8.301549 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486533 5.711442 6.135411 5.431571 46 H 3.321369 3.651436 4.732411 5.437932 5.220945 47 H 4.003990 4.723036 5.635121 5.956182 5.402029 48 H 2.662835 3.187477 3.923732 4.232050 3.844454 31 32 33 34 35 31 C 0.000000 32 H 6.461385 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027111 4.973621 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850978 8.752862 8.539047 5.212959 5.205185 37 H 9.141986 8.404762 9.278307 5.630740 6.814898 38 H 11.035599 9.150758 10.906193 7.019715 8.938897 39 H 9.429016 7.387274 9.488400 5.010039 8.078564 40 H 7.113655 6.460568 7.566580 2.739845 5.624311 41 H 3.368901 5.262044 4.237076 3.170741 4.520415 42 H 3.389606 7.959809 4.838317 6.929723 6.060564 43 H 2.135761 7.983197 4.096216 6.552580 4.572748 44 H 2.806689 5.154059 2.676413 3.641912 2.556703 45 H 4.104507 4.599347 3.786178 2.555166 3.024892 46 H 4.246022 7.406213 6.245702 2.639170 3.062187 47 H 4.424282 8.587440 6.821977 3.870535 2.512196 48 H 3.062409 7.870326 5.725518 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305436 0.000000 38 H 4.707909 2.456627 0.000000 39 H 6.301673 4.959124 4.305557 0.000000 40 H 4.763504 4.299982 4.958066 2.472567 0.000000 41 H 8.202635 8.801403 10.082418 7.315684 5.415800 42 H 11.087559 12.242225 13.914577 11.558326 9.475488 43 H 9.723631 11.167231 13.133720 11.531801 9.223284 44 H 6.023653 7.103534 9.054897 8.290290 6.096557 45 H 4.826170 5.525934 7.338590 6.660617 4.587232 46 H 5.803040 6.868189 8.444836 6.372271 4.036936 47 H 5.371094 6.958223 8.858620 7.544180 5.157691 48 H 6.700425 8.105700 9.917322 8.081526 5.697110 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986482 4.529726 0.000000 45 H 4.562570 7.194422 6.082959 1.772368 0.000000 46 H 3.490513 6.393073 6.056210 4.762102 4.404144 47 H 4.891497 6.870122 5.981905 4.903612 4.822736 48 H 3.550662 5.128924 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561910203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000029 0.000007 -0.000013 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2854 2395. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000087 0.000000625 0.000000235 2 9 0.000000381 0.000001067 0.000000634 3 9 -0.000000308 0.000000445 -0.000000090 4 8 -0.000000116 -0.000000027 -0.000000001 5 7 0.000000661 -0.000000128 0.000000565 6 7 0.000000596 -0.000000535 0.000000070 7 7 0.000001099 -0.000000389 0.000000517 8 7 -0.000000154 0.000000028 -0.000000170 9 7 -0.000000407 -0.000002095 -0.000001095 10 6 0.000000879 -0.000000697 0.000000405 11 6 0.000000708 -0.000000265 0.000000485 12 6 0.000000487 0.000000278 0.000000378 13 6 -0.000000006 0.000000364 0.000000101 14 6 -0.000000177 0.000000619 0.000000161 15 6 -0.000000594 0.000000846 -0.000000066 16 6 -0.000000298 0.000000425 0.000000048 17 6 -0.000000092 0.000000177 0.000000035 18 6 -0.000000103 -0.000000108 -0.000000119 19 6 -0.000000553 -0.000001614 -0.000001114 20 6 -0.000000195 -0.000000532 -0.000000390 21 6 -0.000000069 -0.000000734 -0.000000299 22 6 -0.000000122 -0.000001148 -0.000000554 23 6 -0.000000253 -0.000001375 -0.000000741 24 6 -0.000000433 -0.000001145 -0.000000657 25 6 -0.000000401 -0.000000725 -0.000000572 26 6 0.000000028 0.000000565 0.000000156 27 6 -0.000000234 0.000000418 0.000000127 28 6 -0.000000179 0.000000609 0.000000141 29 6 -0.000000023 0.000000976 0.000000314 30 6 0.000000063 0.000001142 0.000000631 31 6 0.000000158 0.000000888 0.000000518 32 1 0.000000946 -0.000001055 0.000000235 33 1 0.000000871 0.000000247 0.000000670 34 1 -0.000000097 -0.000000140 -0.000000185 35 1 0.000000006 0.000000884 0.000000347 36 1 -0.000000052 0.000000162 0.000000063 37 1 0.000000049 -0.000000586 -0.000000175 38 1 -0.000000071 -0.000001269 -0.000000551 39 1 -0.000000599 -0.000001281 -0.000000944 40 1 -0.000000460 -0.000000586 -0.000000579 41 1 -0.000000290 0.000000136 -0.000000149 42 1 -0.000000066 0.000001141 0.000000376 43 1 0.000000239 0.000001422 0.000000714 44 1 0.000000597 0.000000424 0.000000635 45 1 0.000000489 0.000000029 0.000000303 46 1 -0.000000703 0.000000538 -0.000000282 47 1 -0.000000691 0.000001001 -0.000000103 48 1 -0.000000596 0.000000977 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002095 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000046 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= -3.77D-11 DEPred=-1.57D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-4.24795811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 -0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09873 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 -0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 -0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 -0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00242 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.810699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976748 6.695598 2 9 0 -1.994332 10.815301 2.800161 3 9 0 2.387430 9.359497 -0.035676 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111723 11.204389 5.090345 6 7 0 2.122922 10.931869 5.939929 7 7 0 2.690452 12.624069 4.552355 8 7 0 -0.489790 7.380852 6.490492 9 7 0 3.765626 4.212197 11.970148 10 6 0 3.042703 11.807986 5.577979 11 6 0 1.467079 12.210266 4.272044 12 6 0 -0.110323 10.433977 5.116347 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352950 8.342995 4.379186 15 6 0 -1.366354 7.119122 3.456259 16 6 0 -1.476127 7.894300 5.808610 17 6 0 -2.183975 7.277370 8.050631 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980446 4.692245 11.259922 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115421 6.360071 10.059235 22 6 0 0.815444 5.786398 10.908632 23 6 0 2.015159 5.281932 10.387159 24 6 0 2.268668 5.359994 9.011459 25 6 0 1.328010 5.933031 8.170798 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289125 1.978591 28 6 0 1.300298 9.719487 0.666063 29 6 0 0.336646 10.505359 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000351 11.863011 6.078383 33 1 0 0.811866 12.606934 3.508984 34 1 0 0.897431 7.979330 5.329611 35 1 0 -2.211485 8.977557 4.142631 36 1 0 -2.733967 7.070045 8.957437 37 1 0 -1.029317 6.766685 10.479628 38 1 0 0.623704 5.733835 11.974871 39 1 0 3.197032 4.969366 8.608658 40 1 0 1.518845 5.987142 7.104864 41 1 0 1.958416 8.674984 2.423759 42 1 0 0.460284 10.822968 -0.974649 43 1 0 -1.568519 11.481844 0.371004 44 1 0 -0.941629 11.084355 4.839493 45 1 0 -0.251110 10.109708 6.148896 46 1 0 -0.485594 6.498870 3.638246 47 1 0 -2.260929 6.517507 3.635832 48 1 0 -1.365843 7.427490 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441519 3.878648 5.595279 2.844487 0.000000 6 N 5.931751 5.179142 6.184673 3.081331 1.348549 7 N 7.626900 5.318743 5.639085 4.496302 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375465 9 N 9.342771 12.683326 13.135218 9.003729 10.161971 10 C 7.212072 5.837245 6.159352 4.060714 2.081057 11 C 6.590539 4.011700 5.246940 3.809286 1.344500 12 C 4.083913 3.009919 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002830 5.874924 2.437470 3.842908 15 C 3.712535 3.806122 5.594979 2.957449 5.049803 16 C 1.734592 4.225109 7.157482 2.930352 4.262577 17 C 1.713029 6.334063 9.519525 4.972829 5.920000 18 C 2.540625 6.346888 8.769922 4.068076 5.337961 19 C 8.183119 11.567532 12.236235 7.969783 9.163178 20 C 3.979654 7.629975 9.466835 4.744393 6.048683 21 C 4.695207 8.722015 10.824420 6.068592 7.047211 22 C 6.069208 9.946457 11.619641 6.954567 7.955807 23 C 6.759193 10.210619 11.198242 6.756730 7.996746 24 C 6.292590 9.301278 9.892461 5.598774 7.132364 25 C 4.977817 7.982372 8.955962 4.460817 6.109271 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418413 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033247 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922661 2.342237 3.607737 4.796067 4.704448 31 C 5.602350 1.352646 4.066185 3.684650 3.674675 32 H 7.999574 6.912355 6.800795 4.784150 3.123167 33 H 6.771565 3.403987 5.058939 4.300358 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241015 35 H 2.843641 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244726 10.599357 6.036575 6.843722 37 H 4.419059 8.734802 11.356428 6.572857 7.302167 38 H 6.765842 10.809751 12.669231 7.976874 8.806919 39 H 7.118192 9.739808 9.728989 5.785605 7.456713 40 H 4.922036 7.360978 7.944465 3.609814 5.607468 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990265 6.111792 43 H 7.364439 2.554682 4.507690 5.765478 5.434415 44 H 4.146609 2.310725 6.150207 3.359381 2.072098 45 H 3.494411 3.840665 6.765622 2.719068 2.043568 46 H 4.204345 4.648683 5.471303 2.622580 5.177058 47 H 3.462162 4.386394 6.569941 3.940152 5.954600 48 H 4.608853 3.467869 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442871 6.431301 0.000000 9 N 9.176928 11.266731 7.627291 0.000000 10 C 1.320828 1.357194 5.736785 9.953816 0.000000 11 C 2.201424 1.321532 5.663399 11.336367 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293510 4.409253 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925572 3.169138 10.357304 6.776941 16 C 4.711393 6.427228 1.304398 8.888105 5.982470 17 C 6.029908 8.036489 2.305430 7.756008 7.345655 18 C 5.242466 7.366260 1.377543 6.858406 6.548449 19 C 8.244427 10.391793 6.482176 1.162487 9.106158 20 C 5.631016 7.867921 2.461142 5.389728 6.855020 21 C 6.548298 8.799791 3.730694 4.829853 7.728854 22 C 7.271408 9.522166 4.875026 3.508347 8.344822 23 C 7.191054 9.402549 5.085691 2.591201 8.171502 24 C 6.364065 8.533949 4.248321 3.508870 7.346054 25 C 5.531459 7.727830 2.867753 4.830974 6.646652 26 C 4.017570 4.363368 4.421439 11.335006 4.647099 27 C 4.389685 4.473324 5.177428 11.500557 4.769592 28 C 5.473595 5.047018 6.526683 12.813681 5.614688 29 C 6.165273 5.500886 7.201883 13.904808 6.287134 30 C 5.906979 5.407485 6.683473 13.777980 6.194172 31 C 4.901907 4.858142 5.358666 12.559363 5.423565 32 H 2.100222 2.150303 6.357747 9.659345 1.081906 33 H 3.230202 2.148954 6.155943 12.279560 3.145742 34 H 3.254505 5.039112 1.905309 8.155646 4.395735 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899885 8.926155 3.349440 7.712874 8.199923 37 H 6.920566 9.125688 4.072039 5.633696 8.125406 38 H 8.104797 10.336368 5.833605 3.491000 9.146972 39 H 6.620217 8.677828 4.888205 3.492308 7.481682 40 H 5.115887 7.206716 2.520812 5.645303 6.207716 41 H 4.181392 4.545555 4.920041 10.691867 4.576078 42 H 7.112497 6.226186 8.275211 14.906218 7.111686 43 H 6.703890 6.076777 7.445128 14.691529 6.962926 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521040 4.186136 2.760492 9.208788 3.749573 46 H 5.635031 6.959951 2.985501 9.629244 6.663194 47 H 6.634275 7.914941 3.468628 10.540145 7.738838 48 H 6.076776 6.932283 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479215 17 C 7.207036 4.782700 4.811568 3.912245 4.669239 18 C 6.669694 4.379744 4.263792 3.667443 4.342919 19 C 10.375035 8.959009 8.918543 8.913519 9.256433 20 C 7.386581 5.359565 5.275882 4.929713 5.473907 21 C 8.379777 6.405379 6.522730 6.142184 6.763156 22 C 9.259320 7.483822 7.588292 7.339740 7.878721 23 C 9.257258 7.670900 7.619828 7.537241 7.927627 24 C 8.368442 6.824720 6.587684 6.593357 6.867908 25 C 7.390757 5.626454 5.332551 5.231806 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582691 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092991 30 C 4.351270 4.392920 3.848364 4.420314 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855835 3.585850 4.860541 5.904532 34 H 4.398154 2.662018 1.921868 2.469773 3.061720 35 H 4.898877 2.735720 2.167480 1.093485 2.153864 36 H 8.125488 5.740515 5.870851 4.948534 5.668838 37 H 8.625466 6.561887 6.816771 6.309111 7.040278 38 H 10.098959 8.346825 8.551142 8.270992 8.856980 39 H 8.615660 7.279891 6.927883 7.069098 7.210628 40 H 6.837749 5.136412 4.613933 4.607230 4.787282 41 H 4.019426 3.824103 2.724671 3.859930 3.813247 42 H 5.519603 6.130019 5.434766 6.172652 6.057064 43 H 4.996356 5.073721 4.697679 5.095524 5.347244 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299558 1.091388 2.176342 2.732618 4.175843 46 H 6.069158 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706991 3.511144 2.170116 1.092910 48 H 5.863048 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541159 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280737 6.755624 27 C 4.868212 7.229869 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214727 7.958901 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479756 7.760381 32 H 6.768696 7.947562 7.061813 8.905528 7.158311 33 H 5.721198 7.616158 7.214118 11.288138 8.079304 34 H 2.422901 4.170343 3.155134 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825926 2.737529 2.728300 4.581523 2.162659 38 H 6.862920 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779866 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776848 8.662130 13.614708 9.866077 44 H 3.376585 5.133027 5.001299 9.872368 6.121699 45 H 2.554309 3.921059 3.532128 8.118771 4.475666 46 H 2.763849 4.791628 4.182425 8.565469 5.078070 47 H 2.689319 4.480375 4.393033 9.430288 5.579061 48 H 3.434345 5.703683 5.399192 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029852 9.069996 9.021702 7.912348 6.702385 27 C 8.693036 9.599570 9.351457 8.128486 7.044648 28 C 10.075794 10.982462 10.709931 9.465122 8.405894 29 C 10.838905 11.845223 11.698922 10.508759 9.368177 30 C 10.323013 11.429364 11.445986 10.350493 9.120785 31 C 8.969690 10.099960 10.178105 9.135047 7.873458 32 H 7.941607 8.390480 8.112777 7.341042 6.832589 33 H 9.098843 10.063524 10.119924 9.215077 8.157199 34 H 5.100707 5.995093 5.839869 4.721993 3.527759 35 H 6.800803 8.069979 8.397398 7.540823 6.166303 36 H 2.928276 4.248909 5.272157 5.287111 4.290833 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243792 9.035672 8.656313 7.381273 6.398763 42 H 11.916186 12.911449 12.736224 11.525479 10.406902 43 H 11.054677 12.213230 12.312799 11.263148 10.000800 44 H 7.088525 8.245611 8.554958 7.776864 6.541024 45 H 5.419313 6.517947 6.812215 6.091250 4.901667 46 H 6.433148 7.420164 7.299489 6.144462 4.914607 47 H 6.774075 7.930461 8.086532 7.124216 5.812745 48 H 7.825948 8.928224 8.927640 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616424 5.599632 6.417023 7.180023 7.193866 33 H 3.148702 3.672826 4.081435 4.071325 3.593893 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335387 9.139819 10.509624 11.159129 10.518779 38 H 10.049419 10.624568 12.009677 12.843065 12.381098 39 H 8.133778 8.164795 9.447013 10.583104 10.566910 40 H 5.881141 6.106782 7.445556 8.456893 8.301517 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148309 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651430 4.732404 5.437925 5.220940 47 H 4.003988 4.723032 5.635117 5.956179 5.402027 48 H 2.662833 3.187474 3.923728 4.232046 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461401 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027101 4.973602 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850982 8.752857 8.539069 5.212962 5.205185 37 H 9.142018 8.404823 9.278380 5.630767 6.814911 38 H 11.035621 9.150799 10.906243 7.019733 8.938905 39 H 9.428988 7.387149 9.488316 5.010010 8.078555 40 H 7.113623 6.460446 7.566492 2.739797 5.624301 41 H 3.368901 5.262061 4.237041 3.170741 4.520414 42 H 3.389606 7.959838 4.838296 6.929723 6.060564 43 H 2.135761 7.983218 4.096215 6.552580 4.572749 44 H 2.806687 5.154058 2.676424 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024886 46 H 4.246018 7.406212 6.245682 2.639174 3.062187 47 H 4.424281 8.587438 6.821970 3.870537 2.512197 48 H 3.062406 7.870333 5.725503 3.736734 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305412 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305557 0.000000 40 H 4.763519 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801430 10.082437 7.315651 5.415759 42 H 11.087560 12.242254 13.914598 11.558296 9.475456 43 H 9.723635 11.167262 13.133742 11.531774 9.223255 44 H 6.023672 7.103597 9.054941 8.290248 6.096508 45 H 4.826182 5.525998 7.338634 6.660573 4.587174 46 H 5.803035 6.868178 8.444829 6.372293 4.036964 47 H 5.371083 6.958197 8.858601 7.544208 5.157728 48 H 6.700419 8.105695 9.917318 8.081539 5.697126 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082956 1.772368 0.000000 46 H 3.490506 6.393066 6.056206 4.762104 4.404145 47 H 4.891492 6.870118 5.981904 4.903616 4.822735 48 H 3.550660 5.128920 4.541797 4.411932 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564621931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000030 -0.000008 0.000013 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1605 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 2458 2182. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 0.000000622 0.000000257 2 9 0.000000235 0.000001105 0.000000693 3 9 -0.000000418 0.000000488 -0.000000004 4 8 -0.000000117 0.000000002 -0.000000211 5 7 0.000000535 -0.000000077 0.000000126 6 7 0.000000924 -0.000000666 0.000000642 7 7 0.000000655 -0.000000641 0.000000523 8 7 -0.000000130 -0.000000007 -0.000000052 9 7 -0.000000411 -0.000002084 -0.000001104 10 6 0.000000847 -0.000000642 0.000000112 11 6 0.000001168 0.000000302 0.000000547 12 6 0.000000358 -0.000000014 0.000000383 13 6 0.000000113 0.000000254 0.000000264 14 6 -0.000000122 0.000000633 0.000000120 15 6 -0.000000547 0.000000760 -0.000000090 16 6 -0.000000100 0.000000449 0.000000026 17 6 -0.000000003 0.000000203 -0.000000003 18 6 -0.000000265 -0.000000130 -0.000000068 19 6 -0.000000523 -0.000001678 -0.000001077 20 6 -0.000000225 -0.000000509 -0.000000341 21 6 -0.000000074 -0.000000713 -0.000000350 22 6 -0.000000020 -0.000001134 -0.000000583 23 6 -0.000000335 -0.000001325 -0.000000702 24 6 -0.000000486 -0.000001166 -0.000000716 25 6 -0.000000336 -0.000000801 -0.000000542 26 6 -0.000000014 0.000000558 0.000000346 27 6 -0.000000017 0.000000385 -0.000000085 28 6 -0.000000206 0.000000652 0.000000052 29 6 -0.000000058 0.000000963 0.000000441 30 6 0.000000235 0.000001114 0.000000407 31 6 0.000000094 0.000001010 0.000000376 32 1 0.000000879 -0.000001087 0.000000223 33 1 0.000000841 0.000000182 0.000000746 34 1 -0.000000229 -0.000000102 -0.000000118 35 1 -0.000000045 0.000000921 0.000000341 36 1 0.000000029 0.000000162 0.000000032 37 1 0.000000064 -0.000000510 -0.000000183 38 1 -0.000000040 -0.000001222 -0.000000555 39 1 -0.000000630 -0.000001330 -0.000000939 40 1 -0.000000519 -0.000000625 -0.000000608 41 1 -0.000000256 0.000000118 -0.000000116 42 1 -0.000000071 0.000001119 0.000000447 43 1 0.000000247 0.000001399 0.000000757 44 1 0.000000591 0.000000479 0.000000545 45 1 0.000000474 0.000000019 0.000000434 46 1 -0.000000712 0.000000544 -0.000000280 47 1 -0.000000722 0.000001006 -0.000000088 48 1 -0.000000598 0.000001013 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000066 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= -9.09D-13 DEPred=-1.81D-11 R= 5.02D-02 Trust test= 5.02D-02 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-7.53685625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 -0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.019795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964496 7.976753 6.695597 2 9 0 -1.994333 10.815289 2.800158 3 9 0 2.387449 9.359520 -0.035665 4 8 0 1.081012 8.426307 4.480076 5 7 0 1.111709 11.204398 5.090344 6 7 0 2.122924 10.931878 5.939910 7 7 0 2.690408 12.624112 4.552358 8 7 0 -0.489786 7.380841 6.490488 9 7 0 3.765612 4.212168 11.970147 10 6 0 3.042686 11.808015 5.577962 11 6 0 1.467037 12.210297 4.272058 12 6 0 -0.110328 10.433969 5.116350 13 6 0 -0.055209 9.193687 4.184461 14 6 0 -1.352943 8.342984 4.379182 15 6 0 -1.366337 7.119111 3.456256 16 6 0 -1.476122 7.894292 5.808606 17 6 0 -2.183969 7.277379 8.050632 18 6 0 -0.864726 7.031732 7.769225 19 6 0 2.980435 4.692222 11.259920 20 6 0 0.122833 6.437032 8.679355 21 6 0 -0.115390 6.360133 10.059243 22 6 0 0.815472 5.786454 10.908640 23 6 0 2.015152 5.281916 10.387159 24 6 0 2.268632 5.359914 9.011449 25 6 0 1.327978 5.932958 8.170788 26 6 0 0.069232 9.646552 2.735068 27 6 0 1.185635 9.289134 1.978597 28 6 0 1.300313 9.719500 0.666071 29 6 0 0.336658 10.505367 0.054538 30 6 0 -0.781835 10.868902 0.796899 31 6 0 -0.894623 10.438571 2.108514 32 1 0 4.000340 11.863045 6.078352 33 1 0 0.811806 12.606969 3.509015 34 1 0 0.897437 7.979326 5.329611 35 1 0 -2.211480 8.977542 4.142622 36 1 0 -2.733958 7.070057 8.957440 37 1 0 -1.029257 6.766806 10.479641 38 1 0 0.623756 5.733942 11.974886 39 1 0 3.196969 4.969229 8.608642 40 1 0 1.518790 5.987021 7.104847 41 1 0 1.958431 8.674997 2.423767 42 1 0 0.460298 10.822979 -0.974642 43 1 0 -1.568514 11.481839 0.371004 44 1 0 -0.941642 11.084339 4.839500 45 1 0 -0.251107 10.109698 6.148899 46 1 0 -0.485576 6.498862 3.638248 47 1 0 -2.260911 6.517493 3.635824 48 1 0 -1.365821 7.427478 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916599 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634303 4.241120 4.792660 0.000000 5 N 5.441504 3.878640 5.595272 2.844496 0.000000 6 N 5.931750 5.179134 6.184641 3.081327 1.348549 7 N 7.626883 5.318725 5.639088 4.496326 2.190275 8 N 2.553697 5.260954 7.401644 2.757202 4.375475 9 N 9.342769 12.683330 13.135223 9.003733 10.161996 10 C 7.212067 5.837230 6.159324 4.060723 2.081057 11 C 6.590517 4.011685 5.246958 3.809312 1.344501 12 C 4.083896 3.009921 5.825513 2.419678 1.444857 13 C 4.031213 2.882029 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874926 2.437470 3.842909 15 C 3.712545 3.806124 5.594985 2.957446 5.049805 16 C 1.734592 4.225107 7.157484 2.930352 4.262578 17 C 1.713029 6.334055 9.519526 4.972827 5.919990 18 C 2.540625 6.346884 8.769923 4.068075 5.337962 19 C 8.183117 11.567534 12.236239 7.969786 9.163201 20 C 3.979654 7.629973 9.466837 4.744394 6.048691 21 C 4.695209 8.721993 10.824404 6.068572 7.047172 22 C 6.069209 9.946440 11.619627 6.954551 7.955780 23 C 6.759191 10.210620 11.198246 6.756733 7.996765 24 C 6.292587 9.301297 9.892484 5.598799 7.132428 25 C 4.977813 7.982391 8.955986 4.460845 6.109336 26 C 5.260943 2.372442 3.624015 2.357488 3.010145 27 C 6.418412 3.621645 2.346607 2.648172 3.654678 28 C 7.588211 4.075509 1.343088 4.033246 4.670620 29 C 7.835507 3.614970 2.350925 4.945901 5.142829 30 C 6.922656 2.342237 3.607737 4.796067 4.704438 31 C 5.602343 1.352646 4.066184 3.684650 3.674666 32 H 7.999575 6.912341 6.800755 4.784154 3.123166 33 H 6.771533 3.403970 5.058986 4.300391 2.134888 34 H 4.096394 4.775265 5.736834 0.977345 3.241026 35 H 2.843640 2.286193 6.225283 3.355329 4.111040 36 H 2.447689 7.244717 10.599359 6.036572 6.843710 37 H 4.419062 8.734761 11.356395 6.572820 7.302087 38 H 6.765844 10.809723 12.669206 7.976847 8.806867 39 H 7.118188 9.739842 9.729030 5.785648 7.456813 40 H 4.922029 7.361016 7.944510 3.609874 5.607581 41 H 6.555248 4.510750 2.588713 2.249471 3.771663 42 H 8.869204 4.502709 2.595631 5.990264 6.111781 43 H 7.364432 2.554682 4.507690 5.765478 5.434403 44 H 4.146580 2.310727 6.150210 3.359381 2.072097 45 H 3.494397 3.840672 6.765618 2.719065 2.043569 46 H 4.204354 4.648687 5.471313 2.622578 5.177062 47 H 3.462178 4.386394 6.569947 3.940150 5.954601 48 H 4.608863 3.467873 4.877596 3.358344 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442888 6.431320 0.000000 9 N 9.176965 11.266785 7.627290 0.000000 10 C 1.320828 1.357194 5.736806 9.953871 0.000000 11 C 2.201425 1.321532 5.663412 11.336404 2.085638 12 C 2.431784 3.599852 3.369546 10.035349 3.470243 13 C 3.293504 4.409260 2.965304 10.001555 4.286434 14 C 4.606505 5.891242 2.475555 10.044202 5.724078 15 C 5.734167 6.925580 3.169134 10.357294 6.776942 16 C 4.711401 6.427233 1.304397 8.888104 5.982479 17 C 6.029912 8.036481 2.305430 7.756005 7.345658 18 C 5.242479 7.366269 1.377543 6.858405 6.548465 19 C 8.244462 10.391842 6.482175 1.162487 9.106209 20 C 5.631036 7.867942 2.461142 5.389727 6.855046 21 C 6.548268 8.799757 3.730688 4.829853 7.728827 22 C 7.271389 9.522146 4.875022 3.508347 8.344808 23 C 7.191085 9.402590 5.085690 2.591201 8.171546 24 C 6.364147 8.534047 4.248324 3.508869 7.346156 25 C 5.531542 7.727923 2.867759 4.830973 6.646749 26 C 4.017552 4.363367 4.421440 11.335009 4.647085 27 C 4.389660 4.473329 5.177430 11.500562 4.769573 28 C 5.473566 5.047016 6.526685 12.813685 5.614662 29 C 6.165246 5.500873 7.201884 13.904812 6.287105 30 C 5.906958 5.407468 6.683474 13.777984 6.194147 31 C 4.901891 4.858129 5.358667 12.559367 5.423546 32 H 2.100222 2.150303 6.357771 9.659413 1.081906 33 H 3.230202 2.148954 6.155952 12.279592 3.145742 34 H 3.254511 5.039137 1.905310 8.155649 4.395752 35 H 5.082984 6.123223 3.320565 10.940957 6.138244 36 H 6.899888 8.926142 3.349440 7.712868 8.199924 37 H 6.920493 9.125602 4.072028 5.633698 8.125329 38 H 8.104751 10.336315 5.833599 3.491000 9.146925 39 H 6.620339 8.677976 4.888212 3.492307 7.481833 40 H 5.116021 7.206863 2.520823 5.645304 6.207868 41 H 4.181367 4.545570 4.920044 10.691871 4.576064 42 H 7.112468 6.226170 8.275212 14.906222 7.111655 43 H 6.703871 6.076753 7.445128 14.691532 6.962900 44 H 3.259710 3.955393 4.079931 10.964994 4.116297 45 H 2.521047 4.186136 2.760491 9.208790 3.749577 46 H 5.635029 6.959968 2.985495 9.629232 6.663200 47 H 6.634275 7.914947 3.468625 10.540134 7.738842 48 H 6.076767 6.932287 4.175758 11.318390 6.976618 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380065 1.552338 0.000000 14 C 4.787470 2.541599 1.563881 0.000000 15 C 5.883342 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965564 2.518981 1.503247 2.479216 17 C 7.207020 4.782683 4.811562 3.912246 4.669247 18 C 6.669695 4.379735 4.263789 3.667442 4.342920 19 C 10.375068 8.959014 8.918545 8.913517 9.256425 20 C 7.386592 5.359560 5.275881 4.929712 5.473904 21 C 8.379738 6.405339 6.522708 6.142177 6.763162 22 C 9.259293 7.483791 7.588274 7.339734 7.878724 23 C 9.257286 7.670902 7.619829 7.537240 7.927620 24 C 8.368520 6.824755 6.587705 6.593361 6.867892 25 C 7.390833 5.626492 5.332575 5.231811 5.558157 26 C 3.299846 2.514513 1.523586 2.534755 2.994817 27 C 3.724560 3.582689 2.532715 3.619722 3.661289 28 C 4.385774 4.722855 3.806966 4.766734 4.653835 29 C 4.687432 5.082011 4.350900 5.121835 5.092996 30 C 4.351264 4.392920 3.848365 4.420314 4.634087 31 C 3.660243 3.108411 2.562013 3.123696 3.613550 32 H 3.130640 4.457050 5.211505 6.628397 7.627682 33 H 1.081162 2.855833 3.585866 4.860544 5.904547 34 H 4.398179 2.662018 1.921868 2.469772 3.061716 35 H 4.898872 2.735720 2.167480 1.093485 2.153864 36 H 8.125468 5.740498 5.870845 4.948535 5.668847 37 H 8.625379 6.561814 6.816730 6.309098 7.040290 38 H 10.098903 8.346775 8.551114 8.270983 8.856987 39 H 8.615781 7.279952 6.927920 7.069106 7.210606 40 H 6.837875 5.136487 4.613982 4.607240 4.787254 41 H 4.019452 3.824101 2.724671 3.859932 3.813252 42 H 5.519604 6.130018 5.434766 6.172653 6.057070 43 H 4.996343 5.073721 4.697679 5.095524 5.347247 44 H 2.718732 1.091196 2.188470 2.809998 4.220991 45 H 3.299556 1.091388 2.176343 2.732621 4.175845 46 H 6.069176 4.220269 2.783100 2.168432 1.092506 47 H 6.834501 4.706990 3.511145 2.170116 1.092910 48 H 5.863057 4.236842 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607089 5.695922 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719444 3.025702 2.501347 3.715870 1.402410 22 C 5.975343 4.403147 3.772229 2.451083 2.423367 23 C 6.322708 5.203252 4.267216 1.428714 2.798527 24 C 5.541160 4.942215 3.762450 2.451143 2.423824 25 C 4.158090 3.762403 2.485259 3.716555 1.401822 26 C 3.860722 6.240603 5.749113 10.280740 6.755624 27 C 4.868213 7.229869 6.544556 10.511701 7.359633 28 C 6.122552 8.522671 7.897233 11.845927 8.739210 29 C 6.573674 8.983930 8.545517 12.897395 9.538582 30 C 5.869203 8.214723 7.958899 12.719311 9.088070 31 C 4.527933 6.853052 6.606898 11.479758 7.760380 32 H 6.768708 7.947572 7.061835 8.905592 7.158345 33 H 5.721193 7.616133 7.214112 11.288166 8.079308 34 H 2.422900 4.170341 3.155133 7.093130 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215254 6.603772 2.939270 37 H 4.825918 2.737540 2.728298 4.581525 2.162658 38 H 6.862915 5.066091 4.646227 2.674003 3.406726 39 H 6.183363 5.881617 4.632053 2.674490 3.407309 40 H 3.779870 4.033603 2.685883 4.591029 2.151809 41 H 4.884955 7.125617 6.264540 9.746004 6.892771 42 H 7.638022 10.050821 9.622081 13.914804 10.608962 43 H 6.515101 8.776842 8.662127 13.614710 9.866075 44 H 3.376571 5.133000 5.001282 9.872368 6.121688 45 H 2.554307 3.921042 3.532118 8.118771 4.475658 46 H 2.763849 4.791635 4.182425 8.565458 5.078066 47 H 2.689322 4.480388 4.393037 9.430279 5.579061 48 H 3.434346 5.703689 5.399192 10.233740 6.521345 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029831 9.069979 9.021704 7.912369 6.702409 27 C 8.693018 9.599555 9.351459 8.128509 7.044672 28 C 10.075776 10.982447 10.709934 9.465145 8.405917 29 C 10.838886 11.845207 11.698924 10.508780 9.368199 30 C 10.322993 11.429347 11.445987 10.350514 9.120806 31 C 8.969669 10.099943 10.178106 9.135068 7.873479 32 H 7.941586 8.390473 8.112832 7.341158 6.832697 33 H 9.098799 10.063492 10.119945 9.215146 8.157265 34 H 5.100689 5.995079 5.839871 4.722015 3.527786 35 H 6.800796 8.069973 8.397398 7.540829 6.166309 36 H 2.928286 4.248914 5.272152 5.287099 4.290821 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243775 9.035658 8.656317 7.381298 6.398789 42 H 11.916167 12.911434 12.736226 11.525500 10.406924 43 H 11.054656 12.213213 12.312801 11.263168 10.000819 44 H 7.088479 8.245574 8.554955 7.776893 6.541053 45 H 5.419266 6.517911 6.812213 6.091283 4.901704 46 H 6.433154 7.420166 7.299479 6.144441 4.914585 47 H 6.774093 7.930473 8.086525 7.124191 5.812719 48 H 7.825951 8.928225 8.927632 7.816049 6.534582 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616405 5.599605 6.416987 7.179986 7.193836 33 H 3.148727 3.672868 4.081476 4.071352 3.593903 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294801 8.306128 9.593836 10.024555 9.210670 37 H 8.335348 9.139783 10.509589 11.159092 10.518741 38 H 10.049391 10.624542 12.009651 12.843038 12.381070 39 H 8.133816 8.164835 9.447053 10.583142 10.566946 40 H 5.881187 6.106830 7.445601 8.456935 8.301557 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930178 4.986494 4.051490 45 H 3.459967 4.486533 5.711442 6.135411 5.431572 46 H 3.321370 3.651438 4.732414 5.437934 5.220947 47 H 4.003990 4.723037 5.635122 5.956183 5.402030 48 H 2.662835 3.187477 3.923733 4.232051 3.844456 31 32 33 34 35 31 C 0.000000 32 H 6.461379 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027116 4.973628 0.000000 35 H 2.829544 7.117576 4.765969 3.474297 0.000000 36 H 7.850977 8.752866 8.539038 5.212959 5.205185 37 H 9.141978 8.404752 9.278289 5.630733 6.814896 38 H 11.035593 9.150756 10.906183 7.019710 8.938895 39 H 9.429024 7.387318 9.488427 5.010047 8.078565 40 H 7.113664 6.460608 7.566607 2.739858 5.624313 41 H 3.368901 5.262038 4.237088 3.170741 4.520415 42 H 3.389606 7.959796 4.838322 6.929723 6.060564 43 H 2.135761 7.983188 4.096213 6.552580 4.572747 44 H 2.806691 5.154059 2.676410 3.641912 2.556701 45 H 4.104508 4.599349 3.786177 2.555165 3.024894 46 H 4.246023 7.406215 6.245708 2.639168 3.062188 47 H 4.424282 8.587441 6.821978 3.870534 2.512196 48 H 3.062410 7.870324 5.725521 3.736728 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305442 0.000000 38 H 4.707911 2.456627 0.000000 39 H 6.301670 4.959124 4.305556 0.000000 40 H 4.763500 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801396 10.082413 7.315693 5.415811 42 H 11.087558 12.242218 13.914571 11.558334 9.475496 43 H 9.723629 11.167223 13.133714 11.531808 9.223292 44 H 6.023644 7.103517 9.054885 8.290301 6.096570 45 H 4.826165 5.525918 7.338579 6.660629 4.587247 46 H 5.803042 6.868191 8.444836 6.372263 4.036926 47 H 5.371098 6.958229 8.858624 7.544170 5.157679 48 H 6.700428 8.105702 9.917322 8.081520 5.697104 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986484 4.529727 0.000000 45 H 4.562569 7.194422 6.082960 1.772368 0.000000 46 H 3.490515 6.393076 6.056212 4.762101 4.404144 47 H 4.891498 6.870123 5.981906 4.903610 4.822737 48 H 3.550662 5.128926 4.541802 4.411930 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303223 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560912201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000035 0.000011 -0.000018 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2959 902. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000089 0.000000624 0.000000248 2 9 0.000000417 0.000001056 0.000000617 3 9 -0.000000281 0.000000435 -0.000000110 4 8 -0.000000108 -0.000000034 0.000000037 5 7 0.000000648 -0.000000213 0.000000698 6 7 0.000000473 -0.000000458 -0.000000118 7 7 0.000001301 -0.000000306 0.000000545 8 7 -0.000000153 0.000000038 -0.000000215 9 7 -0.000000439 -0.000002075 -0.000001124 10 6 0.000000876 -0.000000703 0.000000446 11 6 0.000000587 -0.000000446 0.000000527 12 6 0.000000556 0.000000369 0.000000386 13 6 -0.000000038 0.000000418 0.000000080 14 6 -0.000000187 0.000000614 0.000000163 15 6 -0.000000609 0.000000855 -0.000000065 16 6 -0.000000293 0.000000384 0.000000133 17 6 -0.000000138 0.000000172 0.000000041 18 6 -0.000000075 -0.000000068 -0.000000210 19 6 -0.000000444 -0.000001673 -0.000001015 20 6 -0.000000186 -0.000000539 -0.000000410 21 6 -0.000000111 -0.000000726 -0.000000259 22 6 -0.000000193 -0.000001124 -0.000000529 23 6 -0.000000228 -0.000001391 -0.000000744 24 6 -0.000000427 -0.000001131 -0.000000714 25 6 -0.000000394 -0.000000710 -0.000000627 26 6 0.000000024 0.000000565 0.000000110 27 6 -0.000000277 0.000000422 0.000000175 28 6 -0.000000172 0.000000603 0.000000153 29 6 -0.000000025 0.000000980 0.000000291 30 6 0.000000031 0.000001143 0.000000681 31 6 0.000000172 0.000000867 0.000000545 32 1 0.000000967 -0.000001046 0.000000238 33 1 0.000000848 0.000000281 0.000000620 34 1 -0.000000076 -0.000000154 -0.000000190 35 1 0.000000015 0.000000877 0.000000345 36 1 -0.000000068 0.000000164 0.000000070 37 1 0.000000050 -0.000000601 -0.000000179 38 1 -0.000000084 -0.000001275 -0.000000533 39 1 -0.000000583 -0.000001275 -0.000000955 40 1 -0.000000458 -0.000000578 -0.000000559 41 1 -0.000000297 0.000000139 -0.000000152 42 1 -0.000000065 0.000001146 0.000000360 43 1 0.000000237 0.000001427 0.000000707 44 1 0.000000604 0.000000410 0.000000654 45 1 0.000000495 0.000000029 0.000000255 46 1 -0.000000702 0.000000539 -0.000000281 47 1 -0.000000684 0.000000999 -0.000000106 48 1 -0.000000596 0.000000970 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000608 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 0.000000069 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -1.27D-11 DEPred=-3.02D-11 R= 4.22D-01 Trust test= 4.22D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-9.08250252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791272D-03 Quartic linear search produced a step of -0.35324. Iteration 1 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 -0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 -0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 -0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 -0.00000 0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 -0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 -0.00000 0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 -0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 -0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 -0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 -0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 -0.00000 0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 -0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 0.00000 -0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 -0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 -0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 -0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 -0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 -0.00000 0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 -0.00000 0.00000 2.25675 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 -0.00000 0.00000 1.95973 A9 2.00997 -0.00000 -0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 -0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 -0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 -0.00000 -0.00000 -0.00000 1.96622 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 -0.00000 0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 -0.00000 0.00000 1.92938 A19 1.91255 0.00000 -0.00000 0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 -0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 -0.00000 0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 -0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 -0.00000 0.00000 1.91399 A26 1.92614 -0.00000 -0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 -0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 -0.00000 0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 -0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 -0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 -0.00000 -0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 -0.00000 -0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 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2.09374 A58 2.09505 0.00000 0.00000 -0.00000 0.00000 2.09505 A59 2.09439 -0.00000 -0.00000 0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 -0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 -0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 -0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 -0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 -0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 -0.00000 -0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 0.00000 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0.00000 -3.12469 D28 0.01365 0.00000 -0.00000 0.00000 0.00000 0.01365 D29 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D30 0.92799 -0.00000 -0.00000 0.00000 -0.00000 0.92799 D31 3.04410 -0.00000 -0.00000 0.00000 -0.00000 3.04409 D32 -1.12550 -0.00000 -0.00000 0.00000 -0.00000 -1.12550 D33 3.05625 -0.00000 -0.00000 0.00000 -0.00000 3.05624 D34 -1.11083 -0.00000 -0.00000 0.00000 -0.00000 -1.11083 D35 1.00276 -0.00000 -0.00000 0.00000 -0.00000 1.00276 D36 -1.13862 -0.00000 -0.00000 0.00000 -0.00000 -1.13863 D37 0.97748 0.00000 -0.00000 0.00000 -0.00000 0.97748 D38 3.09107 -0.00000 -0.00000 0.00000 -0.00000 3.09107 D39 -1.05447 0.00000 -0.00000 -0.00000 -0.00000 -1.05447 D40 1.07383 -0.00000 -0.00000 -0.00000 -0.00000 1.07383 D41 3.13822 0.00000 -0.00000 0.00000 -0.00000 3.13822 D42 3.11843 0.00000 -0.00000 -0.00000 -0.00000 3.11843 D43 -1.03645 -0.00000 -0.00000 -0.00000 -0.00000 -1.03645 D44 1.02793 0.00000 -0.00000 -0.00000 -0.00000 1.02793 D45 1.01224 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 0.00487 D101 -3.12679 -0.00000 -0.00000 -0.00000 -0.00000 -3.12679 D102 0.01503 -0.00000 -0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 -0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 -0.00000 0.00000 0.00000 -0.01167 D106 3.12697 0.00000 -0.00000 0.00000 0.00000 3.12697 D107 -3.13850 0.00000 -0.00000 0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 -0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D116 -3.14120 0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 -0.00000 0.00000 0.00079 D121 3.13826 0.00000 0.00000 -0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.929494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976743 6.695594 2 9 0 -1.994331 10.815296 2.800161 3 9 0 2.387441 9.359509 -0.035669 4 8 0 1.081009 8.426307 4.480076 5 7 0 1.111716 11.204395 5.090345 6 7 0 2.122926 10.931872 5.939914 7 7 0 2.690425 12.624096 4.552357 8 7 0 -0.489788 7.380846 6.490490 9 7 0 3.765618 4.212185 11.970149 10 6 0 3.042695 11.808003 5.577965 11 6 0 1.467053 12.210286 4.272054 12 6 0 -0.110325 10.433972 5.116350 13 6 0 -0.055211 9.193689 4.184462 14 6 0 -1.352946 8.342989 4.379184 15 6 0 -1.366344 7.119117 3.456257 16 6 0 -1.476125 7.894295 5.808607 17 6 0 -2.183974 7.277367 8.050629 18 6 0 -0.864729 7.031730 7.769224 19 6 0 2.980440 4.692235 11.259922 20 6 0 0.122832 6.437032 8.679355 21 6 0 -0.115402 6.360112 10.059240 22 6 0 0.815462 5.786437 10.908637 23 6 0 2.015155 5.281925 10.387159 24 6 0 2.268645 5.359943 9.011453 25 6 0 1.327989 5.932983 8.170791 26 6 0 0.069230 9.646553 2.735068 27 6 0 1.185630 9.289130 1.978595 28 6 0 1.300307 9.719494 0.666068 29 6 0 0.336654 10.505364 0.054537 30 6 0 -0.781837 10.868904 0.796900 31 6 0 -0.894624 10.438574 2.108515 32 1 0 4.000348 11.863030 6.078359 33 1 0 0.811827 12.606959 3.509007 34 1 0 0.897434 7.979327 5.329612 35 1 0 -2.211482 8.977549 4.142626 36 1 0 -2.733965 7.070038 8.957434 37 1 0 -1.029279 6.766765 10.479636 38 1 0 0.623738 5.733908 11.974881 39 1 0 3.196992 4.969280 8.608648 40 1 0 1.518809 5.987062 7.104852 41 1 0 1.958424 8.674991 2.423764 42 1 0 0.460293 10.822975 -0.974643 43 1 0 -1.568515 11.481843 0.371006 44 1 0 -0.941636 11.084345 4.839499 45 1 0 -0.251106 10.109702 6.148899 46 1 0 -0.485584 6.498866 3.638246 47 1 0 -2.260919 6.517501 3.635826 48 1 0 -1.365830 7.427485 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916606 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441517 3.878642 5.595274 2.844493 0.000000 6 N 5.931759 5.179136 6.184649 3.081327 1.348549 7 N 7.626897 5.318730 5.639088 4.496318 2.190276 8 N 2.553697 5.260952 7.401642 2.757200 4.375470 9 N 9.342769 12.683326 13.135220 9.003729 10.161983 10 C 7.212077 5.837234 6.159332 4.060719 2.081057 11 C 6.590532 4.011689 5.246954 3.809305 1.344501 12 C 4.083909 3.009920 5.825514 2.419678 1.444856 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874924 2.437470 3.842909 15 C 3.712538 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262579 17 C 1.713029 6.334060 9.519526 4.972829 5.920000 18 C 2.540625 6.346886 8.769922 4.068075 5.337964 19 C 8.183117 11.567531 12.236236 7.969783 9.163189 20 C 3.979654 7.629973 9.466836 4.744393 6.048688 21 C 4.695208 8.721999 10.824408 6.068578 7.047185 22 C 6.069209 9.946444 11.619631 6.954555 7.955788 23 C 6.759192 10.210618 11.198243 6.756730 7.996755 24 C 6.292588 9.301289 9.892475 5.598789 7.132404 25 C 4.977814 7.982384 8.955977 4.460834 6.109313 26 C 5.260947 2.372442 3.624015 2.357488 3.010146 27 C 6.418414 3.621645 2.346607 2.648172 3.654680 28 C 7.588212 4.075509 1.343088 4.033247 4.670623 29 C 7.835509 3.614970 2.350925 4.945901 5.142832 30 C 6.922660 2.342237 3.607737 4.796067 4.704441 31 C 5.602348 1.352646 4.066185 3.684650 3.674669 32 H 7.999583 6.912344 6.800766 4.784152 3.123167 33 H 6.771550 3.403974 5.058974 4.300382 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241022 35 H 2.843642 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244724 10.599358 6.036574 6.843723 37 H 4.419061 8.734773 11.356405 6.572831 7.302114 38 H 6.765843 10.809731 12.669213 7.976855 8.806883 39 H 7.118189 9.739829 9.729015 5.785632 7.456776 40 H 4.922031 7.361003 7.944493 3.609853 5.607542 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869205 4.502709 2.595631 5.990264 6.111785 43 H 7.364437 2.554682 4.507690 5.765478 5.434406 44 H 4.146597 2.310726 6.150210 3.359381 2.072097 45 H 3.494410 3.840670 6.765619 2.719066 2.043569 46 H 4.204347 4.648685 5.471308 2.622579 5.177060 47 H 3.462167 4.386394 6.569943 3.940150 5.954601 48 H 4.608857 3.467872 4.877592 3.358345 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442881 6.431313 0.000000 9 N 9.176948 11.266762 7.627291 0.000000 10 C 1.320828 1.357194 5.736798 9.953847 0.000000 11 C 2.201424 1.321532 5.663406 11.336388 2.085638 12 C 2.431784 3.599852 3.369544 10.035344 3.470243 13 C 3.293505 4.409258 2.965302 10.001552 4.286433 14 C 4.606505 5.891241 2.475555 10.044202 5.724077 15 C 5.734167 6.925577 3.169136 10.357300 6.776941 16 C 4.711400 6.427233 1.304398 8.888104 5.982478 17 C 6.029919 8.036491 2.305430 7.756006 7.345665 18 C 5.242478 7.366269 1.377543 6.858405 6.548463 19 C 8.244446 10.391822 6.482175 1.162487 9.106188 20 C 5.631030 7.867935 2.461142 5.389727 6.855038 21 C 6.548279 8.799768 3.730689 4.829853 7.728837 22 C 7.271395 9.522152 4.875023 3.508347 8.344812 23 C 7.191072 9.402574 5.085690 2.591201 8.171529 24 C 6.364116 8.534011 4.248324 3.508869 7.346119 25 C 5.531512 7.727891 2.867758 4.830973 6.646715 26 C 4.017556 4.363367 4.421439 11.335006 4.647089 27 C 4.389666 4.473327 5.177428 11.500558 4.769578 28 C 5.473574 5.047017 6.526683 12.813682 5.614670 29 C 6.165253 5.500877 7.201882 13.904809 6.287113 30 C 5.906963 5.407473 6.683473 13.777981 6.194154 31 C 4.901895 4.858132 5.358666 12.559363 5.423551 32 H 2.100222 2.150303 6.357762 9.659385 1.081906 33 H 3.230202 2.148954 6.155948 12.279578 3.145742 34 H 3.254508 5.039129 1.905309 8.155646 4.395746 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899897 8.926157 3.349440 7.712870 8.199934 37 H 6.920519 9.125632 4.072030 5.633697 8.125357 38 H 8.104766 10.336332 5.833600 3.491000 9.146940 39 H 6.620293 8.677922 4.888210 3.492308 7.481777 40 H 5.115974 7.206812 2.520821 5.645303 6.207815 41 H 4.181373 4.545566 4.920041 10.691868 4.576067 42 H 7.112476 6.226175 8.275211 14.906219 7.111664 43 H 6.703876 6.076760 7.445127 14.691529 6.962907 44 H 3.259709 3.955395 4.079931 10.964989 4.116298 45 H 2.521045 4.186136 2.760490 9.208785 3.749576 46 H 5.635028 6.959962 2.985498 9.629238 6.663197 47 H 6.634275 7.914945 3.468628 10.540141 7.738840 48 H 6.076768 6.932285 4.175760 11.318395 6.976618 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380062 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883339 3.914302 2.559923 1.532918 0.000000 16 C 5.445280 2.965568 2.518982 1.503247 2.479215 17 C 7.207033 4.782695 4.811566 3.912246 4.669242 18 C 6.669696 4.379739 4.263790 3.667442 4.342919 19 C 10.375053 8.959009 8.918542 8.913518 9.256429 20 C 7.386589 5.359561 5.275881 4.929713 5.473906 21 C 8.379751 6.405351 6.522714 6.142179 6.763160 22 C 9.259300 7.483800 7.588279 7.339736 7.878724 23 C 9.257274 7.670899 7.619827 7.537240 7.927624 24 C 8.368491 6.824741 6.587697 6.593360 6.867899 25 C 7.390807 5.626478 5.332566 5.231809 5.558164 26 C 3.299844 2.514513 1.523586 2.534754 2.994815 27 C 3.724555 3.582690 2.532715 3.619721 3.661286 28 C 4.385771 4.722856 3.806967 4.766733 4.653831 29 C 4.687432 5.082012 4.350900 5.121834 5.092992 30 C 4.351266 4.392920 3.848365 4.420313 4.634084 31 C 3.660244 3.108411 2.562013 3.123695 3.613548 32 H 3.130640 4.457050 5.211505 6.628396 7.627681 33 H 1.081162 2.855834 3.585862 4.860544 5.904543 34 H 4.398171 2.662018 1.921868 2.469773 3.061718 35 H 4.898873 2.735721 2.167480 1.093485 2.153864 36 H 8.125484 5.740511 5.870850 4.948534 5.668840 37 H 8.625408 6.561838 6.816743 6.309101 7.040285 38 H 10.098921 8.346790 8.551122 8.270986 8.856986 39 H 8.615737 7.279928 6.927906 7.069104 7.210616 40 H 6.837832 5.136460 4.613965 4.607238 4.787265 41 H 4.019445 3.824102 2.724671 3.859931 3.813249 42 H 5.519605 6.130019 5.434767 6.172652 6.057066 43 H 4.996347 5.073721 4.697679 5.095524 5.347245 44 H 2.718735 1.091196 2.188471 2.810000 4.220992 45 H 3.299556 1.091388 2.176343 2.732621 4.175845 46 H 6.069170 4.220269 2.783099 2.168432 1.092506 47 H 6.834499 4.706990 3.511144 2.170116 1.092910 48 H 5.863054 4.236842 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715869 1.402410 22 C 5.975345 4.403147 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942217 3.762451 2.451143 2.423824 25 C 4.158090 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749114 10.280737 6.755623 27 C 4.868213 7.229869 6.544556 10.511698 7.359632 28 C 6.122551 8.522672 7.897232 11.845924 8.739208 29 C 6.573673 8.983931 8.545517 12.897392 9.538581 30 C 5.869203 8.214725 7.958900 12.719308 9.088070 31 C 4.527934 6.853056 6.606899 11.479756 7.760380 32 H 6.768706 7.947578 7.061831 8.905566 7.158335 33 H 5.721196 7.616147 7.214116 11.288154 8.079307 34 H 2.422901 4.170342 3.155133 7.093128 3.768217 35 H 2.118887 4.261908 4.330377 9.796727 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825920 2.737537 2.728299 4.581524 2.162659 38 H 6.862917 5.066090 4.646227 2.674004 3.406726 39 H 6.183362 5.881619 4.632053 2.674490 3.407309 40 H 3.779870 4.033606 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264538 9.746001 6.892769 42 H 7.638022 10.050822 9.622081 13.914802 10.608961 43 H 6.515102 8.776846 8.662128 13.614708 9.866075 44 H 3.376577 5.133015 5.001289 9.872364 6.121691 45 H 2.554310 3.921056 3.532124 8.118768 4.475661 46 H 2.763849 4.791629 4.182424 8.565464 5.078068 47 H 2.689320 4.480380 4.393036 9.430285 5.579062 48 H 3.434345 5.703685 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029837 9.069983 9.021702 7.912361 6.702400 27 C 8.693023 9.599559 9.351457 8.128500 7.044663 28 C 10.075781 10.982451 10.709932 9.465136 8.405908 29 C 10.838891 11.845211 11.698922 10.508772 9.368191 30 C 10.322998 11.429351 11.445985 10.350506 9.120798 31 C 8.969675 10.099947 10.178104 9.135060 7.873472 32 H 7.941594 8.390475 8.112811 7.341115 6.832659 33 H 9.098813 10.063501 10.119936 9.215121 8.157242 34 H 5.100694 5.995082 5.839868 4.722006 3.527776 35 H 6.800798 8.069975 8.397398 7.540827 6.166307 36 H 2.928284 4.248913 5.272154 5.287102 4.290824 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243780 9.035661 8.656314 7.381288 6.398779 42 H 11.916172 12.911438 12.736224 11.525492 10.406916 43 H 11.054662 12.213217 12.312799 11.263160 10.000812 44 H 7.088493 8.245584 8.554953 7.776881 6.541042 45 H 5.419281 6.517921 6.812211 6.091269 4.901690 46 H 6.433152 7.420166 7.299484 6.144450 4.914594 47 H 6.774088 7.930471 8.086530 7.124202 5.812730 48 H 7.825951 8.928225 8.927636 7.816056 6.534588 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616410 5.599612 6.416997 7.179996 7.193844 33 H 3.148720 3.672857 4.081466 4.071346 3.593901 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335360 9.139794 10.509599 11.159103 10.518752 38 H 10.049399 10.624549 12.009658 12.843046 12.381078 39 H 8.133802 8.164820 9.447038 10.583128 10.566933 40 H 5.881171 6.106813 7.445585 8.456920 8.301543 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930178 4.986493 4.051489 45 H 3.459966 4.486533 5.711443 6.135411 5.431571 46 H 3.321367 3.651434 4.732409 5.437929 5.220943 47 H 4.003989 4.723034 5.635118 5.956179 5.402027 48 H 2.662833 3.187474 3.923729 4.232047 3.844452 31 32 33 34 35 31 C 0.000000 32 H 6.461384 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027110 4.973621 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850981 8.752875 8.539056 5.212961 5.205186 37 H 9.141990 8.404778 9.278319 5.630743 6.814900 38 H 11.035601 9.150771 10.906201 7.019716 8.938898 39 H 9.429011 7.387255 9.488388 5.010033 8.078562 40 H 7.113649 6.460551 7.566568 2.739837 5.624310 41 H 3.368901 5.262044 4.237076 3.170741 4.520414 42 H 3.389606 7.959808 4.838315 6.929723 6.060563 43 H 2.135761 7.983196 4.096214 6.552580 4.572747 44 H 2.806690 5.154059 2.676414 3.641912 2.556703 45 H 4.104507 4.599347 3.786179 2.555166 3.024893 46 H 4.246021 7.406212 6.245700 2.639171 3.062187 47 H 4.424281 8.587439 6.821976 3.870536 2.512196 48 H 3.062408 7.870325 5.725515 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305435 0.000000 38 H 4.707908 2.456627 0.000000 39 H 6.301674 4.959124 4.305556 0.000000 40 H 4.763505 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801406 10.082420 7.315677 5.415792 42 H 11.087560 12.242229 13.914579 11.558320 9.475482 43 H 9.723633 11.167235 13.133722 11.531795 9.223279 44 H 6.023661 7.103543 9.054902 8.290281 6.096549 45 H 4.826180 5.525944 7.338596 6.660607 4.587222 46 H 5.803035 6.868186 8.444835 6.372276 4.036941 47 H 5.371088 6.958218 8.858618 7.544187 5.157699 48 H 6.700422 8.105699 9.917321 8.081529 5.697113 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477847 5.986483 4.529726 0.000000 45 H 4.562570 7.194422 6.082959 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762102 4.404145 47 H 4.891494 6.870119 5.981904 4.903612 4.822738 48 H 3.550660 5.128922 4.541799 4.411930 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561964165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000007 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3578 3428. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3128 1504. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000000628 0.000000204 2 9 0.000000314 0.000001084 0.000000650 3 9 -0.000000353 0.000000467 -0.000000058 4 8 -0.000000125 -0.000000002 -0.000000089 5 7 0.000000746 0.000000012 0.000000355 6 7 0.000000667 -0.000000565 0.000000288 7 7 0.000000864 -0.000000391 0.000000396 8 7 -0.000000234 -0.000000008 -0.000000091 9 7 -0.000000451 -0.000002063 -0.000001135 10 6 0.000000857 -0.000000822 0.000000427 11 6 0.000000800 -0.000000129 0.000000519 12 6 0.000000440 0.000000139 0.000000385 13 6 0.000000034 0.000000347 0.000000134 14 6 -0.000000140 0.000000649 0.000000157 15 6 -0.000000573 0.000000779 -0.000000088 16 6 -0.000000128 0.000000399 0.000000054 17 6 0.000000019 0.000000211 0.000000054 18 6 -0.000000121 -0.000000149 -0.000000129 19 6 -0.000000317 -0.000001781 -0.000000894 20 6 -0.000000227 -0.000000504 -0.000000372 21 6 -0.000000094 -0.000000762 -0.000000386 22 6 -0.000000198 -0.000001070 -0.000000533 23 6 -0.000000366 -0.000001305 -0.000000799 24 6 -0.000000462 -0.000001144 -0.000000830 25 6 -0.000000394 -0.000000691 -0.000000539 26 6 0.000000015 0.000000551 0.000000241 27 6 -0.000000175 0.000000411 0.000000056 28 6 -0.000000174 0.000000609 0.000000121 29 6 -0.000000050 0.000000981 0.000000356 30 6 0.000000125 0.000001135 0.000000527 31 6 0.000000167 0.000000926 0.000000488 32 1 0.000000955 -0.000001050 0.000000234 33 1 0.000000891 0.000000217 0.000000724 34 1 -0.000000152 -0.000000109 -0.000000170 35 1 -0.000000012 0.000000900 0.000000356 36 1 -0.000000020 0.000000177 0.000000065 37 1 0.000000057 -0.000000559 -0.000000174 38 1 -0.000000048 -0.000001257 -0.000000527 39 1 -0.000000588 -0.000001313 -0.000000936 40 1 -0.000000485 -0.000000612 -0.000000579 41 1 -0.000000270 0.000000130 -0.000000144 42 1 -0.000000067 0.000001132 0.000000405 43 1 0.000000243 0.000001412 0.000000729 44 1 0.000000617 0.000000456 0.000000606 45 1 0.000000478 -0.000000002 0.000000343 46 1 -0.000000720 0.000000547 -0.000000289 47 1 -0.000000710 0.000000999 -0.000000093 48 1 -0.000000602 0.000000991 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000019 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 2.68D-11 DEPred=-1.93D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-4.39304000D-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= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 -0.00000 0.00000 0.00000 0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96622 0.00000 0.00000 -0.00000 -0.00000 1.96622 A16 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 -0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15629 0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 -0.00000 0.00000 0.00000 0.00000 2.24920 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 0.00000 0.00000 0.00000 0.00000 2.08842 A47 2.20471 -0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 -0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09873 -0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 0.00000 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2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11755 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 -0.00000 0.00000 -0.00000 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-3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.123591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976752 6.695598 2 9 0 -1.994332 10.815296 2.800160 3 9 0 2.387438 9.359507 -0.035672 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111716 11.204394 5.090344 6 7 0 2.122923 10.931874 5.939920 7 7 0 2.690431 12.624090 4.552357 8 7 0 -0.489788 7.380846 6.490490 9 7 0 3.765619 4.212182 11.970147 10 6 0 3.042695 11.808001 5.577971 11 6 0 1.467059 12.210281 4.272050 12 6 0 -0.110325 10.433973 5.116348 13 6 0 -0.055212 9.193690 4.184461 14 6 0 -1.352947 8.342990 4.379184 15 6 0 -1.366346 7.119117 3.456258 16 6 0 -1.476124 7.894297 5.808608 17 6 0 -2.183971 7.277376 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980441 4.692233 11.259921 20 6 0 0.122833 6.437034 8.679356 21 6 0 -0.115407 6.360098 10.059239 22 6 0 0.815457 5.786423 10.908635 23 6 0 2.015155 5.281924 10.387159 24 6 0 2.268651 5.359957 9.011454 25 6 0 1.327995 5.932998 8.170793 26 6 0 0.069228 9.646552 2.735066 27 6 0 1.185629 9.289129 1.978594 28 6 0 1.300305 9.719492 0.666067 29 6 0 0.336652 10.505362 0.054535 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894625 10.438573 2.108513 32 1 0 4.000345 11.863029 6.078369 33 1 0 0.811838 12.606950 3.508998 34 1 0 0.897434 7.979328 5.329611 35 1 0 -2.211482 8.977549 4.142627 36 1 0 -2.733962 7.070053 8.957439 37 1 0 -1.029290 6.766739 10.479634 38 1 0 0.623727 5.733882 11.974878 39 1 0 3.197003 4.969303 8.608651 40 1 0 1.518820 5.987087 7.104856 41 1 0 1.958423 8.674989 2.423763 42 1 0 0.460291 10.822972 -0.974646 43 1 0 -1.568517 11.481841 0.371004 44 1 0 -0.941635 11.084347 4.839497 45 1 0 -0.251108 10.109703 6.148897 46 1 0 -0.485585 6.498866 3.638247 47 1 0 -2.260921 6.517501 3.635829 48 1 0 -1.365832 7.427484 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441511 3.878644 5.595276 2.844491 0.000000 6 N 5.931750 5.179138 6.184658 3.081329 1.348549 7 N 7.626891 5.318734 5.639088 4.496313 2.190275 8 N 2.553697 5.260954 7.401643 2.757202 4.375471 9 N 9.342770 12.683328 13.135220 9.003731 10.161984 10 C 7.212069 5.837238 6.159340 4.060718 2.081057 11 C 6.590528 4.011692 5.246949 3.809299 1.344500 12 C 4.083904 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712541 3.806123 5.594981 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972828 5.919994 18 C 2.540625 6.346886 8.769922 4.068076 5.337962 19 C 8.183118 11.567533 12.236237 7.969784 9.163189 20 C 3.979654 7.629974 9.466836 4.744394 6.048687 21 C 4.695208 8.722005 10.824412 6.068583 7.047194 22 C 6.069209 9.946449 11.619635 6.954560 7.955796 23 C 6.759192 10.210619 11.198244 6.756731 7.996755 24 C 6.292589 9.301286 9.892471 5.598786 7.132394 25 C 4.977815 7.982381 8.955973 4.460830 6.109301 26 C 5.260945 2.372442 3.624015 2.357488 3.010148 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670624 29 C 7.835508 3.614969 2.350925 4.945901 5.142835 30 C 6.922659 2.342237 3.607737 4.796067 4.704443 31 C 5.602347 1.352646 4.066185 3.684650 3.674671 32 H 7.999574 6.912348 6.800778 4.784153 3.123167 33 H 6.771549 3.403978 5.058961 4.300373 2.134888 34 H 4.096395 4.775264 5.736834 0.977344 3.241020 35 H 2.843641 2.286194 6.225282 3.355329 4.111041 36 H 2.447688 7.244721 10.599358 6.036573 6.843715 37 H 4.419060 8.734783 11.356413 6.572840 7.302132 38 H 6.765843 10.809738 12.669220 7.976862 8.806897 39 H 7.118190 9.739823 9.729008 5.785625 7.456759 40 H 4.922033 7.360995 7.944485 3.609841 5.607520 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111787 43 H 7.364435 2.554682 4.507690 5.765478 5.434409 44 H 4.146594 2.310726 6.150209 3.359381 2.072098 45 H 3.494403 3.840669 6.765620 2.719066 2.043568 46 H 4.204350 4.648686 5.471308 2.622580 5.177060 47 H 3.462171 4.386394 6.569943 3.940151 5.954600 48 H 4.608858 3.467872 4.877593 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442880 6.431311 0.000000 9 N 9.176947 11.266758 7.627291 0.000000 10 C 1.320828 1.357194 5.736796 9.953843 0.000000 11 C 2.201424 1.321532 5.663406 11.336386 2.085638 12 C 2.431784 3.599852 3.369546 10.035347 3.470243 13 C 3.293507 4.409257 2.965304 10.001553 4.286435 14 C 4.606505 5.891240 2.475555 10.044203 5.724077 15 C 5.734169 6.925576 3.169135 10.357299 6.776942 16 C 4.711397 6.427231 1.304398 8.888105 5.982475 17 C 6.029909 8.036484 2.305430 7.756006 7.345656 18 C 5.242472 7.366265 1.377543 6.858406 6.548457 19 C 8.244444 10.391817 6.482176 1.162487 9.106183 20 C 5.631026 7.867931 2.461142 5.389728 6.855033 21 C 6.548285 8.799777 3.730691 4.829853 7.728843 22 C 7.271401 9.522158 4.875024 3.508347 8.344817 23 C 7.191070 9.402569 5.085690 2.591201 8.171524 24 C 6.364104 8.533995 4.248322 3.508869 7.346102 25 C 5.531498 7.727873 2.867756 4.830973 6.646697 26 C 4.017562 4.363368 4.421440 11.335008 4.647093 27 C 4.389674 4.473327 5.177429 11.500560 4.769584 28 C 5.473582 5.047018 6.526684 12.813683 5.614677 29 C 6.165260 5.500881 7.201883 13.904810 6.287121 30 C 5.906969 5.407477 6.683474 13.777982 6.194161 31 C 4.901900 4.858136 5.358667 12.559365 5.423556 32 H 2.100222 2.150303 6.357760 9.659379 1.081906 33 H 3.230202 2.148954 6.155947 12.279576 3.145742 34 H 3.254508 5.039124 1.905310 8.155648 4.395744 35 H 5.082983 6.123225 3.320565 10.940957 6.138245 36 H 6.899885 8.926148 3.349440 7.712872 8.199922 37 H 6.920534 9.125650 4.072034 5.633697 8.125372 38 H 8.104778 10.336346 5.833602 3.491000 9.146952 39 H 6.620274 8.677897 4.888208 3.492308 7.481752 40 H 5.115949 7.206783 2.520817 5.645304 6.207786 41 H 4.181381 4.545563 4.920042 10.691869 4.576072 42 H 7.112484 6.226179 8.275212 14.906220 7.111672 43 H 6.703881 6.076766 7.445128 14.691531 6.962914 44 H 3.259708 3.955396 4.079935 10.964993 4.116297 45 H 2.521043 4.186136 2.760492 9.208789 3.749574 46 H 5.635031 6.959960 2.985497 9.629237 6.663198 47 H 6.634275 7.914944 3.468626 10.540139 7.738840 48 H 6.076771 6.932285 4.175759 11.318394 6.976621 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883337 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965567 2.518982 1.503247 2.479215 17 C 7.207028 4.782691 4.811565 3.912246 4.669243 18 C 6.669694 4.379740 4.263790 3.667442 4.342919 19 C 10.375051 8.959012 8.918544 8.913518 9.256428 20 C 7.386587 5.359562 5.275882 4.929713 5.473905 21 C 8.379760 6.405361 6.522720 6.142181 6.763158 22 C 9.259309 7.483808 7.588284 7.339737 7.878722 23 C 9.257272 7.670901 7.619829 7.537241 7.927623 24 C 8.368478 6.824736 6.587694 6.593359 6.867900 25 C 7.390793 5.626471 5.332562 5.231808 5.558165 26 C 3.299842 2.514513 1.523586 2.534754 2.994816 27 C 3.724550 3.582690 2.532715 3.619721 3.661286 28 C 4.385767 4.722856 3.806966 4.766733 4.653831 29 C 4.687431 5.082012 4.350900 5.121834 5.092993 30 C 4.351267 4.392920 3.848365 4.420314 4.634085 31 C 3.660245 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211507 6.628396 7.627683 33 H 1.081162 2.855834 3.585857 4.860542 5.904539 34 H 4.398166 2.662018 1.921868 2.469772 3.061718 35 H 4.898874 2.735720 2.167480 1.093485 2.153864 36 H 8.125478 5.740506 5.870848 4.948534 5.668843 37 H 8.625427 6.561854 6.816753 6.309105 7.040283 38 H 10.098935 8.346803 8.551129 8.270988 8.856983 39 H 8.615716 7.279919 6.927900 7.069101 7.210617 40 H 6.837807 5.136445 4.613955 4.607234 4.787268 41 H 4.019439 3.824102 2.724671 3.859930 3.813249 42 H 5.519604 6.130019 5.434766 6.172652 6.057066 43 H 4.996350 5.073721 4.697679 5.095524 5.347246 44 H 2.718737 1.091196 2.188471 2.810001 4.220993 45 H 3.299557 1.091388 2.176342 2.732620 4.175844 46 H 6.069167 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719447 3.025699 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203254 4.267216 1.428714 2.798527 24 C 5.541159 4.942219 3.762451 2.451143 2.423824 25 C 4.158088 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280738 6.755624 27 C 4.868213 7.229869 6.544556 10.511699 7.359632 28 C 6.122551 8.522671 7.897233 11.845925 8.739209 29 C 6.573673 8.983931 8.545517 12.897394 9.538582 30 C 5.869204 8.214725 7.958900 12.719310 9.088071 31 C 4.527934 6.853055 6.606899 11.479757 7.760381 32 H 6.768702 7.947566 7.061824 8.905560 7.158328 33 H 5.721196 7.616146 7.214115 11.288152 8.079306 34 H 2.422901 4.170342 3.155134 7.093129 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825923 2.737533 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183360 5.881622 4.632053 2.674491 3.407309 40 H 3.779868 4.033609 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746002 6.892770 42 H 7.638022 10.050822 9.622081 13.914803 10.608962 43 H 6.515102 8.776845 8.662128 13.614709 9.866076 44 H 3.376578 5.133013 5.001291 9.872368 6.121694 45 H 2.554308 3.921050 3.532123 8.118771 4.475662 46 H 2.763849 4.791632 4.182425 8.565463 5.078067 47 H 2.689320 4.480382 4.393035 9.430284 5.579061 48 H 3.434345 5.703686 5.399192 10.233744 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029843 9.069988 9.021703 7.912358 6.702396 27 C 8.693028 9.599563 9.351458 8.128496 7.044659 28 C 10.075786 10.982456 10.709933 9.465133 8.405905 29 C 10.838896 11.845216 11.698923 10.508769 9.368187 30 C 10.323004 11.429356 11.445987 10.350503 9.120794 31 C 8.969681 10.099952 10.178105 9.135057 7.873468 32 H 7.941599 8.390479 8.112804 7.341096 6.832640 33 H 9.098824 10.063510 10.119935 9.215109 8.157229 34 H 5.100699 5.995087 5.839870 4.722003 3.527771 35 H 6.800800 8.069977 8.397398 7.540826 6.166306 36 H 2.928281 4.248911 5.272155 5.287106 4.290828 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243785 9.035666 8.656315 7.381284 6.398775 42 H 11.916177 12.911442 12.736225 11.525489 10.406912 43 H 11.054668 12.213223 12.312800 11.263157 10.000808 44 H 7.088504 8.245594 8.554957 7.776877 6.541037 45 H 5.419292 6.517931 6.812214 6.091265 4.901683 46 H 6.433150 7.420164 7.299483 6.144451 4.914596 47 H 6.774083 7.930466 8.086528 7.124204 5.812733 48 H 7.825949 8.928224 8.927636 7.816056 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616416 5.599620 6.417007 7.180006 7.193852 33 H 3.148713 3.672846 4.081455 4.071338 3.593898 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100610 36 H 7.294803 8.306128 9.593836 10.024556 9.210672 37 H 8.335370 9.139803 10.509608 11.159112 10.518762 38 H 10.049406 10.624556 12.009665 12.843053 12.381086 39 H 8.133795 8.164813 9.447031 10.583121 10.566927 40 H 5.881161 6.106804 7.445576 8.456912 8.301535 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991594 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431570 46 H 3.321367 3.651434 4.732409 5.437930 5.220944 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187475 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461390 0.000000 33 H 3.094387 4.161930 0.000000 34 H 4.431121 5.027109 4.973615 0.000000 35 H 2.829544 7.117576 4.765973 3.474297 0.000000 36 H 7.850979 8.752860 8.539054 5.212960 5.205185 37 H 9.142000 8.404792 9.278339 5.630752 6.814904 38 H 11.035609 9.150782 10.906217 7.019723 8.938901 39 H 9.429005 7.387228 9.488368 5.010027 8.078560 40 H 7.113641 6.460521 7.566545 2.739825 5.624306 41 H 3.368901 5.262052 4.237063 3.170741 4.520414 42 H 3.389606 7.959819 4.838308 6.929723 6.060564 43 H 2.135761 7.983204 4.096214 6.552580 4.572748 44 H 2.806689 5.154059 2.676418 3.641913 2.556704 45 H 4.104506 4.599346 3.786180 2.555167 3.024891 46 H 4.246021 7.406214 6.245695 2.639171 3.062187 47 H 4.424281 8.587440 6.821974 3.870535 2.512196 48 H 3.062408 7.870329 5.725511 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305425 0.000000 38 H 4.707904 2.456626 0.000000 39 H 6.301679 4.959124 4.305557 0.000000 40 H 4.763511 4.299982 4.958066 2.472566 0.000000 41 H 8.202635 8.801415 10.082426 7.315670 5.415783 42 H 11.087559 12.242238 13.914586 11.558313 9.475474 43 H 9.723632 11.167245 13.133730 11.531789 9.223272 44 H 6.023657 7.103561 9.054916 8.290272 6.096536 45 H 4.826173 5.525962 7.338610 6.660598 4.587207 46 H 5.803039 6.868183 8.444831 6.372278 4.036946 47 H 5.371091 6.958211 8.858611 7.544190 5.157706 48 H 6.700424 8.105698 9.917319 8.081530 5.697115 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477847 5.986482 4.529725 0.000000 45 H 4.562571 7.194422 6.082958 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762103 4.404145 47 H 4.891495 6.870120 5.981905 4.903613 4.822736 48 H 3.550661 5.128923 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562808608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000014 -0.000000 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3095 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2564. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2215 1095. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000007 0.000000609 0.000000228 2 9 0.000000304 0.000001090 0.000000669 3 9 -0.000000355 0.000000461 -0.000000056 4 8 -0.000000139 -0.000000030 -0.000000114 5 7 0.000000626 -0.000000113 0.000000358 6 7 0.000000715 -0.000000551 0.000000309 7 7 0.000000915 -0.000000414 0.000000437 8 7 -0.000000143 0.000000026 -0.000000126 9 7 -0.000000404 -0.000002089 -0.000001097 10 6 0.000000875 -0.000000768 0.000000327 11 6 0.000000869 -0.000000055 0.000000585 12 6 0.000000409 0.000000138 0.000000369 13 6 0.000000079 0.000000334 0.000000189 14 6 -0.000000152 0.000000597 0.000000151 15 6 -0.000000572 0.000000811 -0.000000084 16 6 -0.000000180 0.000000483 0.000000030 17 6 -0.000000062 0.000000190 0.000000031 18 6 -0.000000162 -0.000000125 -0.000000072 19 6 -0.000000538 -0.000001650 -0.000001094 20 6 -0.000000215 -0.000000524 -0.000000362 21 6 -0.000000080 -0.000000715 -0.000000348 22 6 -0.000000081 -0.000001140 -0.000000559 23 6 -0.000000291 -0.000001351 -0.000000705 24 6 -0.000000453 -0.000001148 -0.000000711 25 6 -0.000000385 -0.000000759 -0.000000557 26 6 0.000000009 0.000000551 0.000000247 27 6 -0.000000153 0.000000410 0.000000038 28 6 -0.000000201 0.000000633 0.000000103 29 6 -0.000000035 0.000000969 0.000000371 30 6 0.000000143 0.000001133 0.000000523 31 6 0.000000153 0.000000919 0.000000453 32 1 0.000000925 -0.000001059 0.000000217 33 1 0.000000871 0.000000222 0.000000717 34 1 -0.000000159 -0.000000111 -0.000000156 35 1 -0.000000016 0.000000907 0.000000341 36 1 -0.000000016 0.000000148 0.000000043 37 1 0.000000068 -0.000000550 -0.000000178 38 1 -0.000000050 -0.000001240 -0.000000548 39 1 -0.000000612 -0.000001313 -0.000000938 40 1 -0.000000491 -0.000000614 -0.000000591 41 1 -0.000000275 0.000000128 -0.000000136 42 1 -0.000000068 0.000001129 0.000000409 43 1 0.000000241 0.000001413 0.000000736 44 1 0.000000600 0.000000445 0.000000603 45 1 0.000000485 0.000000039 0.000000351 46 1 -0.000000705 0.000000542 -0.000000281 47 1 -0.000000706 0.000001001 -0.000000095 48 1 -0.000000598 0.000000992 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000604 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 0.000000017 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -9.09D-13 DEPred=-2.12D-12 R= 4.28D-01 Trust test= 4.28D-01 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-3.68038350D-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= 1.87791269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 -0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.817137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964501 7.976744 6.695594 2 9 0 -1.994331 10.815297 2.800162 3 9 0 2.387440 9.359511 -0.035671 4 8 0 1.081009 8.426306 4.480075 5 7 0 1.111716 11.204394 5.090345 6 7 0 2.122927 10.931872 5.939914 7 7 0 2.690424 12.624096 4.552357 8 7 0 -0.489788 7.380845 6.490489 9 7 0 3.765618 4.212186 11.970150 10 6 0 3.042695 11.808002 5.577965 11 6 0 1.467052 12.210285 4.272055 12 6 0 -0.110324 10.433970 5.116350 13 6 0 -0.055211 9.193688 4.184462 14 6 0 -1.352946 8.342988 4.379183 15 6 0 -1.366344 7.119116 3.456256 16 6 0 -1.476124 7.894294 5.808607 17 6 0 -2.183973 7.277368 8.050629 18 6 0 -0.864729 7.031730 7.769224 19 6 0 2.980440 4.692236 11.259923 20 6 0 0.122832 6.437033 8.679355 21 6 0 -0.115402 6.360112 10.059240 22 6 0 0.815462 5.786438 10.908638 23 6 0 2.015154 5.281926 10.387160 24 6 0 2.268645 5.359944 9.011453 25 6 0 1.327989 5.932984 8.170792 26 6 0 0.069229 9.646553 2.735067 27 6 0 1.185630 9.289130 1.978595 28 6 0 1.300306 9.719495 0.666068 29 6 0 0.336653 10.505366 0.054537 30 6 0 -0.781837 10.868906 0.796900 31 6 0 -0.894624 10.438575 2.108515 32 1 0 4.000348 11.863029 6.078358 33 1 0 0.811826 12.606958 3.509008 34 1 0 0.897435 7.979326 5.329611 35 1 0 -2.211481 8.977548 4.142626 36 1 0 -2.733965 7.070041 8.957434 37 1 0 -1.029279 6.766765 10.479635 38 1 0 0.623737 5.733910 11.974881 39 1 0 3.196992 4.969279 8.608649 40 1 0 1.518809 5.987062 7.104853 41 1 0 1.958424 8.674990 2.423763 42 1 0 0.460292 10.822978 -0.974643 43 1 0 -1.568515 11.481845 0.371007 44 1 0 -0.941636 11.084343 4.839501 45 1 0 -0.251105 10.109699 6.148899 46 1 0 -0.485583 6.498865 3.638245 47 1 0 -2.260919 6.517499 3.635825 48 1 0 -1.365830 7.427484 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916605 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441515 3.878641 5.595275 2.844494 0.000000 6 N 5.931758 5.179135 6.184650 3.081328 1.348549 7 N 7.626895 5.318729 5.639087 4.496318 2.190275 8 N 2.553697 5.260952 7.401643 2.757201 4.375470 9 N 9.342769 12.683326 13.135222 9.003730 10.161982 10 C 7.212076 5.837233 6.159332 4.060720 2.081057 11 C 6.590530 4.011687 5.246954 3.809305 1.344500 12 C 4.083907 3.009920 5.825514 2.419677 1.444857 13 C 4.031217 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874924 2.437470 3.842909 15 C 3.712539 3.806124 5.594981 2.957447 5.049804 16 C 1.734592 4.225107 7.157483 2.930353 4.262579 17 C 1.713029 6.334059 9.519526 4.972829 5.919998 18 C 2.540625 6.346885 8.769923 4.068076 5.337963 19 C 8.183117 11.567531 12.236239 7.969784 9.163188 20 C 3.979654 7.629973 9.466837 4.744393 6.048687 21 C 4.695208 8.721998 10.824409 6.068578 7.047184 22 C 6.069209 9.946443 11.619632 6.954556 7.955787 23 C 6.759192 10.210617 11.198245 6.756731 7.996754 24 C 6.292588 9.301289 9.892477 5.598790 7.132403 25 C 4.977814 7.982384 8.955979 4.460835 6.109312 26 C 5.260946 2.372442 3.624015 2.357488 3.010146 27 C 6.418413 3.621645 2.346607 2.648172 3.654680 28 C 7.588211 4.075509 1.343088 4.033246 4.670623 29 C 7.835508 3.614970 2.350925 4.945901 5.142832 30 C 6.922659 2.342237 3.607737 4.796067 4.704441 31 C 5.602347 1.352646 4.066185 3.684650 3.674668 32 H 7.999582 6.912343 6.800766 4.784153 3.123167 33 H 6.771548 3.403973 5.058973 4.300381 2.134888 34 H 4.096397 4.775264 5.736834 0.977345 3.241022 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244722 10.599358 6.036574 6.843720 37 H 4.419061 8.734772 11.356406 6.572832 7.302113 38 H 6.765843 10.809729 12.669214 7.976856 8.806881 39 H 7.118189 9.739829 9.729017 5.785633 7.456775 40 H 4.922032 7.361003 7.944495 3.609854 5.607541 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990264 6.111785 43 H 7.364436 2.554682 4.507690 5.765478 5.434406 44 H 4.146594 2.310726 6.150211 3.359381 2.072097 45 H 3.494409 3.840670 6.765619 2.719065 2.043569 46 H 4.204348 4.648686 5.471308 2.622578 5.177061 47 H 3.462168 4.386395 6.569943 3.940150 5.954601 48 H 4.608857 3.467872 4.877593 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442882 6.431313 0.000000 9 N 9.176947 11.266762 7.627291 0.000000 10 C 1.320828 1.357194 5.736799 9.953847 0.000000 11 C 2.201424 1.321532 5.663406 11.336387 2.085638 12 C 2.431784 3.599852 3.369544 10.035343 3.470243 13 C 3.293505 4.409258 2.965303 10.001552 4.286434 14 C 4.606505 5.891240 2.475555 10.044202 5.724077 15 C 5.734168 6.925577 3.169137 10.357300 6.776941 16 C 4.711400 6.427233 1.304398 8.888104 5.982478 17 C 6.029917 8.036489 2.305430 7.756006 7.345664 18 C 5.242477 7.366268 1.377543 6.858405 6.548462 19 C 8.244445 10.391821 6.482175 1.162487 9.106187 20 C 5.631029 7.867935 2.461142 5.389727 6.855037 21 C 6.548278 8.799768 3.730689 4.829853 7.728836 22 C 7.271394 9.522151 4.875023 3.508347 8.344811 23 C 7.191071 9.402573 5.085690 2.591201 8.171528 24 C 6.364116 8.534011 4.248324 3.508869 7.346118 25 C 5.531512 7.727890 2.867757 4.830973 6.646714 26 C 4.017557 4.363366 4.421439 11.335007 4.647089 27 C 4.389667 4.473327 5.177429 11.500560 4.769578 28 C 5.473574 5.047016 6.526684 12.813684 5.614670 29 C 6.165253 5.500876 7.201883 13.904810 6.287113 30 C 5.906963 5.407471 6.683473 13.777981 6.194153 31 C 4.901895 4.858131 5.358666 12.559364 5.423550 32 H 2.100222 2.150303 6.357763 9.659385 1.081906 33 H 3.230202 2.148954 6.155947 12.279577 3.145742 34 H 3.254508 5.039128 1.905310 8.155647 4.395746 35 H 5.082983 6.123224 3.320565 10.940956 6.138244 36 H 6.899895 8.926154 3.349440 7.712870 8.199932 37 H 6.920519 9.125631 4.072030 5.633697 8.125356 38 H 8.104764 10.336331 5.833600 3.491000 9.146939 39 H 6.620292 8.677922 4.888210 3.492307 7.481777 40 H 5.115973 7.206812 2.520821 5.645303 6.207815 41 H 4.181375 4.545566 4.920042 10.691870 4.576068 42 H 7.112476 6.226174 8.275212 14.906220 7.111663 43 H 6.703875 6.076758 7.445127 14.691529 6.962906 44 H 3.259709 3.955395 4.079930 10.964987 4.116298 45 H 2.521045 4.186136 2.760489 9.208783 3.749576 46 H 5.635029 6.959962 2.985499 9.629240 6.663197 47 H 6.634275 7.914945 3.468628 10.540142 7.738840 48 H 6.076769 6.932285 4.175760 11.318396 6.976618 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380062 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207030 4.782692 4.811565 3.912246 4.669243 18 C 6.669695 4.379738 4.263790 3.667442 4.342920 19 C 10.375052 8.959008 8.918542 8.913518 9.256430 20 C 7.386587 5.359559 5.275881 4.929713 5.473907 21 C 8.379750 6.405350 6.522714 6.142179 6.763161 22 C 9.259299 7.483798 7.588278 7.339736 7.878725 23 C 9.257273 7.670897 7.619827 7.537240 7.927625 24 C 8.368491 6.824740 6.587697 6.593361 6.867900 25 C 7.390806 5.626477 5.332566 5.231810 5.558165 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724555 3.582690 2.532715 3.619720 3.661286 28 C 4.385770 4.722856 3.806966 4.766733 4.653831 29 C 4.687431 5.082012 4.350900 5.121834 5.092993 30 C 4.351264 4.392920 3.848365 4.420313 4.634085 31 C 3.660243 3.108411 2.562013 3.123695 3.613548 32 H 3.130640 4.457050 5.211505 6.628397 7.627681 33 H 1.081162 2.855834 3.585861 4.860543 5.904542 34 H 4.398170 2.662017 1.921868 2.469773 3.061718 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125481 5.740508 5.870849 4.948534 5.668841 37 H 8.625407 6.561836 6.816742 6.309101 7.040286 38 H 10.098919 8.346788 8.551122 8.270986 8.856986 39 H 8.615737 7.279927 6.927907 7.069104 7.210617 40 H 6.837831 5.136459 4.613965 4.607238 4.787266 41 H 4.019445 3.824102 2.724671 3.859930 3.813249 42 H 5.519604 6.130019 5.434766 6.172652 6.057066 43 H 4.996346 5.073721 4.697679 5.095524 5.347246 44 H 2.718735 1.091196 2.188471 2.809999 4.220992 45 H 3.299556 1.091388 2.176343 2.732621 4.175845 46 H 6.069170 4.220269 2.783099 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863054 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695922 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715869 1.402410 22 C 5.975345 4.403147 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942217 3.762451 2.451143 2.423824 25 C 4.158090 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280737 6.755623 27 C 4.868213 7.229869 6.544556 10.511700 7.359632 28 C 6.122551 8.522671 7.897233 11.845925 8.739209 29 C 6.573673 8.983931 8.545517 12.897394 9.538582 30 C 5.869203 8.214725 7.958900 12.719309 9.088070 31 C 4.527934 6.853055 6.606899 11.479756 7.760380 32 H 6.768706 7.947576 7.061831 8.905566 7.158335 33 H 5.721195 7.616145 7.214114 11.288153 8.079306 34 H 2.422901 4.170343 3.155134 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796727 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825920 2.737537 2.728298 4.581524 2.162659 38 H 6.862917 5.066089 4.646227 2.674004 3.406726 39 H 6.183362 5.881619 4.632053 2.674490 3.407309 40 H 3.779870 4.033606 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746003 6.892771 42 H 7.638021 10.050822 9.622081 13.914803 10.608962 43 H 6.515102 8.776845 8.662128 13.614708 9.866075 44 H 3.376575 5.133011 5.001287 9.872362 6.121689 45 H 2.554309 3.921053 3.532121 8.118765 4.475658 46 H 2.763849 4.791631 4.182426 8.565466 5.078069 47 H 2.689320 4.480381 4.393036 9.430286 5.579063 48 H 3.434345 5.703685 5.399192 10.233746 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029837 9.069983 9.021703 7.912362 6.702400 27 C 8.693024 9.599560 9.351458 8.128501 7.044664 28 C 10.075781 10.982452 10.709933 9.465138 8.405910 29 C 10.838891 11.845212 11.698923 10.508773 9.368192 30 C 10.322998 11.429351 11.445986 10.350506 9.120799 31 C 8.969675 10.099947 10.178104 9.135060 7.873472 32 H 7.941594 8.390475 8.112811 7.341115 6.832659 33 H 9.098812 10.063500 10.119934 9.215120 8.157241 34 H 5.100695 5.995083 5.839869 4.722007 3.527776 35 H 6.800797 8.069975 8.397398 7.540827 6.166307 36 H 2.928284 4.248913 5.272154 5.287103 4.290824 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243781 9.035663 8.656316 7.381290 6.398781 42 H 11.916172 12.911438 12.736225 11.525493 10.406917 43 H 11.054662 12.213217 12.312799 11.263161 10.000812 44 H 7.088491 8.245582 8.554951 7.776879 6.541040 45 H 5.419279 6.517918 6.812208 6.091267 4.901687 46 H 6.433154 7.420168 7.299486 6.144452 4.914596 47 H 6.774088 7.930471 8.086530 7.124203 5.812731 48 H 7.825951 8.928226 8.927637 7.816057 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616410 5.599612 6.416997 7.179995 7.193843 33 H 3.148719 3.672856 4.081465 4.071344 3.593900 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039861 4.996958 5.053681 4.100609 36 H 7.294804 8.306129 9.593837 10.024556 9.210672 37 H 8.335360 9.139794 10.509600 11.159103 10.518752 38 H 10.049399 10.624550 12.009659 12.843046 12.381078 39 H 8.133803 8.164822 9.447040 10.583130 10.566934 40 H 5.881172 6.106815 7.445586 8.456921 8.301544 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991596 4.930178 4.986494 4.051490 45 H 3.459966 4.486533 5.711443 6.135411 5.431571 46 H 3.321367 3.651434 4.732409 5.437930 5.220944 47 H 4.003989 4.723034 5.635119 5.956180 5.402028 48 H 2.662834 3.187475 3.923730 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461384 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027110 4.973620 0.000000 35 H 2.829544 7.117576 4.765970 3.474297 0.000000 36 H 7.850980 8.752873 8.539053 5.212961 5.205185 37 H 9.141989 8.404778 9.278317 5.630744 6.814900 38 H 11.035600 9.150770 10.906199 7.019717 8.938897 39 H 9.429012 7.387256 9.488387 5.010034 8.078562 40 H 7.113650 6.460551 7.566568 2.739837 5.624310 41 H 3.368901 5.262045 4.237075 3.170741 4.520414 42 H 3.389606 7.959807 4.838314 6.929723 6.060563 43 H 2.135761 7.983195 4.096212 6.552580 4.572747 44 H 2.806690 5.154059 2.676415 3.641912 2.556703 45 H 4.104507 4.599347 3.786179 2.555164 3.024893 46 H 4.246021 7.406213 6.245700 2.639171 3.062187 47 H 4.424282 8.587440 6.821975 3.870536 2.512196 48 H 3.062409 7.870326 5.725515 3.736732 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305434 0.000000 38 H 4.707908 2.456627 0.000000 39 H 6.301674 4.959124 4.305556 0.000000 40 H 4.763506 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801407 10.082421 7.315680 5.415794 42 H 11.087559 12.242229 13.914579 11.558322 9.475484 43 H 9.723632 11.167234 13.133721 11.531796 9.223280 44 H 6.023657 7.103540 9.054899 8.290279 6.096547 45 H 4.826177 5.525942 7.338593 6.660605 4.587219 46 H 5.803037 6.868188 8.444836 6.372277 4.036942 47 H 5.371089 6.958219 8.858618 7.544187 5.157699 48 H 6.700423 8.105699 9.917322 8.081530 5.697114 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477848 5.986483 4.529727 0.000000 45 H 4.562570 7.194422 6.082959 1.772368 0.000000 46 H 3.490509 6.393071 6.056209 4.762101 4.404144 47 H 4.891494 6.870120 5.981905 4.903612 4.822737 48 H 3.550660 5.128923 4.541800 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9562529081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000014 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1329. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2215 1095. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2970. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2788 366. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 0.000000651 0.000000262 2 9 0.000000341 0.000001077 0.000000636 3 9 -0.000000336 0.000000461 -0.000000071 4 8 -0.000000116 -0.000000006 -0.000000064 5 7 0.000000665 -0.000000244 0.000000533 6 7 0.000000573 -0.000000472 0.000000108 7 7 0.000001135 -0.000000435 0.000000569 8 7 -0.000000232 0.000000040 -0.000000151 9 7 -0.000000505 -0.000002030 -0.000001185 10 6 0.000000843 -0.000000693 0.000000315 11 6 0.000000776 -0.000000177 0.000000568 12 6 0.000000532 0.000000251 0.000000410 13 6 0.000000002 0.000000352 0.000000126 14 6 -0.000000176 0.000000647 0.000000129 15 6 -0.000000571 0.000000806 -0.000000079 16 6 -0.000000042 0.000000306 0.000000165 17 6 -0.000000086 0.000000179 0.000000062 18 6 -0.000000136 -0.000000063 -0.000000291 19 6 -0.000000227 -0.000001830 -0.000000813 20 6 -0.000000193 -0.000000540 -0.000000348 21 6 -0.000000103 -0.000000715 -0.000000311 22 6 -0.000000230 -0.000001091 -0.000000526 23 6 -0.000000360 -0.000001308 -0.000000811 24 6 -0.000000444 -0.000001126 -0.000000831 25 6 -0.000000387 -0.000000734 -0.000000607 26 6 0.000000011 0.000000570 0.000000195 27 6 -0.000000191 0.000000414 0.000000083 28 6 -0.000000153 0.000000590 0.000000140 29 6 -0.000000054 0.000000988 0.000000333 30 6 0.000000089 0.000001136 0.000000580 31 6 0.000000165 0.000000916 0.000000502 32 1 0.000000921 -0.000001052 0.000000227 33 1 0.000000817 0.000000261 0.000000620 34 1 -0.000000145 -0.000000135 -0.000000159 35 1 -0.000000018 0.000000890 0.000000342 36 1 -0.000000024 0.000000173 0.000000058 37 1 0.000000051 -0.000000575 -0.000000180 38 1 -0.000000059 -0.000001275 -0.000000519 39 1 -0.000000573 -0.000001298 -0.000000937 40 1 -0.000000480 -0.000000582 -0.000000563 41 1 -0.000000271 0.000000133 -0.000000148 42 1 -0.000000065 0.000001136 0.000000388 43 1 0.000000242 0.000001415 0.000000724 44 1 0.000000598 0.000000441 0.000000594 45 1 0.000000480 0.000000013 0.000000326 46 1 -0.000000715 0.000000541 -0.000000281 47 1 -0.000000706 0.000001002 -0.000000095 48 1 -0.000000599 0.000000991 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000033 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -2.18D-11 DEPred=-1.82D-12 R= 1.20D+01 Trust test= 1.20D+01 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.93732206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 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R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 -0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91705 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000023 0.000004 NO Predicted change in Energy=-9.982670D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976751 6.695599 2 9 0 -1.994332 10.815300 2.800160 3 9 0 2.387432 9.359499 -0.035675 4 8 0 1.081006 8.426309 4.480075 5 7 0 1.111721 11.204391 5.090344 6 7 0 2.122922 10.931871 5.939927 7 7 0 2.690447 12.624075 4.552355 8 7 0 -0.489789 7.380850 6.490491 9 7 0 3.765624 4.212192 11.970148 10 6 0 3.042701 11.807991 5.577977 11 6 0 1.467074 12.210270 4.272045 12 6 0 -0.110324 10.433976 5.116347 13 6 0 -0.055213 9.193691 4.184461 14 6 0 -1.352949 8.342994 4.379186 15 6 0 -1.366352 7.119121 3.456259 16 6 0 -1.476126 7.894300 5.808610 17 6 0 -2.183974 7.277373 8.050632 18 6 0 -0.864730 7.031734 7.769226 19 6 0 2.980445 4.692241 11.259921 20 6 0 0.122832 6.437035 8.679356 21 6 0 -0.115418 6.360076 10.059236 22 6 0 0.815447 5.786402 10.908632 23 6 0 2.015158 5.281929 10.387159 24 6 0 2.268664 5.359985 9.011457 25 6 0 1.328007 5.933024 8.170797 26 6 0 0.069226 9.646552 2.735065 27 6 0 1.185625 9.289125 1.978592 28 6 0 1.300300 9.719487 0.666064 29 6 0 0.336648 10.505358 0.054533 30 6 0 -0.781841 10.868902 0.796897 31 6 0 -0.894627 10.438575 2.108513 32 1 0 4.000349 11.863017 6.078380 33 1 0 0.811859 12.606938 3.508986 34 1 0 0.897432 7.979330 5.329611 35 1 0 -2.211484 8.977555 4.142630 36 1 0 -2.733965 7.070049 8.957438 37 1 0 -1.029311 6.766696 10.479630 38 1 0 0.623708 5.733843 11.974872 39 1 0 3.197025 4.969352 8.608656 40 1 0 1.518840 5.987131 7.104862 41 1 0 1.958418 8.674985 2.423760 42 1 0 0.460286 10.822967 -0.974648 43 1 0 -1.568519 11.481842 0.371003 44 1 0 -0.941631 11.084353 4.839494 45 1 0 -0.251109 10.109708 6.148896 46 1 0 -0.485591 6.498869 3.638247 47 1 0 -2.260927 6.517506 3.635832 48 1 0 -1.365840 7.427488 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916607 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441516 3.878647 5.595279 2.844488 0.000000 6 N 5.931750 5.179141 6.184670 3.081331 1.348549 7 N 7.626896 5.318741 5.639086 4.496305 2.190276 8 N 2.553697 5.260954 7.401642 2.757201 4.375467 9 N 9.342771 12.683328 13.135218 9.003730 10.161975 10 C 7.212070 5.837243 6.159349 4.060715 2.081057 11 C 6.590536 4.011698 5.246943 3.809289 1.344500 12 C 4.083910 3.009919 5.825514 2.419677 1.444856 13 C 4.031218 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712537 3.806122 5.594979 2.957448 5.049804 16 C 1.734592 4.225109 7.157482 2.930352 4.262577 17 C 1.713029 6.334062 9.519525 4.972829 5.919998 18 C 2.540625 6.346888 8.769922 4.068076 5.337962 19 C 8.183119 11.567533 12.236235 7.969783 9.163182 20 C 3.979654 7.629976 9.466835 4.744394 6.048685 21 C 4.695207 8.722013 10.824418 6.068591 7.047208 22 C 6.069208 9.946456 11.619640 6.954566 7.955807 23 C 6.759193 10.210620 11.198243 6.756731 7.996749 24 C 6.292590 9.301280 9.892463 5.598777 7.132372 25 C 4.977816 7.982374 8.955964 4.460820 6.109278 26 C 5.260947 2.372442 3.624015 2.357488 3.010149 27 C 6.418413 3.621645 2.346607 2.648172 3.654683 28 C 7.588211 4.075509 1.343088 4.033247 4.670627 29 C 7.835509 3.614970 2.350925 4.945901 5.142839 30 C 6.922661 2.342237 3.607737 4.796067 4.704447 31 C 5.602349 1.352646 4.066185 3.684650 3.674674 32 H 7.999573 6.912354 6.800792 4.784151 3.123167 33 H 6.771560 3.403984 5.058944 4.300361 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241016 35 H 2.843641 2.286195 6.225282 3.355329 4.111041 36 H 2.447687 7.244724 10.599357 6.036574 6.843720 37 H 4.419059 8.734799 11.356425 6.572854 7.302161 38 H 6.765842 10.809749 12.669228 7.976872 8.806916 39 H 7.118192 9.739812 9.728993 5.785610 7.456724 40 H 4.922036 7.360982 7.944469 3.609819 5.607480 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869205 4.502709 2.595631 5.990265 6.111791 43 H 7.364438 2.554682 4.507690 5.765478 5.434413 44 H 4.146604 2.310725 6.150207 3.359381 2.072098 45 H 3.494408 3.840666 6.765621 2.719067 2.043568 46 H 4.204347 4.648684 5.471304 2.622580 5.177058 47 H 3.462165 4.386395 6.569941 3.940152 5.954600 48 H 4.608855 3.467870 4.877592 3.358348 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442874 6.431304 0.000000 9 N 9.176934 11.266740 7.627291 0.000000 10 C 1.320828 1.357194 5.736789 9.953825 0.000000 11 C 2.201424 1.321532 5.663401 11.336374 2.085638 12 C 2.431783 3.599852 3.369547 10.035345 3.470243 13 C 3.293509 4.409254 2.965304 10.001553 4.286435 14 C 4.606504 5.891239 2.475556 10.044203 5.724076 15 C 5.734170 6.925573 3.169137 10.357302 6.776942 16 C 4.711394 6.427229 1.304398 8.888105 5.982472 17 C 6.029907 8.036487 2.305430 7.756007 7.345655 18 C 5.242468 7.366262 1.377543 6.858406 6.548452 19 C 8.244433 10.391801 6.482176 1.162487 9.106166 20 C 5.631020 7.867925 2.461142 5.389728 6.855024 21 C 6.548297 8.799790 3.730693 4.829853 7.728854 22 C 7.271408 9.522166 4.875026 3.508347 8.344824 23 C 7.191059 9.402556 5.085691 2.591201 8.171509 24 C 6.364075 8.533961 4.248321 3.508869 7.346067 25 C 5.531469 7.727841 2.867754 4.830974 6.646663 26 C 4.017568 4.363368 4.421439 11.335007 4.647098 27 C 4.389683 4.473325 5.177428 11.500558 4.769590 28 C 5.473592 5.047018 6.526683 12.813681 5.614686 29 C 6.165270 5.500885 7.201883 13.904809 6.287131 30 C 5.906977 5.407484 6.683474 13.777981 6.194170 31 C 4.901906 4.858140 5.358667 12.559364 5.423563 32 H 2.100222 2.150303 6.357751 9.659356 1.081906 33 H 3.230202 2.148954 6.155944 12.279566 3.145742 34 H 3.254506 5.039115 1.905309 8.155647 4.395738 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899884 8.926152 3.349440 7.712874 8.199922 37 H 6.920561 9.125682 4.072038 5.633696 8.125400 38 H 8.104795 10.336366 5.833605 3.491000 9.146970 39 H 6.620231 8.677845 4.888205 3.492308 7.481699 40 H 5.115901 7.206731 2.520813 5.645303 6.207732 41 H 4.181390 4.545557 4.920041 10.691867 4.576077 42 H 7.112494 6.226184 8.275211 14.906219 7.111683 43 H 6.703888 6.076774 7.445128 14.691530 6.962923 44 H 3.259707 3.955398 4.079937 10.964993 4.116298 45 H 2.521040 4.186136 2.760492 9.208790 3.749573 46 H 5.635032 6.959954 2.985499 9.629241 6.663196 47 H 6.634275 7.914942 3.468627 10.540142 7.738839 48 H 6.076775 6.932283 4.175761 11.318398 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380056 1.552338 0.000000 14 C 4.787467 2.541600 1.563881 0.000000 15 C 5.883333 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965569 2.518982 1.503247 2.479215 17 C 7.207034 4.782697 4.811567 3.912245 4.669241 18 C 6.669694 4.379743 4.263792 3.667442 4.342919 19 C 10.375040 8.959011 8.918543 8.913519 9.256431 20 C 7.386583 5.359565 5.275882 4.929713 5.473906 21 C 8.379775 6.405376 6.522728 6.142183 6.763156 22 C 9.259319 7.483820 7.588291 7.339739 7.878721 23 C 9.257263 7.670901 7.619828 7.537241 7.927626 24 C 8.368451 6.824724 6.587686 6.593358 6.867905 25 C 7.390766 5.626458 5.332553 5.231806 5.558170 26 C 3.299839 2.514513 1.523586 2.534754 2.994814 27 C 3.724544 3.582691 2.532715 3.619720 3.661285 28 C 4.385763 4.722856 3.806967 4.766733 4.653830 29 C 4.687430 5.082012 4.350900 5.121834 5.092991 30 C 4.351269 4.392920 3.848364 4.420314 4.634083 31 C 3.660247 3.108411 2.562013 3.123696 3.613547 32 H 3.130640 4.457050 5.211508 6.628395 7.627683 33 H 1.081162 2.855834 3.585851 4.860541 5.904534 34 H 4.398158 2.662018 1.921868 2.469772 3.061719 35 H 4.898876 2.735720 2.167480 1.093485 2.153864 36 H 8.125485 5.740512 5.870850 4.948534 5.668840 37 H 8.625459 6.561881 6.816768 6.309110 7.040279 38 H 10.098956 8.346821 8.551140 8.270991 8.856980 39 H 8.615673 7.279897 6.927886 7.069098 7.210625 40 H 6.837762 5.136419 4.613937 4.607231 4.787278 41 H 4.019430 3.824103 2.724671 3.859930 3.813248 42 H 5.519604 6.130019 5.434766 6.172652 6.057064 43 H 4.996355 5.073721 4.697679 5.095525 5.347244 44 H 2.718740 1.091196 2.188471 2.810003 4.220995 45 H 3.299558 1.091388 2.176342 2.732618 4.175843 46 H 6.069160 4.220269 2.783099 2.168432 1.092506 47 H 6.834495 4.706990 3.511145 2.170116 1.092910 48 H 5.863049 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227242 0.000000 21 C 4.719448 3.025698 2.501347 3.715869 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541159 4.942221 3.762451 2.451143 2.423824 25 C 4.158088 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240606 5.749115 10.280737 6.755625 27 C 4.868212 7.229869 6.544556 10.511698 7.359632 28 C 6.122551 8.522671 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214726 7.958901 12.719309 9.088071 31 C 4.527935 6.853057 6.606900 11.479756 7.760382 32 H 6.768698 7.947563 7.061816 8.905538 7.158317 33 H 5.721197 7.616155 7.214117 11.288143 8.079305 34 H 2.422901 4.170342 3.155134 7.093128 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215255 6.603777 2.939273 37 H 4.825926 2.737529 2.728300 4.581523 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183359 5.881624 4.632053 2.674491 3.407310 40 H 3.779866 4.033613 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050822 9.622082 13.914801 10.608962 43 H 6.515103 8.776847 8.662130 13.614709 9.866077 44 H 3.376583 5.133023 5.001297 9.872369 6.121698 45 H 2.554308 3.921056 3.532127 8.118772 4.475666 46 H 2.763849 4.791629 4.182425 8.565467 5.078069 47 H 2.689319 4.480377 4.393034 9.430286 5.579060 48 H 3.434345 5.703684 5.399192 10.233747 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029850 9.069995 9.021703 7.912350 6.702388 27 C 8.693035 9.599569 9.351457 8.128488 7.044650 28 C 10.075792 10.982461 10.709932 9.465124 8.405896 29 C 10.838903 11.845222 11.698922 10.508761 9.368179 30 C 10.323011 11.429363 11.445986 10.350495 9.120787 31 C 8.969689 10.099959 10.178105 9.135049 7.873460 32 H 7.941607 8.390482 8.112785 7.341056 6.832602 33 H 9.098840 10.063522 10.119928 9.215085 8.157206 34 H 5.100706 5.995092 5.839869 4.721995 3.527761 35 H 6.800803 8.069979 8.397398 7.540824 6.166303 36 H 2.928277 4.248909 5.272157 5.287110 4.290832 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243791 9.035671 8.656314 7.381276 6.398765 42 H 11.916184 12.911448 12.736224 11.525481 10.406904 43 H 11.054676 12.213229 12.312800 11.263150 10.000801 44 H 7.088521 8.245608 8.554959 7.776867 6.541027 45 H 5.419309 6.517945 6.812216 6.091254 4.901671 46 H 6.433148 7.420163 7.299486 6.144459 4.914604 47 H 6.774076 7.930461 8.086530 7.124212 5.812742 48 H 7.825948 8.928224 8.927638 7.816061 6.534593 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616422 5.599630 6.417020 7.180019 7.193863 33 H 3.148705 3.672831 4.081440 4.071328 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294804 8.306129 9.593837 10.024557 9.210673 37 H 8.335384 9.139816 10.509621 11.159126 10.518776 38 H 10.049417 10.624566 12.009674 12.843063 12.381096 39 H 8.133782 8.164798 9.447017 10.583108 10.566914 40 H 5.881145 6.106787 7.445560 8.456897 8.301521 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986490 4.051486 45 H 3.459966 4.486535 5.711444 6.135411 5.431569 46 H 3.321365 3.651431 4.732405 5.437926 5.220941 47 H 4.003988 4.723033 5.635117 5.956179 5.402027 48 H 2.662833 3.187474 3.923729 4.232046 3.844451 31 32 33 34 35 31 C 0.000000 32 H 6.461398 0.000000 33 H 3.094385 4.161930 0.000000 34 H 4.431121 5.027104 4.973605 0.000000 35 H 2.829545 7.117576 4.765976 3.474297 0.000000 36 H 7.850981 8.752857 8.539065 5.212961 5.205184 37 H 9.142015 8.404818 9.278372 5.630764 6.814910 38 H 11.035619 9.150798 10.906239 7.019731 8.938904 39 H 9.428992 7.387168 9.488328 5.010014 8.078556 40 H 7.113626 6.460464 7.566504 2.739803 5.624302 41 H 3.368901 5.262060 4.237046 3.170741 4.520414 42 H 3.389606 7.959834 4.838299 6.929723 6.060564 43 H 2.135761 7.983215 4.096215 6.552580 4.572748 44 H 2.806688 5.154058 2.676423 3.641914 2.556706 45 H 4.104505 4.599344 3.786183 2.555167 3.024888 46 H 4.246019 7.406213 6.245685 2.639173 3.062187 47 H 4.424281 8.587439 6.821971 3.870536 2.512196 48 H 3.062407 7.870332 5.725505 3.736733 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305414 0.000000 38 H 4.707900 2.456625 0.000000 39 H 6.301684 4.959123 4.305557 0.000000 40 H 4.763518 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801427 10.082435 7.315655 5.415764 42 H 11.087559 12.242251 13.914596 11.558300 9.475460 43 H 9.723634 11.167259 13.133740 11.531777 9.223258 44 H 6.023667 7.103590 9.054936 8.290254 6.096514 45 H 4.826179 5.525991 7.338630 6.660579 4.587181 46 H 5.803036 6.868179 8.444829 6.372288 4.036959 47 H 5.371086 6.958199 8.858603 7.544203 5.157723 48 H 6.700421 8.105695 9.917318 8.081536 5.697123 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477846 5.986480 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490507 6.393068 6.056206 4.762104 4.404145 47 H 4.891493 6.870118 5.981904 4.903615 4.822735 48 H 3.550660 5.128921 4.541798 4.411932 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724276 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9563856006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000027 -0.000004 0.000009 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2267 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3045 2474. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 0.000000610 0.000000225 2 9 0.000000287 0.000001094 0.000000670 3 9 -0.000000375 0.000000473 -0.000000044 4 8 -0.000000135 -0.000000012 -0.000000171 5 7 0.000000627 -0.000000067 0.000000231 6 7 0.000000817 -0.000000617 0.000000490 7 7 0.000000755 -0.000000548 0.000000489 8 7 -0.000000184 0.000000022 -0.000000105 9 7 -0.000000456 -0.000002055 -0.000001145 10 6 0.000000865 -0.000000714 0.000000227 11 6 0.000000968 0.000000143 0.000000534 12 6 0.000000398 0.000000079 0.000000378 13 6 0.000000088 0.000000275 0.000000199 14 6 -0.000000147 0.000000621 0.000000147 15 6 -0.000000554 0.000000791 -0.000000080 16 6 -0.000000128 0.000000491 -0.000000029 17 6 -0.000000022 0.000000198 -0.000000002 18 6 -0.000000192 -0.000000163 0.000000023 19 6 -0.000000309 -0.000001804 -0.000000888 20 6 -0.000000212 -0.000000525 -0.000000307 21 6 -0.000000080 -0.000000706 -0.000000446 22 6 -0.000000166 -0.000001077 -0.000000545 23 6 -0.000000414 -0.000001277 -0.000000777 24 6 -0.000000460 -0.000001146 -0.000000855 25 6 -0.000000425 -0.000000750 -0.000000532 26 6 0.000000003 0.000000568 0.000000270 27 6 -0.000000113 0.000000405 0.000000001 28 6 -0.000000198 0.000000626 0.000000113 29 6 -0.000000042 0.000000980 0.000000383 30 6 0.000000172 0.000001129 0.000000481 31 6 0.000000130 0.000000938 0.000000450 32 1 0.000000911 -0.000001077 0.000000224 33 1 0.000000870 0.000000192 0.000000749 34 1 -0.000000186 -0.000000111 -0.000000130 35 1 -0.000000022 0.000000908 0.000000347 36 1 0.000000017 0.000000151 0.000000045 37 1 0.000000081 -0.000000536 -0.000000176 38 1 -0.000000028 -0.000001244 -0.000000521 39 1 -0.000000590 -0.000001339 -0.000000925 40 1 -0.000000499 -0.000000626 -0.000000596 41 1 -0.000000270 0.000000126 -0.000000134 42 1 -0.000000067 0.000001125 0.000000420 43 1 0.000000241 0.000001410 0.000000741 44 1 0.000000592 0.000000454 0.000000571 45 1 0.000000478 0.000000040 0.000000400 46 1 -0.000000712 0.000000541 -0.000000284 47 1 -0.000000713 0.000001002 -0.000000094 48 1 -0.000000597 0.000001001 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000040 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 2.05D-11 DEPred=-9.98D-12 R=-2.05D+00 Trust test=-2.05D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.88868297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 -0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91704 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15630 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07520 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 -0.00000 0.00000 -0.00000 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D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.284389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976749 6.695596 2 9 0 -1.994332 10.815294 2.800161 3 9 0 2.387443 9.359513 -0.035669 4 8 0 1.081010 8.426307 4.480075 5 7 0 1.111713 11.204396 5.090344 6 7 0 2.122926 10.931874 5.939913 7 7 0 2.690419 12.624101 4.552357 8 7 0 -0.489787 7.380844 6.490489 9 7 0 3.765615 4.212178 11.970149 10 6 0 3.042692 11.808007 5.577964 11 6 0 1.467047 12.210289 4.272055 12 6 0 -0.110325 10.433970 5.116350 13 6 0 -0.055210 9.193688 4.184461 14 6 0 -1.352945 8.342987 4.379183 15 6 0 -1.366342 7.119114 3.456256 16 6 0 -1.476123 7.894294 5.808607 17 6 0 -2.183971 7.277374 8.050631 18 6 0 -0.864728 7.031732 7.769225 19 6 0 2.980438 4.692230 11.259922 20 6 0 0.122833 6.437033 8.679356 21 6 0 -0.115399 6.360117 10.059241 22 6 0 0.815464 5.786441 10.908638 23 6 0 2.015153 5.281922 10.387160 24 6 0 2.268641 5.359935 9.011452 25 6 0 1.327986 5.932977 8.170791 26 6 0 0.069230 9.646552 2.735067 27 6 0 1.185632 9.289131 1.978595 28 6 0 1.300309 9.719496 0.666069 29 6 0 0.336655 10.505366 0.054537 30 6 0 -0.781837 10.868904 0.796900 31 6 0 -0.894624 10.438573 2.108514 32 1 0 4.000345 11.863035 6.078356 33 1 0 0.811820 12.606961 3.509009 34 1 0 0.897436 7.979327 5.329611 35 1 0 -2.211481 8.977546 4.142625 36 1 0 -2.733962 7.070050 8.957437 37 1 0 -1.029274 6.766775 10.479637 38 1 0 0.623741 5.733916 11.974883 39 1 0 3.196986 4.969266 8.608647 40 1 0 1.518804 5.987052 7.104851 41 1 0 1.958426 8.674992 2.423764 42 1 0 0.460294 10.822977 -0.974643 43 1 0 -1.568515 11.481842 0.371006 44 1 0 -0.941638 11.084342 4.839500 45 1 0 -0.251106 10.109699 6.148899 46 1 0 -0.485581 6.498864 3.638246 47 1 0 -2.260916 6.517497 3.635826 48 1 0 -1.365827 7.427482 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916602 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441511 3.878641 5.595274 2.844494 0.000000 6 N 5.931754 5.179135 6.184648 3.081328 1.348549 7 N 7.626890 5.318728 5.639088 4.496321 2.190275 8 N 2.553697 5.260953 7.401644 2.757202 4.375472 9 N 9.342769 12.683328 13.135223 9.003732 10.161988 10 C 7.212072 5.837232 6.159330 4.060721 2.081057 11 C 6.590524 4.011687 5.246955 3.809307 1.344501 12 C 4.083902 3.009920 5.825513 2.419678 1.444857 13 C 4.031215 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712542 3.806124 5.594983 2.957446 5.049805 16 C 1.734592 4.225107 7.157484 2.930352 4.262578 17 C 1.713029 6.334057 9.519526 4.972828 5.919994 18 C 2.540625 6.346885 8.769923 4.068076 5.337963 19 C 8.183117 11.567533 12.236240 7.969786 9.163194 20 C 3.979654 7.629973 9.466837 4.744394 6.048689 21 C 4.695208 8.721998 10.824408 6.068577 7.047182 22 C 6.069209 9.946443 11.619631 6.954555 7.955787 23 C 6.759192 10.210619 11.198246 6.756732 7.996759 24 C 6.292588 9.301291 9.892479 5.598793 7.132411 25 C 4.977814 7.982386 8.955981 4.460838 6.109319 26 C 5.260945 2.372442 3.624015 2.357488 3.010146 27 C 6.418413 3.621645 2.346607 2.648172 3.654680 28 C 7.588211 4.075509 1.343088 4.033246 4.670622 29 C 7.835508 3.614970 2.350925 4.945901 5.142831 30 C 6.922658 2.342237 3.607737 4.796067 4.704440 31 C 5.602345 1.352646 4.066185 3.684650 3.674668 32 H 7.999579 6.912343 6.800763 4.784153 3.123166 33 H 6.771542 3.403972 5.058977 4.300384 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241023 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244720 10.599358 6.036573 6.843715 37 H 4.419061 8.734770 11.356404 6.572830 7.302108 38 H 6.765844 10.809729 12.669213 7.976854 8.806880 39 H 7.118189 9.739833 9.729020 5.785637 7.456786 40 H 4.922031 7.361006 7.944499 3.609858 5.607552 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869204 4.502709 2.595631 5.990264 6.111784 43 H 7.364434 2.554682 4.507690 5.765478 5.434405 44 H 4.146588 2.310726 6.150210 3.359381 2.072097 45 H 3.494403 3.840671 6.765619 2.719065 2.043569 46 H 4.204351 4.648686 5.471310 2.622578 5.177061 47 H 3.462172 4.386395 6.569945 3.940150 5.954601 48 H 4.608859 3.467873 4.877594 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442884 6.431315 0.000000 9 N 9.176955 11.266771 7.627291 0.000000 10 C 1.320828 1.357194 5.736801 9.953857 0.000000 11 C 2.201424 1.321532 5.663408 11.336395 2.085638 12 C 2.431784 3.599852 3.369545 10.035346 3.470243 13 C 3.293505 4.409259 2.965303 10.001554 4.286434 14 C 4.606505 5.891241 2.475555 10.044203 5.724078 15 C 5.734167 6.925578 3.169135 10.357298 6.776942 16 C 4.711400 6.427232 1.304398 8.888104 5.982478 17 C 6.029914 8.036485 2.305430 7.756006 7.345661 18 C 5.242477 7.366268 1.377543 6.858405 6.548463 19 C 8.244452 10.391830 6.482176 1.162487 9.106196 20 C 5.631032 7.867937 2.461142 5.389728 6.855040 21 C 6.548277 8.799767 3.730689 4.829853 7.728835 22 C 7.271395 9.522152 4.875023 3.508347 8.344813 23 C 7.191077 9.402580 5.085690 2.591201 8.171536 24 C 6.364125 8.534022 4.248324 3.508869 7.346130 25 C 5.531521 7.727900 2.867757 4.830973 6.646725 26 C 4.017555 4.363367 4.421440 11.335008 4.647088 27 C 4.389665 4.473328 5.177429 11.500561 4.769577 28 C 5.473572 5.047016 6.526685 12.813685 5.614668 29 C 6.165251 5.500875 7.201883 13.904812 6.287110 30 C 5.906961 5.407470 6.683474 13.777983 6.194151 31 C 4.901894 4.858130 5.358666 12.559365 5.423549 32 H 2.100222 2.150303 6.357766 9.659396 1.081906 33 H 3.230202 2.148954 6.155949 12.279583 3.145742 34 H 3.254509 5.039131 1.905310 8.155649 4.395748 35 H 5.082984 6.123223 3.320565 10.940957 6.138244 36 H 6.899891 8.926149 3.349440 7.712870 8.199928 37 H 6.920514 9.125626 4.072030 5.633698 8.125351 38 H 8.104764 10.336329 5.833600 3.491000 9.146938 39 H 6.620306 8.677938 4.888210 3.492308 7.481793 40 H 5.115986 7.206825 2.520821 5.645304 6.207829 41 H 4.181373 4.545567 4.920043 10.691871 4.576067 42 H 7.112474 6.226173 8.275212 14.906222 7.111661 43 H 6.703874 6.076757 7.445127 14.691531 6.962904 44 H 3.259709 3.955394 4.079931 10.964991 4.116297 45 H 2.521046 4.186136 2.760490 9.208787 3.749576 46 H 5.635029 6.959964 2.985497 9.629237 6.663198 47 H 6.634275 7.914945 3.468626 10.540139 7.738841 48 H 6.076768 6.932286 4.175759 11.318394 6.976618 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380063 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883340 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965566 2.518981 1.503247 2.479215 17 C 7.207026 4.782689 4.811564 3.912246 4.669244 18 C 6.669695 4.379737 4.263790 3.667442 4.342920 19 C 10.375059 8.959011 8.918544 8.913518 9.256428 20 C 7.386589 5.359560 5.275881 4.929713 5.473905 21 C 8.379748 6.405348 6.522713 6.142179 6.763161 22 C 9.259300 7.483797 7.588278 7.339735 7.878724 23 C 9.257278 7.670900 7.619828 7.537240 7.927623 24 C 8.368500 6.824744 6.587699 6.593360 6.867897 25 C 7.390814 5.626481 5.332569 5.231810 5.558162 26 C 3.299844 2.514513 1.523586 2.534754 2.994816 27 C 3.724556 3.582690 2.532715 3.619721 3.661287 28 C 4.385771 4.722856 3.806966 4.766733 4.653833 29 C 4.687431 5.082012 4.350900 5.121835 5.092994 30 C 4.351264 4.392920 3.848365 4.420314 4.634086 31 C 3.660243 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211505 6.628397 7.627682 33 H 1.081162 2.855834 3.585863 4.860543 5.904544 34 H 4.398173 2.662018 1.921868 2.469772 3.061717 35 H 4.898872 2.735720 2.167480 1.093485 2.153864 36 H 8.125475 5.740504 5.870847 4.948534 5.668844 37 H 8.625401 6.561832 6.816740 6.309101 7.040287 38 H 10.098917 8.346786 8.551121 8.270985 8.856986 39 H 8.615750 7.279934 6.927910 7.069104 7.210613 40 H 6.837843 5.136466 4.613969 4.607238 4.787262 41 H 4.019447 3.824102 2.724671 3.859931 3.813250 42 H 5.519604 6.130019 5.434766 6.172652 6.057068 43 H 4.996345 5.073721 4.697679 5.095524 5.347247 44 H 2.718734 1.091196 2.188470 2.809999 4.220992 45 H 3.299556 1.091388 2.176343 2.732621 4.175845 46 H 6.069172 4.220269 2.783100 2.168432 1.092506 47 H 6.834499 4.706990 3.511145 2.170116 1.092910 48 H 5.863055 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715870 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541160 4.942217 3.762451 2.451143 2.423824 25 C 4.158089 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240604 5.749114 10.280739 6.755624 27 C 4.868213 7.229869 6.544556 10.511701 7.359633 28 C 6.122551 8.522671 7.897233 11.845927 8.739210 29 C 6.573673 8.983930 8.545517 12.897395 9.538582 30 C 5.869203 8.214724 7.958900 12.719310 9.088070 31 C 4.527934 6.853054 6.606898 11.479757 7.760380 32 H 6.768706 7.947574 7.061832 8.905576 7.158339 33 H 5.721194 7.616140 7.214113 11.288159 8.079307 34 H 2.422901 4.170342 3.155134 7.093130 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603774 2.939271 37 H 4.825920 2.737537 2.728298 4.581525 2.162659 38 H 6.862917 5.066090 4.646227 2.674004 3.406726 39 H 6.183362 5.881619 4.632053 2.674491 3.407309 40 H 3.779869 4.033606 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264540 9.746004 6.892771 42 H 7.638022 10.050821 9.622081 13.914804 10.608962 43 H 6.515101 8.776844 8.662127 13.614710 9.866075 44 H 3.376574 5.133007 5.001285 9.872365 6.121689 45 H 2.554308 3.921048 3.532120 8.118769 4.475659 46 H 2.763849 4.791633 4.182426 8.565463 5.078068 47 H 2.689321 4.480384 4.393036 9.430283 5.579062 48 H 3.434345 5.703687 5.399192 10.233744 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029836 9.069983 9.021704 7.912364 6.702403 27 C 8.693023 9.599559 9.351459 8.128503 7.044666 28 C 10.075780 10.982451 10.709934 9.465140 8.405912 29 C 10.838891 11.845211 11.698924 10.508775 9.368194 30 C 10.322997 11.429351 11.445987 10.350508 9.120801 31 C 8.969674 10.099947 10.178105 9.135062 7.873474 32 H 7.941594 8.390477 8.112819 7.341128 6.832670 33 H 9.098810 10.063500 10.119939 9.215128 8.157248 34 H 5.100694 5.995082 5.839870 4.722009 3.527779 35 H 6.800797 8.069975 8.397398 7.540828 6.166308 36 H 2.928284 4.248913 5.272153 5.287102 4.290824 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243780 9.035662 8.656317 7.381292 6.398783 42 H 11.916172 12.911438 12.736226 11.525495 10.406919 43 H 11.054661 12.213217 12.312800 11.263163 10.000814 44 H 7.088489 8.245581 8.554953 7.776883 6.541044 45 H 5.419277 6.517918 6.812211 6.091272 4.901692 46 H 6.433153 7.420166 7.299483 6.144448 4.914592 47 H 6.774089 7.930471 8.086528 7.124198 5.812727 48 H 7.825951 8.928225 8.927635 7.816054 6.534586 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616409 5.599610 6.416994 7.179993 7.193841 33 H 3.148721 3.672860 4.081469 4.071347 3.593901 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039861 4.996959 5.053681 4.100609 36 H 7.294802 8.306129 9.593837 10.024556 9.210671 37 H 8.335358 9.139792 10.509598 11.159101 10.518750 38 H 10.049398 10.624549 12.009658 12.843045 12.381077 39 H 8.133806 8.164825 9.447044 10.583133 10.566937 40 H 5.881175 6.106819 7.445590 8.456924 8.301547 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930178 4.986494 4.051490 45 H 3.459967 4.486533 5.711442 6.135411 5.431571 46 H 3.321368 3.651436 4.732411 5.437932 5.220945 47 H 4.003990 4.723035 5.635120 5.956182 5.402029 48 H 2.662834 3.187476 3.923731 4.232049 3.844454 31 32 33 34 35 31 C 0.000000 32 H 6.461382 0.000000 33 H 3.094389 4.161930 0.000000 34 H 4.431121 5.027113 4.973623 0.000000 35 H 2.829544 7.117576 4.765970 3.474297 0.000000 36 H 7.850978 8.752869 8.539047 5.212960 5.205185 37 H 9.141987 8.404773 9.278311 5.630742 6.814899 38 H 11.035600 9.150770 10.906197 7.019716 8.938898 39 H 9.429015 7.387274 9.488399 5.010037 8.078563 40 H 7.113653 6.460567 7.566578 2.739842 5.624310 41 H 3.368901 5.262043 4.237079 3.170741 4.520414 42 H 3.389606 7.959804 4.838317 6.929723 6.060563 43 H 2.135761 7.983193 4.096212 6.552580 4.572747 44 H 2.806690 5.154059 2.676413 3.641912 2.556702 45 H 4.104508 4.599348 3.786178 2.555165 3.024893 46 H 4.246022 7.406214 6.245702 2.639170 3.062187 47 H 4.424282 8.587440 6.821976 3.870535 2.512196 48 H 3.062409 7.870325 5.725517 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305435 0.000000 38 H 4.707908 2.456627 0.000000 39 H 6.301673 4.959124 4.305557 0.000000 40 H 4.763505 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801405 10.082420 7.315683 5.415798 42 H 11.087559 12.242227 13.914578 11.558325 9.475487 43 H 9.723631 11.167232 13.133721 11.531799 9.223283 44 H 6.023652 7.103535 9.054897 8.290286 6.096553 45 H 4.826172 5.525937 7.338591 6.660612 4.587226 46 H 5.803039 6.868188 8.444835 6.372272 4.036937 47 H 5.371093 6.958221 8.858619 7.544181 5.157693 48 H 6.700425 8.105700 9.917321 8.081526 5.697111 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986483 4.529727 0.000000 45 H 4.562570 7.194422 6.082960 1.772368 0.000000 46 H 3.490512 6.393073 6.056210 4.762101 4.404144 47 H 4.891496 6.870121 5.981905 4.903611 4.822737 48 H 3.550661 5.128924 4.541801 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561699675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000027 0.000006 -0.000011 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3278 3016. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3634 724. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 0.000000637 0.000000276 2 9 0.000000354 0.000001073 0.000000642 3 9 -0.000000321 0.000000451 -0.000000077 4 8 -0.000000103 -0.000000023 -0.000000021 5 7 0.000000600 -0.000000258 0.000000613 6 7 0.000000546 -0.000000488 0.000000019 7 7 0.000001229 -0.000000394 0.000000592 8 7 -0.000000174 0.000000033 -0.000000168 9 7 -0.000000468 -0.000002055 -0.000001152 10 6 0.000000863 -0.000000640 0.000000325 11 6 0.000000740 -0.000000274 0.000000542 12 6 0.000000517 0.000000292 0.000000399 13 6 -0.000000014 0.000000378 0.000000131 14 6 -0.000000168 0.000000636 0.000000133 15 6 -0.000000591 0.000000826 -0.000000073 16 6 -0.000000133 0.000000325 0.000000184 17 6 -0.000000117 0.000000175 0.000000052 18 6 -0.000000127 -0.000000041 -0.000000302 19 6 -0.000000367 -0.000001732 -0.000000942 20 6 -0.000000187 -0.000000543 -0.000000387 21 6 -0.000000103 -0.000000723 -0.000000269 22 6 -0.000000187 -0.000001123 -0.000000518 23 6 -0.000000305 -0.000001344 -0.000000784 24 6 -0.000000427 -0.000001135 -0.000000753 25 6 -0.000000379 -0.000000729 -0.000000616 26 6 0.000000006 0.000000561 0.000000193 27 6 -0.000000194 0.000000409 0.000000095 28 6 -0.000000182 0.000000621 0.000000115 29 6 -0.000000041 0.000000972 0.000000338 30 6 0.000000094 0.000001134 0.000000595 31 6 0.000000160 0.000000914 0.000000490 32 1 0.000000931 -0.000001054 0.000000230 33 1 0.000000823 0.000000267 0.000000618 34 1 -0.000000120 -0.000000141 -0.000000175 35 1 -0.000000013 0.000000891 0.000000340 36 1 -0.000000044 0.000000171 0.000000053 37 1 0.000000051 -0.000000583 -0.000000177 38 1 -0.000000064 -0.000001272 -0.000000536 39 1 -0.000000587 -0.000001288 -0.000000939 40 1 -0.000000471 -0.000000583 -0.000000559 41 1 -0.000000278 0.000000130 -0.000000142 42 1 -0.000000068 0.000001137 0.000000389 43 1 0.000000242 0.000001417 0.000000722 44 1 0.000000599 0.000000432 0.000000620 45 1 0.000000486 0.000000016 0.000000292 46 1 -0.000000707 0.000000541 -0.000000278 47 1 -0.000000697 0.000001002 -0.000000099 48 1 -0.000000598 0.000000984 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000045 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= -5.50D-11 DEPred=-1.28D-11 R= 4.28D+00 Trust test= 4.28D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-3.88021582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 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 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.737220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976749 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387430 9.359497 -0.035676 4 8 0 1.081005 8.426309 4.480075 5 7 0 1.111723 11.204390 5.090345 6 7 0 2.122922 10.931870 5.939929 7 7 0 2.690452 12.624069 4.552355 8 7 0 -0.489790 7.380852 6.490492 9 7 0 3.765626 4.212196 11.970148 10 6 0 3.042703 11.807987 5.577979 11 6 0 1.467079 12.210266 4.272044 12 6 0 -0.110324 10.433977 5.116347 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352950 8.342995 4.379186 15 6 0 -1.366354 7.119122 3.456260 16 6 0 -1.476127 7.894301 5.808610 17 6 0 -2.183975 7.277371 8.050631 18 6 0 -0.864730 7.031734 7.769226 19 6 0 2.980446 4.692244 11.259921 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115422 6.360070 10.059235 22 6 0 0.815444 5.786397 10.908631 23 6 0 2.015159 5.281932 10.387159 24 6 0 2.268668 5.359995 9.011458 25 6 0 1.328010 5.933032 8.170798 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300299 9.719486 0.666063 29 6 0 0.336647 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438575 2.108513 32 1 0 4.000350 11.863012 6.078383 33 1 0 0.811866 12.606933 3.508983 34 1 0 0.897431 7.979331 5.329612 35 1 0 -2.211485 8.977557 4.142631 36 1 0 -2.733966 7.070046 8.957437 37 1 0 -1.029317 6.766683 10.479628 38 1 0 0.623703 5.733832 11.974871 39 1 0 3.197032 4.969367 8.608658 40 1 0 1.518846 5.987144 7.104864 41 1 0 1.958416 8.674984 2.423760 42 1 0 0.460285 10.822967 -0.974649 43 1 0 -1.568519 11.481843 0.371003 44 1 0 -0.941629 11.084355 4.839493 45 1 0 -0.251110 10.109709 6.148896 46 1 0 -0.485594 6.498870 3.638246 47 1 0 -2.260929 6.517507 3.635833 48 1 0 -1.365843 7.427490 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916609 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441519 3.878648 5.595279 2.844487 0.000000 6 N 5.931751 5.179143 6.184673 3.081331 1.348549 7 N 7.626899 5.318743 5.639085 4.496302 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375466 9 N 9.342771 12.683327 13.135217 9.003729 10.161971 10 C 7.212072 5.837245 6.159352 4.060714 2.081057 11 C 6.590539 4.011700 5.246940 3.809286 1.344500 12 C 4.083913 3.009919 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712535 3.806122 5.594979 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334063 9.519525 4.972829 5.920000 18 C 2.540625 6.346889 8.769921 4.068076 5.337962 19 C 8.183119 11.567532 12.236234 7.969783 9.163178 20 C 3.979654 7.629976 9.466835 4.744393 6.048684 21 C 4.695207 8.722016 10.824420 6.068593 7.047212 22 C 6.069208 9.946458 11.619641 6.954567 7.955809 23 C 6.759193 10.210619 11.198242 6.756730 7.996746 24 C 6.292590 9.301278 9.892460 5.598774 7.132364 25 C 4.977817 7.982372 8.955961 4.460816 6.109270 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418413 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033247 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704448 31 C 5.602350 1.352646 4.066185 3.684650 3.674675 32 H 7.999574 6.912356 6.800796 4.784150 3.123167 33 H 6.771565 3.403987 5.058938 4.300357 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241015 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244726 10.599357 6.036575 6.843722 37 H 4.419059 8.734803 11.356428 6.572858 7.302169 38 H 6.765842 10.809752 12.669231 7.976874 8.806921 39 H 7.118192 9.739808 9.728988 5.785605 7.456712 40 H 4.922036 7.360978 7.944464 3.609813 5.607467 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990265 6.111792 43 H 7.364439 2.554682 4.507690 5.765478 5.434415 44 H 4.146609 2.310725 6.150207 3.359381 2.072098 45 H 3.494410 3.840665 6.765622 2.719068 2.043568 46 H 4.204345 4.648683 5.471303 2.622580 5.177058 47 H 3.462162 4.386394 6.569941 3.940152 5.954600 48 H 4.608854 3.467869 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442872 6.431302 0.000000 9 N 9.176929 11.266732 7.627291 0.000000 10 C 1.320828 1.357194 5.736786 9.953817 0.000000 11 C 2.201424 1.321532 5.663399 11.336368 2.085638 12 C 2.431783 3.599852 3.369546 10.035344 3.470243 13 C 3.293510 4.409253 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925572 3.169137 10.357303 6.776941 16 C 4.711393 6.427229 1.304398 8.888105 5.982471 17 C 6.029907 8.036489 2.305430 7.756008 7.345655 18 C 5.242466 7.366261 1.377543 6.858406 6.548450 19 C 8.244428 10.391794 6.482176 1.162487 9.106159 20 C 5.631017 7.867922 2.461142 5.389728 6.855020 21 C 6.548299 8.799792 3.730694 4.829853 7.728856 22 C 7.271409 9.522167 4.875026 3.508347 8.344824 23 C 7.191055 9.402550 5.085691 2.591201 8.171503 24 C 6.364065 8.533949 4.248321 3.508870 7.346054 25 C 5.531459 7.727830 2.867753 4.830974 6.646652 26 C 4.017570 4.363368 4.421439 11.335006 4.647099 27 C 4.389686 4.473324 5.177428 11.500557 4.769592 28 C 5.473595 5.047018 6.526683 12.813680 5.614689 29 C 6.165273 5.500886 7.201882 13.904808 6.287134 30 C 5.906979 5.407486 6.683473 13.777980 6.194172 31 C 4.901907 4.858142 5.358667 12.559363 5.423565 32 H 2.100222 2.150303 6.357747 9.659346 1.081906 33 H 3.230202 2.148954 6.155943 12.279561 3.145742 34 H 3.254505 5.039112 1.905309 8.155646 4.395735 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899884 8.926155 3.349440 7.712875 8.199923 37 H 6.920568 9.125690 4.072039 5.633696 8.125408 38 H 8.104799 10.336370 5.833605 3.491000 9.146974 39 H 6.620217 8.677827 4.888205 3.492309 7.481681 40 H 5.115886 7.206714 2.520812 5.645303 6.207715 41 H 4.181393 4.545555 4.920040 10.691866 4.576078 42 H 7.112497 6.226186 8.275211 14.906218 7.111687 43 H 6.703890 6.076777 7.445128 14.691529 6.962926 44 H 3.259706 3.955399 4.079938 10.964993 4.116298 45 H 2.521040 4.186136 2.760492 9.208789 3.749573 46 H 5.635032 6.959951 2.985501 9.629244 6.663195 47 H 6.634275 7.914941 3.468628 10.540144 7.738839 48 H 6.076776 6.932283 4.175762 11.318399 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521161 0.000000 13 C 3.380054 1.552338 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479215 17 C 7.207037 4.782700 4.811568 3.912245 4.669239 18 C 6.669694 4.379744 4.263792 3.667442 4.342919 19 C 10.375035 8.959010 8.918543 8.913519 9.256433 20 C 7.386582 5.359565 5.275882 4.929713 5.473906 21 C 8.379779 6.405380 6.522731 6.142184 6.763156 22 C 9.259321 7.483823 7.588292 7.339740 7.878721 23 C 9.257259 7.670900 7.619828 7.537241 7.927627 24 C 8.368442 6.824719 6.587683 6.593357 6.867907 25 C 7.390757 5.626454 5.332550 5.231805 5.558172 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582691 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351270 4.392920 3.848364 4.420314 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855835 3.585849 4.860541 5.904532 34 H 4.398154 2.662018 1.921868 2.469773 3.061720 35 H 4.898877 2.735720 2.167480 1.093485 2.153864 36 H 8.125488 5.740515 5.870851 4.948534 5.668838 37 H 8.625468 6.561889 6.816772 6.309111 7.040278 38 H 10.098961 8.346826 8.551143 8.270992 8.856980 39 H 8.615659 7.279890 6.927882 7.069098 7.210628 40 H 6.837748 5.136411 4.613932 4.607230 4.787282 41 H 4.019426 3.824103 2.724671 3.859930 3.813247 42 H 5.519603 6.130019 5.434766 6.172652 6.057064 43 H 4.996356 5.073721 4.697679 5.095525 5.347243 44 H 2.718741 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069158 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511144 2.170116 1.092910 48 H 5.863048 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280737 6.755624 27 C 4.868212 7.229869 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845922 8.739208 29 C 6.573673 8.983932 8.545518 12.897391 9.538582 30 C 5.869204 8.214727 7.958901 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479756 7.760382 32 H 6.768696 7.947562 7.061814 8.905529 7.158312 33 H 5.721198 7.616159 7.214118 11.288139 8.079305 34 H 2.422901 4.170343 3.155134 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862920 5.066086 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.745999 6.892769 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776848 8.662130 13.614708 9.866077 44 H 3.376585 5.133027 5.001299 9.872369 6.121700 45 H 2.554309 3.921059 3.532129 8.118772 4.475666 46 H 2.763849 4.791628 4.182425 8.565469 5.078070 47 H 2.689319 4.480375 4.393033 9.430288 5.579061 48 H 3.434345 5.703683 5.399192 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029852 9.069996 9.021702 7.912347 6.702385 27 C 8.693036 9.599570 9.351456 8.128485 7.044647 28 C 10.075794 10.982462 10.709931 9.465121 8.405893 29 C 10.838905 11.845223 11.698921 10.508758 9.368177 30 C 10.323013 11.429364 11.445986 10.350493 9.120785 31 C 8.969691 10.099960 10.178105 9.135047 7.873458 32 H 7.941608 8.390482 8.112777 7.341042 6.832589 33 H 9.098845 10.063525 10.119924 9.215076 8.157198 34 H 5.100707 5.995093 5.839868 4.721992 3.527758 35 H 6.800804 8.069979 8.397398 7.540823 6.166302 36 H 2.928276 4.248909 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243792 9.035672 8.656313 7.381272 6.398762 42 H 11.916186 12.911449 12.736223 11.525478 10.406902 43 H 11.054678 12.213231 12.312799 11.263148 10.000799 44 H 7.088526 8.245612 8.554959 7.776864 6.541023 45 H 5.419314 6.517948 6.812216 6.091251 4.901667 46 H 6.433148 7.420163 7.299488 6.144461 4.914606 47 H 6.774075 7.930460 8.086531 7.124215 5.812745 48 H 7.825948 8.928224 8.927640 7.816063 6.534595 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616424 5.599632 6.417024 7.180023 7.193866 33 H 3.148702 3.672826 4.081435 4.071325 3.593893 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024557 9.210674 37 H 8.335388 9.139819 10.509624 11.159129 10.518780 38 H 10.049419 10.624568 12.009677 12.843065 12.381099 39 H 8.133777 8.164794 9.447012 10.583103 10.566909 40 H 5.881140 6.106781 7.445555 8.456892 8.301516 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930175 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651430 4.732404 5.437925 5.220940 47 H 4.003988 4.723032 5.635117 5.956179 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461401 0.000000 33 H 3.094384 4.161930 0.000000 34 H 4.431121 5.027101 4.973602 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850982 8.752857 8.539070 5.212961 5.205184 37 H 9.142019 8.404825 9.278382 5.630768 6.814911 38 H 11.035622 9.150801 10.906245 7.019733 8.938905 39 H 9.428988 7.387148 9.488315 5.010009 8.078555 40 H 7.113622 6.460445 7.566491 2.739796 5.624301 41 H 3.368901 5.262062 4.237040 3.170741 4.520414 42 H 3.389606 7.959838 4.838295 6.929723 6.060564 43 H 2.135761 7.983219 4.096215 6.552580 4.572749 44 H 2.806687 5.154058 2.676424 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024886 46 H 4.246018 7.406212 6.245682 2.639174 3.062187 47 H 4.424281 8.587438 6.821970 3.870537 2.512197 48 H 3.062406 7.870333 5.725503 3.736734 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305412 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305557 0.000000 40 H 4.763519 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801430 10.082437 7.315650 5.415758 42 H 11.087560 12.242255 13.914598 11.558295 9.475455 43 H 9.723635 11.167263 13.133743 11.531773 9.223254 44 H 6.023672 7.103598 9.054942 8.290248 6.096508 45 H 4.826182 5.526000 7.338636 6.660573 4.587173 46 H 5.803035 6.868178 8.444828 6.372292 4.036964 47 H 5.371083 6.958196 8.858601 7.544208 5.157728 48 H 6.700419 8.105695 9.917318 8.081539 5.697126 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762104 4.404145 47 H 4.891492 6.870118 5.981904 4.903616 4.822735 48 H 3.550660 5.128920 4.541797 4.411932 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564340407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000029 -0.000007 0.000013 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3162 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1349 734. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000099 0.000000647 0.000000190 2 9 0.000000293 0.000001093 0.000000655 3 9 -0.000000364 0.000000474 -0.000000057 4 8 -0.000000186 0.000000007 -0.000000163 5 7 0.000000842 -0.000000017 0.000000249 6 7 0.000000676 -0.000000556 0.000000389 7 7 0.000000762 -0.000000410 0.000000339 8 7 -0.000000317 0.000000049 -0.000000056 9 7 -0.000000441 -0.000002065 -0.000001131 10 6 0.000000848 -0.000000909 0.000000396 11 6 0.000000780 0.000000026 0.000000593 12 6 0.000000463 0.000000105 0.000000404 13 6 0.000000105 0.000000299 0.000000164 14 6 -0.000000155 0.000000642 0.000000137 15 6 -0.000000540 0.000000771 -0.000000092 16 6 0.000000046 0.000000417 0.000000030 17 6 0.000000016 0.000000182 0.000000046 18 6 -0.000000106 -0.000000156 -0.000000130 19 6 -0.000000383 -0.000001762 -0.000000953 20 6 -0.000000233 -0.000000517 -0.000000308 21 6 -0.000000062 -0.000000715 -0.000000426 22 6 -0.000000107 -0.000001103 -0.000000565 23 6 -0.000000397 -0.000001284 -0.000000760 24 6 -0.000000484 -0.000001142 -0.000000808 25 6 -0.000000398 -0.000000769 -0.000000522 26 6 0.000000019 0.000000564 0.000000250 27 6 -0.000000176 0.000000426 0.000000046 28 6 -0.000000164 0.000000588 0.000000150 29 6 -0.000000054 0.000000999 0.000000352 30 6 0.000000129 0.000001141 0.000000504 31 6 0.000000187 0.000000896 0.000000494 32 1 0.000000958 -0.000001051 0.000000233 33 1 0.000000899 0.000000200 0.000000752 34 1 -0.000000186 -0.000000101 -0.000000145 35 1 -0.000000027 0.000000898 0.000000349 36 1 0.000000001 0.000000147 0.000000074 37 1 0.000000059 -0.000000533 -0.000000178 38 1 -0.000000038 -0.000001249 -0.000000536 39 1 -0.000000599 -0.000001323 -0.000000925 40 1 -0.000000504 -0.000000614 -0.000000589 41 1 -0.000000269 0.000000133 -0.000000149 42 1 -0.000000064 0.000001128 0.000000406 43 1 0.000000239 0.000001413 0.000000734 44 1 0.000000604 0.000000443 0.000000570 45 1 0.000000474 0.000000047 0.000000377 46 1 -0.000000726 0.000000546 -0.000000288 47 1 -0.000000722 0.000000996 -0.000000093 48 1 -0.000000599 0.000000998 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000037 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 2.36D-11 DEPred=-1.74D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.10325116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 -0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84073 R25 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01503 D103 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D104 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D105 -0.01167 -0.00000 0.00000 0.00000 0.00000 -0.01167 D106 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D107 -3.13850 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D110 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D112 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D115 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00079 D121 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D122 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D123 -0.00396 0.00000 0.00000 -0.00000 -0.00000 -0.00396 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000021 0.000004 NO Predicted change in Energy=-8.085341D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976751 6.695597 2 9 0 -1.994332 10.815296 2.800160 3 9 0 2.387439 9.359508 -0.035672 4 8 0 1.081009 8.426308 4.480075 5 7 0 1.111717 11.204395 5.090344 6 7 0 2.122925 10.931874 5.939917 7 7 0 2.690428 12.624093 4.552355 8 7 0 -0.489787 7.380847 6.490490 9 7 0 3.765617 4.212180 11.970149 10 6 0 3.042696 11.808003 5.577967 11 6 0 1.467056 12.210284 4.272051 12 6 0 -0.110324 10.433973 5.116349 13 6 0 -0.055211 9.193690 4.184461 14 6 0 -1.352946 8.342990 4.379184 15 6 0 -1.366345 7.119116 3.456258 16 6 0 -1.476123 7.894297 5.808608 17 6 0 -2.183972 7.277374 8.050632 18 6 0 -0.864728 7.031733 7.769226 19 6 0 2.980439 4.692232 11.259922 20 6 0 0.122833 6.437033 8.679356 21 6 0 -0.115407 6.360100 10.059240 22 6 0 0.815456 5.786424 10.908636 23 6 0 2.015154 5.281923 10.387160 24 6 0 2.268650 5.359954 9.011455 25 6 0 1.327994 5.932995 8.170794 26 6 0 0.069229 9.646552 2.735066 27 6 0 1.185629 9.289129 1.978594 28 6 0 1.300305 9.719493 0.666067 29 6 0 0.336652 10.505362 0.054535 30 6 0 -0.781839 10.868903 0.796898 31 6 0 -0.894625 10.438573 2.108514 32 1 0 4.000347 11.863030 6.078362 33 1 0 0.811833 12.606954 3.509001 34 1 0 0.897435 7.979329 5.329611 35 1 0 -2.211482 8.977549 4.142627 36 1 0 -2.733962 7.070050 8.957438 37 1 0 -1.029288 6.766743 10.479634 38 1 0 0.623727 5.733885 11.974879 39 1 0 3.197001 4.969298 8.608652 40 1 0 1.518819 5.987083 7.104856 41 1 0 1.958423 8.674990 2.423763 42 1 0 0.460290 10.822973 -0.974645 43 1 0 -1.568517 11.481841 0.371004 44 1 0 -0.941635 11.084347 4.839497 45 1 0 -0.251106 10.109703 6.148898 46 1 0 -0.485584 6.498866 3.638247 47 1 0 -2.260920 6.517500 3.635829 48 1 0 -1.365832 7.427484 2.407925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916604 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634305 4.241120 4.792660 0.000000 5 N 5.441513 3.878643 5.595276 2.844492 0.000000 6 N 5.931753 5.179137 6.184655 3.081329 1.348549 7 N 7.626892 5.318732 5.639087 4.496315 2.190275 8 N 2.553697 5.260953 7.401643 2.757202 4.375471 9 N 9.342770 12.683329 13.135223 9.003732 10.161987 10 C 7.212072 5.837236 6.159337 4.060719 2.081057 11 C 6.590528 4.011691 5.246952 3.809301 1.344500 12 C 4.083905 3.009920 5.825514 2.419677 1.444856 13 C 4.031216 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712540 3.806123 5.594982 2.957447 5.049804 16 C 1.734592 4.225108 7.157483 2.930352 4.262578 17 C 1.713029 6.334059 9.519526 4.972828 5.919996 18 C 2.540625 6.346886 8.769923 4.068076 5.337963 19 C 8.183118 11.567534 12.236240 7.969786 9.163192 20 C 3.979654 7.629974 9.466837 4.744394 6.048689 21 C 4.695208 8.722004 10.824413 6.068583 7.047194 22 C 6.069209 9.946449 11.619636 6.954560 7.955797 23 C 6.759192 10.210620 11.198246 6.756733 7.996758 24 C 6.292589 9.301287 9.892474 5.598787 7.132398 25 C 4.977815 7.982382 8.955975 4.460832 6.109305 26 C 5.260945 2.372442 3.624015 2.357488 3.010147 27 C 6.418413 3.621645 2.346607 2.648172 3.654681 28 C 7.588211 4.075509 1.343088 4.033247 4.670624 29 C 7.835508 3.614969 2.350925 4.945901 5.142834 30 C 6.922658 2.342237 3.607737 4.796067 4.704443 31 C 5.602346 1.352646 4.066185 3.684650 3.674670 32 H 7.999577 6.912346 6.800773 4.784153 3.123166 33 H 6.771548 3.403976 5.058967 4.300377 2.134888 34 H 4.096396 4.775264 5.736834 0.977345 3.241021 35 H 2.843641 2.286194 6.225282 3.355329 4.111040 36 H 2.447688 7.244721 10.599358 6.036574 6.843718 37 H 4.419060 8.734781 11.356413 6.572840 7.302130 38 H 6.765843 10.809737 12.669220 7.976862 8.806897 39 H 7.118190 9.739825 9.729011 5.785627 7.456764 40 H 4.922033 7.360997 7.944488 3.609844 5.607525 41 H 6.555248 4.510749 2.588713 2.249471 3.771665 42 H 8.869204 4.502709 2.595631 5.990265 6.111786 43 H 7.364435 2.554682 4.507690 5.765478 5.434408 44 H 4.146594 2.310726 6.150209 3.359381 2.072097 45 H 3.494405 3.840669 6.765620 2.719066 2.043569 46 H 4.204349 4.648685 5.471308 2.622579 5.177060 47 H 3.462169 4.386394 6.569944 3.940151 5.954601 48 H 4.608857 3.467872 4.877594 3.358346 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442881 6.431312 0.000000 9 N 9.176951 11.266764 7.627291 0.000000 10 C 1.320828 1.357194 5.736797 9.953850 0.000000 11 C 2.201424 1.321532 5.663406 11.336390 2.085638 12 C 2.431784 3.599851 3.369546 10.035348 3.470243 13 C 3.293507 4.409257 2.965304 10.001554 4.286434 14 C 4.606505 5.891240 2.475556 10.044203 5.724077 15 C 5.734168 6.925576 3.169136 10.357299 6.776942 16 C 4.711398 6.427231 1.304398 8.888105 5.982476 17 C 6.029913 8.036487 2.305430 7.756006 7.345659 18 C 5.242475 7.366267 1.377543 6.858406 6.548460 19 C 8.244449 10.391823 6.482176 1.162487 9.106190 20 C 5.631029 7.867935 2.461142 5.389728 6.855036 21 C 6.548287 8.799778 3.730691 4.829853 7.728846 22 C 7.271403 9.522161 4.875024 3.508347 8.344821 23 C 7.191073 9.402574 5.085690 2.591201 8.171529 24 C 6.364109 8.534002 4.248323 3.508869 7.346109 25 C 5.531503 7.727879 2.867756 4.830974 6.646703 26 C 4.017560 4.363367 4.421440 11.335009 4.647091 27 C 4.389671 4.473327 5.177429 11.500562 4.769581 28 C 5.473579 5.047017 6.526684 12.813685 5.614674 29 C 6.165258 5.500879 7.201883 13.904812 6.287117 30 C 5.906967 5.407475 6.683474 13.777984 6.194158 31 C 4.901898 4.858134 5.358667 12.559366 5.423554 32 H 2.100222 2.150303 6.357761 9.659387 1.081906 33 H 3.230202 2.148954 6.155947 12.279580 3.145742 34 H 3.254508 5.039126 1.905310 8.155649 4.395744 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899890 8.926151 3.349440 7.712871 8.199927 37 H 6.920535 9.125650 4.072033 5.633697 8.125373 38 H 8.104780 10.336347 5.833602 3.491000 9.146955 39 H 6.620279 8.677905 4.888209 3.492308 7.481760 40 H 5.115954 7.206791 2.520818 5.645304 6.207793 41 H 4.181378 4.545564 4.920043 10.691871 4.576070 42 H 7.112481 6.226177 8.275212 14.906222 7.111669 43 H 6.703879 6.076763 7.445128 14.691532 6.962910 44 H 3.259708 3.955395 4.079933 10.964993 4.116297 45 H 2.521044 4.186136 2.760491 9.208790 3.749575 46 H 5.635030 6.959961 2.985498 9.629238 6.663197 47 H 6.634275 7.914944 3.468626 10.540139 7.738840 48 H 6.076771 6.932285 4.175760 11.318395 6.976620 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380060 1.552338 0.000000 14 C 4.787468 2.541600 1.563881 0.000000 15 C 5.883338 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965567 2.518982 1.503247 2.479215 17 C 7.207029 4.782692 4.811565 3.912246 4.669243 18 C 6.669695 4.379740 4.263791 3.667442 4.342919 19 C 10.375055 8.959013 8.918545 8.913519 9.256429 20 C 7.386589 5.359562 5.275882 4.929713 5.473905 21 C 8.379760 6.405360 6.522720 6.142180 6.763159 22 C 9.259310 7.483808 7.588284 7.339737 7.878722 23 C 9.257275 7.670901 7.619829 7.537241 7.927623 24 C 8.368484 6.824737 6.587695 6.593360 6.867900 25 C 7.390797 5.626473 5.332564 5.231808 5.558165 26 C 3.299843 2.514513 1.523586 2.534754 2.994816 27 C 3.724552 3.582690 2.532715 3.619721 3.661286 28 C 4.385769 4.722856 3.806966 4.766733 4.653832 29 C 4.687431 5.082012 4.350900 5.121834 5.092993 30 C 4.351266 4.392920 3.848365 4.420314 4.634085 31 C 3.660244 3.108411 2.562013 3.123696 3.613548 32 H 3.130640 4.457050 5.211506 6.628396 7.627682 33 H 1.081162 2.855834 3.585859 4.860543 5.904540 34 H 4.398168 2.662018 1.921868 2.469772 3.061718 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125479 5.740507 5.870849 4.948534 5.668842 37 H 8.625425 6.561852 6.816751 6.309104 7.040283 38 H 10.098935 8.346801 8.551129 8.270988 8.856983 39 H 8.615723 7.279921 6.927902 7.069102 7.210617 40 H 6.837813 5.136448 4.613957 4.607235 4.787268 41 H 4.019442 3.824102 2.724671 3.859931 3.813250 42 H 5.519604 6.130019 5.434766 6.172652 6.057067 43 H 4.996349 5.073721 4.697679 5.095524 5.347246 44 H 2.718736 1.091196 2.188471 2.810000 4.220993 45 H 3.299557 1.091388 2.176343 2.732620 4.175844 46 H 6.069168 4.220269 2.783100 2.168432 1.092506 47 H 6.834498 4.706990 3.511145 2.170116 1.092910 48 H 5.863053 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607091 5.695923 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719446 3.025699 2.501347 3.715870 1.402410 22 C 5.975345 4.403146 3.772229 2.451083 2.423368 23 C 6.322709 5.203253 4.267216 1.428715 2.798527 24 C 5.541159 4.942218 3.762451 2.451143 2.423824 25 C 4.158089 3.762406 2.485259 3.716555 1.401822 26 C 3.860722 6.240605 5.749114 10.280739 6.755625 27 C 4.868213 7.229869 6.544556 10.511701 7.359633 28 C 6.122551 8.522671 7.897233 11.845927 8.739210 29 C 6.573673 8.983931 8.545518 12.897395 9.538583 30 C 5.869203 8.214725 7.958900 12.719311 9.088071 31 C 4.527934 6.853055 6.606899 11.479758 7.760381 32 H 6.768703 7.947571 7.061828 8.905567 7.158333 33 H 5.721195 7.616145 7.214115 11.288156 8.079308 34 H 2.422901 4.170342 3.155134 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603775 2.939272 37 H 4.825922 2.737534 2.728299 4.581524 2.162659 38 H 6.862918 5.066088 4.646227 2.674004 3.406726 39 H 6.183361 5.881621 4.632053 2.674491 3.407309 40 H 3.779868 4.033608 2.685884 4.591029 2.151809 41 H 4.884954 7.125617 6.264539 9.746004 6.892771 42 H 7.638022 10.050822 9.622082 13.914804 10.608963 43 H 6.515102 8.776845 8.662128 13.614710 9.866076 44 H 3.376577 5.133013 5.001290 9.872368 6.121693 45 H 2.554308 3.921052 3.532123 8.118772 4.475662 46 H 2.763849 4.791631 4.182425 8.565464 5.078068 47 H 2.689320 4.480381 4.393035 9.430283 5.579060 48 H 3.434345 5.703685 5.399192 10.233745 6.521347 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029842 9.069988 9.021704 7.912359 6.702397 27 C 8.693028 9.599564 9.351459 8.128498 7.044661 28 C 10.075786 10.982456 10.709934 9.465135 8.405907 29 C 10.838896 11.845216 11.698924 10.508771 9.368189 30 C 10.323003 11.429356 11.445987 10.350504 9.120796 31 C 8.969680 10.099952 10.178106 9.135058 7.873469 32 H 7.941603 8.390484 8.112811 7.341104 6.832646 33 H 9.098823 10.063510 10.119937 9.215114 8.157234 34 H 5.100699 5.995087 5.839871 4.722004 3.527773 35 H 6.800799 8.069976 8.397398 7.540826 6.166306 36 H 2.928281 4.248911 5.272154 5.287105 4.290827 37 H 1.085021 2.132640 3.388491 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243785 9.035667 8.656317 7.381287 6.398777 42 H 11.916177 12.911443 12.736226 11.525491 10.406914 43 H 11.054667 12.213222 12.312801 11.263159 10.000810 44 H 7.088502 8.245593 8.554956 7.776878 6.541038 45 H 5.419290 6.517930 6.812214 6.091266 4.901685 46 H 6.433151 7.420164 7.299484 6.144452 4.914596 47 H 6.774083 7.930466 8.086528 7.124203 5.812732 48 H 7.825949 8.928224 8.927636 7.816057 6.534589 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616413 5.599617 6.417003 7.180002 7.193848 33 H 3.148716 3.672850 4.081460 4.071341 3.593899 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294803 8.306129 9.593837 10.024556 9.210672 37 H 8.335369 9.139802 10.509607 11.159111 10.518760 38 H 10.049406 10.624557 12.009665 12.843053 12.381085 39 H 8.133798 8.164816 9.447034 10.583124 10.566929 40 H 5.881164 6.106807 7.445579 8.456914 8.301537 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741847 3.991595 4.930177 4.986492 4.051488 45 H 3.459966 4.486534 5.711443 6.135411 5.431571 46 H 3.321367 3.651434 4.732409 5.437930 5.220944 47 H 4.003989 4.723034 5.635119 5.956181 5.402028 48 H 2.662834 3.187476 3.923731 4.232048 3.844453 31 32 33 34 35 31 C 0.000000 32 H 6.461388 0.000000 33 H 3.094388 4.161930 0.000000 34 H 4.431121 5.027110 4.973617 0.000000 35 H 2.829544 7.117576 4.765972 3.474297 0.000000 36 H 7.850979 8.752866 8.539053 5.212961 5.205185 37 H 9.141998 8.404795 9.278336 5.630751 6.814903 38 H 11.035608 9.150786 10.906216 7.019723 8.938900 39 H 9.429007 7.387237 9.488374 5.010029 8.078560 40 H 7.113643 6.460529 7.566551 2.739828 5.624307 41 H 3.368901 5.262048 4.237069 3.170741 4.520414 42 H 3.389606 7.959814 4.838311 6.929723 6.060563 43 H 2.135761 7.983200 4.096214 6.552579 4.572747 44 H 2.806689 5.154059 2.676416 3.641912 2.556704 45 H 4.104507 4.599346 3.786179 2.555166 3.024891 46 H 4.246021 7.406213 6.245697 2.639171 3.062187 47 H 4.424282 8.587440 6.821974 3.870535 2.512196 48 H 3.062408 7.870328 5.725513 3.736731 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305426 0.000000 38 H 4.707905 2.456626 0.000000 39 H 6.301677 4.959124 4.305556 0.000000 40 H 4.763510 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801415 10.082427 7.315674 5.415786 42 H 11.087559 12.242237 13.914586 11.558316 9.475477 43 H 9.723632 11.167243 13.133729 11.531792 9.223273 44 H 6.023658 7.103557 9.054914 8.290274 6.096538 45 H 4.826175 5.525959 7.338608 6.660600 4.587209 46 H 5.803038 6.868184 8.444832 6.372278 4.036946 47 H 5.371090 6.958212 8.858611 7.544189 5.157704 48 H 6.700423 8.105698 9.917320 8.081530 5.697115 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986482 4.529726 0.000000 45 H 4.562571 7.194422 6.082959 1.772368 0.000000 46 H 3.490510 6.393071 6.056209 4.762102 4.404145 47 H 4.891495 6.870120 5.981905 4.903612 4.822736 48 H 3.550661 5.128923 4.541800 4.411931 4.736221 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561878254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000017 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2208. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3007 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2809 2687. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000013 0.000000618 0.000000279 2 9 0.000000331 0.000001083 0.000000652 3 9 -0.000000334 0.000000456 -0.000000067 4 8 -0.000000086 -0.000000037 -0.000000054 5 7 0.000000536 -0.000000288 0.000000571 6 7 0.000000606 -0.000000485 0.000000078 7 7 0.000001213 -0.000000431 0.000000627 8 7 -0.000000167 0.000000032 -0.000000199 9 7 -0.000000461 -0.000002055 -0.000001147 10 6 0.000000880 -0.000000605 0.000000274 11 6 0.000000815 -0.000000207 0.000000560 12 6 0.000000476 0.000000259 0.000000392 13 6 -0.000000015 0.000000364 0.000000145 14 6 -0.000000172 0.000000642 0.000000141 15 6 -0.000000584 0.000000825 -0.000000065 16 6 -0.000000136 0.000000361 0.000000115 17 6 -0.000000137 0.000000176 0.000000052 18 6 -0.000000159 -0.000000053 -0.000000199 19 6 -0.000000401 -0.000001720 -0.000000972 20 6 -0.000000190 -0.000000548 -0.000000365 21 6 -0.000000115 -0.000000717 -0.000000286 22 6 -0.000000161 -0.000001129 -0.000000535 23 6 -0.000000285 -0.000001356 -0.000000750 24 6 -0.000000429 -0.000001142 -0.000000736 25 6 -0.000000382 -0.000000728 -0.000000613 26 6 0.000000001 0.000000560 0.000000220 27 6 -0.000000159 0.000000402 0.000000061 28 6 -0.000000199 0.000000634 0.000000107 29 6 -0.000000037 0.000000968 0.000000357 30 6 0.000000123 0.000001129 0.000000562 31 6 0.000000141 0.000000931 0.000000466 32 1 0.000000897 -0.000001058 0.000000208 33 1 0.000000816 0.000000262 0.000000621 34 1 -0.000000122 -0.000000146 -0.000000155 35 1 -0.000000015 0.000000894 0.000000341 36 1 -0.000000021 0.000000170 0.000000036 37 1 0.000000064 -0.000000574 -0.000000179 38 1 -0.000000063 -0.000001262 -0.000000534 39 1 -0.000000589 -0.000001295 -0.000000943 40 1 -0.000000476 -0.000000589 -0.000000577 41 1 -0.000000271 0.000000125 -0.000000138 42 1 -0.000000068 0.000001133 0.000000402 43 1 0.000000244 0.000001414 0.000000729 44 1 0.000000594 0.000000440 0.000000607 45 1 0.000000483 0.000000014 0.000000321 46 1 -0.000000703 0.000000539 -0.000000278 47 1 -0.000000698 0.000001006 -0.000000097 48 1 -0.000000597 0.000000991 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000036 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= 4.37D-11 DEPred=-8.09D-12 R=-5.40D+00 Trust test=-5.40D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.06922509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 -0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84073 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85590 0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87230 0.00000 0.00000 -0.00000 -0.00000 1.87230 A24 1.90753 0.00000 0.00000 0.00000 0.00000 1.90753 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A26 1.92614 -0.00000 0.00000 -0.00000 -0.00000 1.92614 A27 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A28 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A29 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90308 0.00000 0.00000 -0.00000 -0.00000 1.90308 A32 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A33 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A34 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A36 1.89652 0.00000 0.00000 -0.00000 -0.00000 1.89652 A37 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 -0.00000 0.00000 -0.00000 -0.00000 1.88952 A39 1.98256 0.00000 0.00000 -0.00000 -0.00000 1.98256 A40 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A41 2.15630 -0.00000 0.00000 0.00000 0.00000 2.15630 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A44 2.24920 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 0.00000 0.00000 0.00000 0.00000 2.20471 A48 2.11495 0.00000 0.00000 0.00000 0.00000 2.11495 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A53 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A54 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A55 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A56 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A59 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A63 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A64 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A65 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A66 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A67 2.14028 -0.00000 0.00000 -0.00000 -0.00000 2.14028 A68 2.04259 0.00000 0.00000 0.00000 0.00000 2.04259 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08688 0.00000 0.00000 -0.00000 -0.00000 2.08688 A71 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A72 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A75 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 A76 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A77 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A78 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A79 2.11943 -0.00000 0.00000 -0.00000 -0.00000 2.11943 A80 2.08114 0.00000 0.00000 0.00000 0.00000 2.08114 A81 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A82 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D2 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11308 0.00000 0.00000 -0.00000 -0.00000 -3.11308 D5 1.28033 0.00000 0.00000 0.00000 0.00000 1.28033 D6 -0.82427 -0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 0.00000 0.00000 0.00000 0.00000 -2.92361 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.11124 0.00000 0.00000 -0.00000 -0.00000 3.11124 D10 -0.00329 -0.00000 0.00000 -0.00000 -0.00000 -0.00329 D11 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0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.308043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964503 7.976748 6.695598 2 9 0 -1.994332 10.815302 2.800161 3 9 0 2.387430 9.359496 -0.035676 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111723 11.204390 5.090345 6 7 0 2.122922 10.931870 5.939929 7 7 0 2.690453 12.624069 4.552355 8 7 0 -0.489790 7.380852 6.490492 9 7 0 3.765627 4.212197 11.970148 10 6 0 3.042704 11.807986 5.577979 11 6 0 1.467080 12.210266 4.272044 12 6 0 -0.110323 10.433977 5.116347 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342995 4.379186 15 6 0 -1.366355 7.119123 3.456260 16 6 0 -1.476127 7.894301 5.808610 17 6 0 -2.183975 7.277370 8.050631 18 6 0 -0.864730 7.031733 7.769226 19 6 0 2.980446 4.692245 11.259921 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115422 6.360069 10.059235 22 6 0 0.815444 5.786396 10.908632 23 6 0 2.015159 5.281932 10.387159 24 6 0 2.268669 5.359996 9.011459 25 6 0 1.328010 5.933033 8.170798 26 6 0 0.069225 9.646552 2.735065 27 6 0 1.185623 9.289124 1.978591 28 6 0 1.300298 9.719486 0.666063 29 6 0 0.336646 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000351 11.863011 6.078382 33 1 0 0.811867 12.606934 3.508983 34 1 0 0.897431 7.979331 5.329612 35 1 0 -2.211485 8.977557 4.142631 36 1 0 -2.733967 7.070044 8.957437 37 1 0 -1.029318 6.766681 10.479628 38 1 0 0.623702 5.733831 11.974871 39 1 0 3.197033 4.969369 8.608659 40 1 0 1.518847 5.987146 7.104864 41 1 0 1.958416 8.674984 2.423760 42 1 0 0.460284 10.822966 -0.974649 43 1 0 -1.568519 11.481843 0.371003 44 1 0 -0.941629 11.084356 4.839493 45 1 0 -0.251110 10.109709 6.148896 46 1 0 -0.485594 6.498870 3.638246 47 1 0 -2.260930 6.517508 3.635833 48 1 0 -1.365844 7.427490 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441520 3.878649 5.595279 2.844487 0.000000 6 N 5.931752 5.179143 6.184673 3.081331 1.348549 7 N 7.626901 5.318744 5.639085 4.496302 2.190276 8 N 2.553697 5.260954 7.401641 2.757201 4.375465 9 N 9.342771 12.683327 13.135217 9.003729 10.161971 10 C 7.212073 5.837245 6.159351 4.060714 2.081057 11 C 6.590540 4.011700 5.246940 3.809286 1.344500 12 C 4.083914 3.009920 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712535 3.806122 5.594979 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972829 5.920001 18 C 2.540625 6.346889 8.769921 4.068076 5.337962 19 C 8.183119 11.567532 12.236234 7.969783 9.163178 20 C 3.979654 7.629976 9.466835 4.744393 6.048684 21 C 4.695207 8.722016 10.824420 6.068593 7.047212 22 C 6.069208 9.946458 11.619641 6.954567 7.955809 23 C 6.759193 10.210619 11.198242 6.756730 7.996746 24 C 6.292590 9.301278 9.892460 5.598773 7.132363 25 C 4.977817 7.982372 8.955961 4.460816 6.109269 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033246 4.670628 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674675 32 H 7.999575 6.912356 6.800795 4.784150 3.123167 33 H 6.771566 3.403987 5.058938 4.300358 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241014 35 H 2.843641 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244726 10.599357 6.036575 6.843723 37 H 4.419059 8.734804 11.356429 6.572859 7.302170 38 H 6.765842 10.809753 12.669231 7.976875 8.806922 39 H 7.118192 9.739808 9.728988 5.785604 7.456711 40 H 4.922036 7.360977 7.944463 3.609812 5.607465 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595631 5.990264 6.111792 43 H 7.364440 2.554682 4.507690 5.765478 5.434415 44 H 4.146610 2.310725 6.150206 3.359381 2.072098 45 H 3.494412 3.840665 6.765622 2.719068 2.043568 46 H 4.204345 4.648683 5.471302 2.622580 5.177058 47 H 3.462161 4.386394 6.569941 3.940152 5.954600 48 H 4.608853 3.467869 4.877592 3.358349 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442871 6.431301 0.000000 9 N 9.176928 11.266732 7.627291 0.000000 10 C 1.320828 1.357194 5.736785 9.953816 0.000000 11 C 2.201424 1.321532 5.663399 11.336368 2.085638 12 C 2.431783 3.599852 3.369546 10.035344 3.470243 13 C 3.293510 4.409253 2.965303 10.001552 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724076 15 C 5.734170 6.925572 3.169138 10.357304 6.776941 16 C 4.711393 6.427229 1.304398 8.888105 5.982471 17 C 6.029908 8.036490 2.305430 7.756008 7.345656 18 C 5.242467 7.366261 1.377543 6.858406 6.548450 19 C 8.244427 10.391794 6.482176 1.162487 9.106159 20 C 5.631017 7.867922 2.461142 5.389728 6.855020 21 C 6.548300 8.799793 3.730694 4.829853 7.728857 22 C 7.271410 9.522168 4.875026 3.508347 8.344825 23 C 7.191054 9.402550 5.085691 2.591201 8.171502 24 C 6.364064 8.533948 4.248321 3.508870 7.346053 25 C 5.531458 7.727829 2.867753 4.830974 6.646650 26 C 4.017570 4.363368 4.421439 11.335006 4.647099 27 C 4.389685 4.473324 5.177428 11.500557 4.769592 28 C 5.473595 5.047018 6.526683 12.813680 5.614688 29 C 6.165273 5.500886 7.201882 13.904808 6.287134 30 C 5.906979 5.407486 6.683473 13.777980 6.194172 31 C 4.901907 4.858142 5.358666 12.559363 5.423565 32 H 2.100222 2.150303 6.357747 9.659345 1.081906 33 H 3.230202 2.148954 6.155943 12.279561 3.145742 34 H 3.254505 5.039111 1.905309 8.155646 4.395735 35 H 5.082982 6.123227 3.320565 10.940957 6.138245 36 H 6.899885 8.926156 3.349440 7.712874 8.199924 37 H 6.920569 9.125692 4.072039 5.633696 8.125410 38 H 8.104800 10.336371 5.833605 3.491000 9.146975 39 H 6.620215 8.677825 4.888205 3.492308 7.481679 40 H 5.115884 7.206713 2.520812 5.645303 6.207713 41 H 4.181393 4.545555 4.920040 10.691866 4.576077 42 H 7.112497 6.226186 8.275211 14.906218 7.111686 43 H 6.703890 6.076777 7.445128 14.691529 6.962926 44 H 3.259706 3.955399 4.079938 10.964993 4.116298 45 H 2.521040 4.186136 2.760492 9.208789 3.749573 46 H 5.635032 6.959951 2.985501 9.629244 6.663195 47 H 6.634275 7.914941 3.468628 10.540145 7.738839 48 H 6.076776 6.932283 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380055 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883332 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479215 17 C 7.207037 4.782701 4.811568 3.912245 4.669239 18 C 6.669694 4.379744 4.263792 3.667443 4.342919 19 C 10.375035 8.959010 8.918543 8.913519 9.256433 20 C 7.386582 5.359565 5.275883 4.929713 5.473907 21 C 8.379779 6.405381 6.522731 6.142184 6.763156 22 C 9.259321 7.483824 7.588292 7.339740 7.878721 23 C 9.257259 7.670900 7.619828 7.537241 7.927627 24 C 8.368441 6.824719 6.587683 6.593357 6.867908 25 C 7.390756 5.626453 5.332550 5.231806 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724542 3.582691 2.532715 3.619720 3.661284 28 C 4.385761 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351270 4.392920 3.848364 4.420314 4.634082 31 C 3.660248 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628395 7.627682 33 H 1.081162 2.855835 3.585850 4.860541 5.904532 34 H 4.398154 2.662018 1.921868 2.469773 3.061720 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125490 5.740516 5.870851 4.948534 5.668838 37 H 8.625469 6.561890 6.816772 6.309112 7.040278 38 H 10.098962 8.346827 8.551143 8.270992 8.856980 39 H 8.615658 7.279889 6.927882 7.069098 7.210629 40 H 6.837746 5.136409 4.613931 4.607230 4.787282 41 H 4.019426 3.824103 2.724671 3.859930 3.813248 42 H 5.519603 6.130019 5.434766 6.172652 6.057064 43 H 4.996357 5.073721 4.697679 5.095525 5.347243 44 H 2.718740 1.091196 2.188471 2.810004 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069158 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706990 3.511145 2.170116 1.092910 48 H 5.863048 4.236842 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715870 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942221 3.762451 2.451143 2.423824 25 C 4.158087 3.762409 2.485259 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280737 6.755625 27 C 4.868212 7.229869 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845923 8.739209 29 C 6.573673 8.983932 8.545518 12.897392 9.538582 30 C 5.869204 8.214727 7.958902 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479756 7.760382 32 H 6.768696 7.947563 7.061814 8.905529 7.158312 33 H 5.721198 7.616159 7.214118 11.288139 8.079305 34 H 2.422901 4.170343 3.155134 7.093128 3.768218 35 H 2.118887 4.261908 4.330377 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183359 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.746000 6.892769 42 H 7.638022 10.050823 9.622082 13.914801 10.608962 43 H 6.515103 8.776848 8.662130 13.614708 9.866077 44 H 3.376585 5.133028 5.001300 9.872368 6.121700 45 H 2.554309 3.921060 3.532129 8.118772 4.475667 46 H 2.763849 4.791628 4.182426 8.565470 5.078070 47 H 2.689319 4.480375 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029853 9.069996 9.021702 7.912347 6.702385 27 C 8.693037 9.599571 9.351456 8.128485 7.044647 28 C 10.075794 10.982463 10.709931 9.465121 8.405893 29 C 10.838905 11.845224 11.698922 10.508758 9.368177 30 C 10.323014 11.429365 11.445986 10.350493 9.120784 31 C 8.969691 10.099961 10.178105 9.135047 7.873458 32 H 7.941609 8.390482 8.112777 7.341040 6.832587 33 H 9.098845 10.063525 10.119924 9.215075 8.157197 34 H 5.100708 5.995094 5.839869 4.721992 3.527758 35 H 6.800803 8.069979 8.397398 7.540823 6.166302 36 H 2.928276 4.248909 5.272158 5.287111 4.290833 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142581 1.084234 41 H 8.243793 9.035672 8.656313 7.381272 6.398762 42 H 11.916186 12.911450 12.736223 11.525478 10.406902 43 H 11.054678 12.213231 12.312800 11.263148 10.000799 44 H 7.088527 8.245612 8.554959 7.776864 6.541023 45 H 5.419314 6.517949 6.812216 6.091250 4.901666 46 H 6.433148 7.420164 7.299489 6.144462 4.914607 47 H 6.774075 7.930460 8.086532 7.124216 5.812746 48 H 7.825948 8.928225 8.927640 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616424 5.599632 6.417023 7.180023 7.193866 33 H 3.148702 3.672826 4.081435 4.071325 3.593894 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024558 9.210675 37 H 8.335389 9.139820 10.509625 11.159130 10.518781 38 H 10.049420 10.624569 12.009677 12.843066 12.381099 39 H 8.133777 8.164793 9.447012 10.583103 10.566909 40 H 5.881139 6.106781 7.445554 8.456892 8.301516 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991593 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732404 5.437925 5.220939 47 H 4.003988 4.723032 5.635117 5.956178 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461401 0.000000 33 H 3.094385 4.161930 0.000000 34 H 4.431121 5.027101 4.973602 0.000000 35 H 2.829545 7.117576 4.765977 3.474297 0.000000 36 H 7.850983 8.752858 8.539071 5.212961 5.205185 37 H 9.142019 8.404827 9.278383 5.630768 6.814911 38 H 11.035622 9.150802 10.906245 7.019734 8.938905 39 H 9.428987 7.387145 9.488314 5.010009 8.078555 40 H 7.113621 6.460443 7.566490 2.739795 5.624301 41 H 3.368901 5.262061 4.237041 3.170741 4.520414 42 H 3.389606 7.959838 4.838296 6.929723 6.060565 43 H 2.135761 7.983219 4.096216 6.552580 4.572749 44 H 2.806687 5.154058 2.676424 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024886 46 H 4.246018 7.406212 6.245682 2.639174 3.062187 47 H 4.424281 8.587438 6.821970 3.870537 2.512197 48 H 3.062406 7.870333 5.725503 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305411 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305557 0.000000 40 H 4.763519 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801431 10.082438 7.315649 5.415757 42 H 11.087560 12.242255 13.914599 11.558295 9.475455 43 H 9.723635 11.167264 13.133744 11.531773 9.223254 44 H 6.023673 7.103599 9.054943 8.290247 6.096507 45 H 4.826183 5.526001 7.338637 6.660572 4.587172 46 H 5.803034 6.868178 8.444829 6.372294 4.036965 47 H 5.371083 6.958196 8.858601 7.544210 5.157730 48 H 6.700419 8.105695 9.917318 8.081540 5.697127 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986479 4.529723 0.000000 45 H 4.562573 7.194422 6.082957 1.772368 0.000000 46 H 3.490506 6.393066 6.056205 4.762104 4.404146 47 H 4.891493 6.870118 5.981903 4.903616 4.822735 48 H 3.550661 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564176858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000017 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3610 3364. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2788 366. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 0.000000640 0.000000214 2 9 0.000000297 0.000001088 0.000000658 3 9 -0.000000361 0.000000473 -0.000000055 4 8 -0.000000156 0.000000000 -0.000000143 5 7 0.000000754 -0.000000061 0.000000285 6 7 0.000000724 -0.000000604 0.000000397 7 7 0.000000806 -0.000000491 0.000000469 8 7 -0.000000237 0.000000056 -0.000000128 9 7 -0.000000398 -0.000002094 -0.000001090 10 6 0.000000860 -0.000000770 0.000000289 11 6 0.000000831 0.000000068 0.000000540 12 6 0.000000435 0.000000117 0.000000393 13 6 0.000000079 0.000000290 0.000000164 14 6 -0.000000154 0.000000635 0.000000152 15 6 -0.000000555 0.000000778 -0.000000090 16 6 -0.000000038 0.000000421 0.000000034 17 6 -0.000000044 0.000000203 0.000000027 18 6 -0.000000163 -0.000000154 -0.000000096 19 6 -0.000000615 -0.000001613 -0.000001164 20 6 -0.000000211 -0.000000521 -0.000000321 21 6 -0.000000070 -0.000000717 -0.000000336 22 6 0.000000024 -0.000001161 -0.000000607 23 6 -0.000000291 -0.000001352 -0.000000681 24 6 -0.000000491 -0.000001166 -0.000000638 25 6 -0.000000337 -0.000000795 -0.000000551 26 6 0.000000016 0.000000572 0.000000241 27 6 -0.000000162 0.000000421 0.000000040 28 6 -0.000000170 0.000000600 0.000000141 29 6 -0.000000052 0.000000991 0.000000358 30 6 0.000000135 0.000001137 0.000000507 31 6 0.000000177 0.000000909 0.000000487 32 1 0.000000933 -0.000001068 0.000000234 33 1 0.000000870 0.000000209 0.000000735 34 1 -0.000000187 -0.000000099 -0.000000151 35 1 -0.000000021 0.000000896 0.000000348 36 1 0.000000002 0.000000152 0.000000071 37 1 0.000000056 -0.000000518 -0.000000182 38 1 -0.000000051 -0.000001224 -0.000000559 39 1 -0.000000633 -0.000001323 -0.000000946 40 1 -0.000000514 -0.000000621 -0.000000602 41 1 -0.000000271 0.000000134 -0.000000145 42 1 -0.000000065 0.000001130 0.000000405 43 1 0.000000238 0.000001413 0.000000734 44 1 0.000000608 0.000000442 0.000000574 45 1 0.000000481 0.000000039 0.000000381 46 1 -0.000000720 0.000000544 -0.000000287 47 1 -0.000000714 0.000000999 -0.000000096 48 1 -0.000000598 0.000000996 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000606 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 0.000000047 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= -3.77D-11 DEPred=-8.31D-12 R= 4.54D+00 Trust test= 4.54D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-4.41549986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 -0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 -0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 -0.00000 0.00000 -0.00000 -0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 -0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 -0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 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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=-1.902004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976751 6.695597 2 9 0 -1.994333 10.815292 2.800159 3 9 0 2.387444 9.359515 -0.035669 4 8 0 1.081010 8.426307 4.480075 5 7 0 1.111713 11.204396 5.090345 6 7 0 2.122924 10.931874 5.939913 7 7 0 2.690418 12.624102 4.552359 8 7 0 -0.489787 7.380843 6.490489 9 7 0 3.765615 4.212176 11.970148 10 6 0 3.042691 11.808007 5.577965 11 6 0 1.467047 12.210290 4.272056 12 6 0 -0.110326 10.433971 5.116349 13 6 0 -0.055210 9.193688 4.184461 14 6 0 -1.352945 8.342987 4.379183 15 6 0 -1.366341 7.119113 3.456256 16 6 0 -1.476123 7.894294 5.808607 17 6 0 -2.183970 7.277376 8.050632 18 6 0 -0.864727 7.031732 7.769225 19 6 0 2.980437 4.692228 11.259921 20 6 0 0.122833 6.437033 8.679356 21 6 0 -0.115398 6.360119 10.059241 22 6 0 0.815465 5.786442 10.908638 23 6 0 2.015153 5.281921 10.387159 24 6 0 2.268641 5.359933 9.011452 25 6 0 1.327986 5.932975 8.170791 26 6 0 0.069230 9.646552 2.735067 27 6 0 1.185632 9.289132 1.978595 28 6 0 1.300309 9.719497 0.666069 29 6 0 0.336655 10.505365 0.054536 30 6 0 -0.781837 10.868903 0.796899 31 6 0 -0.894624 10.438572 2.108514 32 1 0 4.000344 11.863035 6.078358 33 1 0 0.811819 12.606962 3.509011 34 1 0 0.897436 7.979327 5.329611 35 1 0 -2.211481 8.977545 4.142624 36 1 0 -2.733960 7.070053 8.957439 37 1 0 -1.029271 6.766778 10.479638 38 1 0 0.623743 5.733918 11.974883 39 1 0 3.196984 4.969262 8.608647 40 1 0 1.518803 5.987049 7.104851 41 1 0 1.958427 8.674994 2.423764 42 1 0 0.460294 10.822977 -0.974644 43 1 0 -1.568516 11.481841 0.371004 44 1 0 -0.941638 11.084342 4.839498 45 1 0 -0.251107 10.109700 6.148898 46 1 0 -0.485580 6.498864 3.638247 47 1 0 -2.260916 6.517496 3.635826 48 1 0 -1.365826 7.427481 2.407923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916601 0.000000 3 F 8.710066 5.418595 0.000000 4 O 4.634304 4.241120 4.792660 0.000000 5 N 5.441508 3.878642 5.595274 2.844494 0.000000 6 N 5.931751 5.179136 6.184647 3.081327 1.348549 7 N 7.626887 5.318730 5.639089 4.496321 2.190275 8 N 2.553697 5.260953 7.401644 2.757202 4.375472 9 N 9.342769 12.683329 13.135223 9.003732 10.161989 10 C 7.212069 5.837234 6.159330 4.060720 2.081057 11 C 6.590522 4.011689 5.246956 3.809307 1.344500 12 C 4.083900 3.009921 5.825513 2.419678 1.444856 13 C 4.031214 2.882028 4.878889 1.402590 2.495051 14 C 2.845524 3.002830 5.874925 2.437470 3.842909 15 C 3.712543 3.806123 5.594984 2.957446 5.049805 16 C 1.734592 4.225107 7.157484 2.930352 4.262577 17 C 1.713029 6.334056 9.519526 4.972828 5.919992 18 C 2.540625 6.346885 8.769923 4.068076 5.337961 19 C 8.183117 11.567533 12.236239 7.969786 9.163195 20 C 3.979654 7.629973 9.466837 4.744394 6.048688 21 C 4.695208 8.721998 10.824408 6.068577 7.047181 22 C 6.069209 9.946443 11.619631 6.954555 7.955786 23 C 6.759192 10.210619 11.198246 6.756733 7.996759 24 C 6.292588 9.301292 9.892480 5.598794 7.132413 25 C 4.977814 7.982387 8.955981 4.460839 6.109320 26 C 5.260944 2.372442 3.624015 2.357488 3.010146 27 C 6.418413 3.621645 2.346607 2.648171 3.654680 28 C 7.588211 4.075509 1.343088 4.033246 4.670622 29 C 7.835507 3.614969 2.350925 4.945901 5.142832 30 C 6.922657 2.342237 3.607737 4.796067 4.704441 31 C 5.602345 1.352646 4.066184 3.684650 3.674669 32 H 7.999575 6.912344 6.800764 4.784153 3.123166 33 H 6.771540 3.403974 5.058978 4.300385 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241023 35 H 2.843640 2.286193 6.225283 3.355329 4.111040 36 H 2.447689 7.244719 10.599358 6.036573 6.843713 37 H 4.419061 8.734769 11.356403 6.572829 7.302105 38 H 6.765844 10.809729 12.669212 7.976854 8.806878 39 H 7.118189 9.739834 9.729021 5.785639 7.456789 40 H 4.922031 7.361007 7.944500 3.609860 5.607554 41 H 6.555248 4.510749 2.588713 2.249471 3.771664 42 H 8.869204 4.502709 2.595631 5.990264 6.111784 43 H 7.364434 2.554682 4.507690 5.765478 5.434406 44 H 4.146587 2.310727 6.150209 3.359381 2.072097 45 H 3.494400 3.840670 6.765619 2.719066 2.043569 46 H 4.204352 4.648686 5.471311 2.622579 5.177061 47 H 3.462174 4.386394 6.569946 3.940150 5.954601 48 H 4.608860 3.467872 4.877595 3.358345 5.253444 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442883 6.431315 0.000000 9 N 9.176955 11.266772 7.627291 0.000000 10 C 1.320828 1.357194 5.736801 9.953857 0.000000 11 C 2.201424 1.321532 5.663409 11.336395 2.085638 12 C 2.431784 3.599852 3.369545 10.035348 3.470243 13 C 3.293505 4.409259 2.965304 10.001554 4.286434 14 C 4.606504 5.891241 2.475555 10.044202 5.724077 15 C 5.734167 6.925579 3.169135 10.357297 6.776942 16 C 4.711398 6.427232 1.304397 8.888104 5.982477 17 C 6.029911 8.036482 2.305430 7.756005 7.345657 18 C 5.242475 7.366267 1.377543 6.858405 6.548461 19 C 8.244452 10.391830 6.482175 1.162487 9.106196 20 C 5.631031 7.867936 2.461142 5.389727 6.855039 21 C 6.548275 8.799764 3.730689 4.829853 7.728832 22 C 7.271393 9.522150 4.875023 3.508347 8.344810 23 C 7.191077 9.402580 5.085690 2.591201 8.171535 24 C 6.364127 8.534024 4.248324 3.508869 7.346131 25 C 5.531522 7.727901 2.867758 4.830973 6.646725 26 C 4.017555 4.363368 4.421440 11.335009 4.647088 27 C 4.389665 4.473328 5.177429 11.500561 4.769577 28 C 5.473572 5.047018 6.526685 12.813685 5.614668 29 C 6.165252 5.500878 7.201883 13.904812 6.287112 30 C 5.906962 5.407473 6.683474 13.777983 6.194153 31 C 4.901894 4.858132 5.358666 12.559366 5.423551 32 H 2.100222 2.150303 6.357765 9.659396 1.081906 33 H 3.230202 2.148954 6.155949 12.279584 3.145742 34 H 3.254508 5.039131 1.905310 8.155649 4.395747 35 H 5.082983 6.123224 3.320565 10.940957 6.138244 36 H 6.899887 8.926145 3.349440 7.712869 8.199924 37 H 6.920510 9.125622 4.072030 5.633697 8.125347 38 H 8.104761 10.336327 5.833600 3.490999 9.146935 39 H 6.620309 8.677941 4.888210 3.492307 7.481796 40 H 5.115988 7.206828 2.520821 5.645304 6.207831 41 H 4.181372 4.545567 4.920043 10.691871 4.576067 42 H 7.112474 6.226175 8.275212 14.906222 7.111662 43 H 6.703875 6.076760 7.445128 14.691532 6.962906 44 H 3.259709 3.955394 4.079932 10.964993 4.116297 45 H 2.521046 4.186135 2.760491 9.208789 3.749576 46 H 5.635028 6.959965 2.985497 9.629235 6.663198 47 H 6.634275 7.914946 3.468626 10.540137 7.738841 48 H 6.076768 6.932287 4.175759 11.318393 6.976619 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380063 1.552338 0.000000 14 C 4.787469 2.541600 1.563881 0.000000 15 C 5.883341 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965565 2.518981 1.503247 2.479215 17 C 7.207024 4.782687 4.811564 3.912246 4.669245 18 C 6.669694 4.379737 4.263790 3.667442 4.342919 19 C 10.375060 8.959012 8.918544 8.913518 9.256427 20 C 7.386589 5.359560 5.275881 4.929713 5.473905 21 C 8.379746 6.405348 6.522713 6.142179 6.763161 22 C 9.259298 7.483798 7.588278 7.339735 7.878724 23 C 9.257279 7.670901 7.619829 7.537240 7.927622 24 C 8.368501 6.824746 6.587701 6.593361 6.867896 25 C 7.390815 5.626483 5.332570 5.231810 5.558161 26 C 3.299846 2.514513 1.523586 2.534755 2.994817 27 C 3.724557 3.582690 2.532715 3.619721 3.661288 28 C 4.385773 4.722855 3.806966 4.766734 4.653834 29 C 4.687433 5.082011 4.350900 5.121835 5.092995 30 C 4.351266 4.392920 3.848365 4.420314 4.634086 31 C 3.660245 3.108411 2.562013 3.123696 3.613549 32 H 3.130640 4.457050 5.211505 6.628396 7.627681 33 H 1.081162 2.855833 3.585863 4.860544 5.904545 34 H 4.398173 2.662018 1.921868 2.469772 3.061717 35 H 4.898873 2.735720 2.167480 1.093485 2.153864 36 H 8.125472 5.740502 5.870847 4.948535 5.668845 37 H 8.625398 6.561831 6.816739 6.309101 7.040287 38 H 10.098915 8.346786 8.551120 8.270985 8.856986 39 H 8.615752 7.279937 6.927912 7.069104 7.210612 40 H 6.837846 5.136469 4.613971 4.607238 4.787261 41 H 4.019448 3.824102 2.724671 3.859931 3.813251 42 H 5.519606 6.130019 5.434766 6.172653 6.057068 43 H 4.996347 5.073721 4.697679 5.095524 5.347246 44 H 2.718733 1.091196 2.188470 2.809999 4.220992 45 H 3.299556 1.091388 2.176343 2.732621 4.175844 46 H 6.069173 4.220269 2.783100 2.168432 1.092506 47 H 6.834500 4.706990 3.511145 2.170116 1.092910 48 H 5.863056 4.236843 2.827241 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695922 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719445 3.025701 2.501347 3.715869 1.402410 22 C 5.975344 4.403147 3.772229 2.451083 2.423367 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942217 3.762451 2.451143 2.423824 25 C 4.158089 3.762404 2.485259 3.716555 1.401822 26 C 3.860722 6.240604 5.749114 10.280739 6.755624 27 C 4.868213 7.229869 6.544556 10.511701 7.359633 28 C 6.122552 8.522671 7.897233 11.845926 8.739210 29 C 6.573673 8.983930 8.545517 12.897395 9.538582 30 C 5.869203 8.214723 7.958899 12.719311 9.088071 31 C 4.527934 6.853053 6.606898 11.479758 7.760380 32 H 6.768705 7.947570 7.061829 8.905576 7.158336 33 H 5.721195 7.616139 7.214113 11.288159 8.079307 34 H 2.422901 4.170342 3.155134 7.093130 3.768218 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215255 6.603773 2.939271 37 H 4.825919 2.737537 2.728299 4.581524 2.162659 38 H 6.862917 5.066090 4.646227 2.674003 3.406726 39 H 6.183362 5.881619 4.632053 2.674490 3.407309 40 H 3.779869 4.033606 2.685884 4.591029 2.151809 41 H 4.884955 7.125617 6.264540 9.746004 6.892771 42 H 7.638022 10.050821 9.622081 13.914804 10.608962 43 H 6.515101 8.776843 8.662127 13.614710 9.866076 44 H 3.376574 5.133007 5.001286 9.872367 6.121690 45 H 2.554307 3.921046 3.532120 8.118771 4.475660 46 H 2.763849 4.791633 4.182425 8.565462 5.078067 47 H 2.689321 4.480385 4.393036 9.430282 5.579061 48 H 3.434345 5.703687 5.399192 10.233743 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410246 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029836 9.069983 9.021704 7.912365 6.702403 27 C 8.693022 9.599559 9.351459 8.128504 7.044667 28 C 10.075780 10.982451 10.709934 9.465140 8.405912 29 C 10.838890 11.845211 11.698924 10.508776 9.368195 30 C 10.322997 11.429351 11.445987 10.350509 9.120801 31 C 8.969674 10.099947 10.178106 9.135063 7.873475 32 H 7.941590 8.390474 8.112818 7.341129 6.832670 33 H 9.098808 10.063499 10.119940 9.215130 8.157250 34 H 5.100693 5.995082 5.839871 4.722010 3.527780 35 H 6.800797 8.069975 8.397398 7.540828 6.166308 36 H 2.928284 4.248913 5.272153 5.287102 4.290824 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158144 1.084757 2.147933 40 H 3.396795 3.873464 3.393688 2.142582 1.084234 41 H 8.243780 9.035662 8.656317 7.381293 6.398784 42 H 11.916172 12.911438 12.736226 11.525496 10.406919 43 H 11.054661 12.213217 12.312800 11.263164 10.000815 44 H 7.088489 8.245582 8.554955 7.776886 6.541046 45 H 5.419277 6.517919 6.812213 6.091275 4.901695 46 H 6.433153 7.420166 7.299482 6.144447 4.914591 47 H 6.774089 7.930471 8.086527 7.124197 5.812726 48 H 7.825951 8.928225 8.927635 7.816054 6.534586 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616409 5.599610 6.416995 7.179994 7.193843 33 H 3.148723 3.672861 4.081470 4.071349 3.593904 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996959 5.053681 4.100609 36 H 7.294802 8.306129 9.593837 10.024556 9.210671 37 H 8.335357 9.139791 10.509597 11.159101 10.518749 38 H 10.049398 10.624548 12.009657 12.843044 12.381077 39 H 8.133808 8.164827 9.447045 10.583134 10.566939 40 H 5.881176 6.106820 7.445591 8.456925 8.301548 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991595 4.930177 4.986493 4.051489 45 H 3.459966 4.486533 5.711442 6.135411 5.431571 46 H 3.321369 3.651437 4.732412 5.437932 5.220945 47 H 4.003990 4.723036 5.635121 5.956182 5.402029 48 H 2.662835 3.187477 3.923732 4.232050 3.844455 31 32 33 34 35 31 C 0.000000 32 H 6.461383 0.000000 33 H 3.094391 4.161930 0.000000 34 H 4.431121 5.027112 4.973623 0.000000 35 H 2.829544 7.117576 4.765971 3.474297 0.000000 36 H 7.850978 8.752864 8.539045 5.212960 5.205185 37 H 9.141987 8.404768 9.278309 5.630742 6.814899 38 H 11.035599 9.150766 10.906196 7.019716 8.938897 39 H 9.429016 7.387277 9.488402 5.010039 8.078563 40 H 7.113654 6.460568 7.566581 2.739844 5.624311 41 H 3.368901 5.262042 4.237080 3.170741 4.520415 42 H 3.389606 7.959806 4.838319 6.929723 6.060564 43 H 2.135761 7.983195 4.096215 6.552580 4.572747 44 H 2.806690 5.154059 2.676412 3.641912 2.556703 45 H 4.104507 4.599348 3.786178 2.555166 3.024892 46 H 4.246022 7.406213 6.245704 2.639170 3.062187 47 H 4.424282 8.587440 6.821978 3.870535 2.512196 48 H 3.062409 7.870326 5.725519 3.736730 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305435 0.000000 38 H 4.707908 2.456627 0.000000 39 H 6.301673 4.959124 4.305556 0.000000 40 H 4.763505 4.299982 4.958066 2.472566 0.000000 41 H 8.202636 8.801405 10.082419 7.315685 5.415800 42 H 11.087559 12.242227 13.914578 11.558326 9.475488 43 H 9.723630 11.167232 13.133720 11.531801 9.223284 44 H 6.023651 7.103535 9.054898 8.290289 6.096556 45 H 4.826169 5.525936 7.338592 6.660616 4.587230 46 H 5.803040 6.868188 8.444835 6.372271 4.036936 47 H 5.371095 6.958222 8.858619 7.544180 5.157692 48 H 6.700426 8.105700 9.917321 8.081525 5.697110 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477847 5.986483 4.529726 0.000000 45 H 4.562570 7.194422 6.082959 1.772368 0.000000 46 H 3.490513 6.393074 6.056210 4.762102 4.404144 47 H 4.891497 6.870122 5.981905 4.903611 4.822737 48 H 3.550662 5.128925 4.541801 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303222 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561857970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000029 0.000008 -0.000014 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1847. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3112. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1614 1396. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 0.000000623 0.000000273 2 9 0.000000359 0.000001073 0.000000648 3 9 -0.000000326 0.000000448 -0.000000069 4 8 -0.000000084 -0.000000039 -0.000000015 5 7 0.000000609 -0.000000195 0.000000598 6 7 0.000000566 -0.000000517 0.000000035 7 7 0.000001173 -0.000000380 0.000000546 8 7 -0.000000109 -0.000000016 -0.000000099 9 7 -0.000000452 -0.000002066 -0.000001138 10 6 0.000000870 -0.000000651 0.000000360 11 6 0.000000750 -0.000000292 0.000000519 12 6 0.000000501 0.000000290 0.000000384 13 6 -0.000000013 0.000000368 0.000000157 14 6 -0.000000162 0.000000616 0.000000125 15 6 -0.000000600 0.000000844 -0.000000066 16 6 -0.000000274 0.000000402 0.000000124 17 6 -0.000000065 0.000000166 0.000000023 18 6 -0.000000127 -0.000000058 -0.000000200 19 6 -0.000000303 -0.000001768 -0.000000884 20 6 -0.000000211 -0.000000528 -0.000000427 21 6 -0.000000112 -0.000000715 -0.000000303 22 6 -0.000000278 -0.000001079 -0.000000500 23 6 -0.000000290 -0.000001353 -0.000000789 24 6 -0.000000423 -0.000001124 -0.000000834 25 6 -0.000000422 -0.000000706 -0.000000610 26 6 0.000000003 0.000000551 0.000000212 27 6 -0.000000153 0.000000392 0.000000067 28 6 -0.000000211 0.000000651 0.000000085 29 6 -0.000000029 0.000000960 0.000000357 30 6 0.000000115 0.000001127 0.000000592 31 6 0.000000105 0.000000950 0.000000450 32 1 0.000000938 -0.000001054 0.000000230 33 1 0.000000854 0.000000258 0.000000646 34 1 -0.000000115 -0.000000143 -0.000000174 35 1 -0.000000012 0.000000901 0.000000338 36 1 -0.000000044 0.000000170 0.000000034 37 1 0.000000063 -0.000000594 -0.000000177 38 1 -0.000000068 -0.000001274 -0.000000522 39 1 -0.000000574 -0.000001291 -0.000000946 40 1 -0.000000461 -0.000000587 -0.000000558 41 1 -0.000000280 0.000000125 -0.000000133 42 1 -0.000000070 0.000001135 0.000000400 43 1 0.000000247 0.000001414 0.000000726 44 1 0.000000586 0.000000433 0.000000627 45 1 0.000000479 0.000000009 0.000000301 46 1 -0.000000695 0.000000538 -0.000000275 47 1 -0.000000693 0.000001004 -0.000000099 48 1 -0.000000596 0.000000984 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000048 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= -9.09D-13 DEPred=-1.90D-11 R= 4.78D-02 Trust test= 4.78D-02 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-4.79968664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 0.00000 -0.00000 -0.00000 2.54839 R8 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 0.00000 -0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 0.00000 0.00000 2.93349 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R21 2.95531 0.00000 0.00000 -0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 0.00000 0.00000 2.59102 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 -0.00000 0.00000 0.00000 0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 -0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 0.00000 0.00000 -0.00000 -0.00000 2.63639 R44 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56491 -0.00000 0.00000 0.00000 0.00000 1.56491 A2 1.85591 0.00000 0.00000 -0.00000 -0.00000 1.85591 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11194 0.00000 0.00000 -0.00000 -0.00000 2.11194 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78798 0.00000 0.00000 0.00000 0.00000 1.78798 A7 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A8 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A9 2.00997 -0.00000 0.00000 -0.00000 -0.00000 2.00997 A10 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15158 0.00000 0.00000 0.00000 0.00000 2.15158 A12 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96621 A16 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85934 0.00000 0.00000 -0.00000 -0.00000 1.85934 A18 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91705 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.14150 D30 0.92799 -0.00000 0.00000 -0.00001 -0.00001 0.92798 D31 3.04409 -0.00000 0.00000 -0.00001 -0.00001 3.04409 D32 -1.12550 -0.00000 0.00000 -0.00001 -0.00001 -1.12551 D33 3.05625 -0.00000 0.00000 -0.00001 -0.00001 3.05624 D34 -1.11083 -0.00000 0.00000 -0.00001 -0.00001 -1.11084 D35 1.00276 -0.00000 0.00000 -0.00001 -0.00001 1.00275 D36 -1.13863 -0.00000 0.00000 -0.00001 -0.00001 -1.13863 D37 0.97748 0.00000 0.00000 -0.00001 -0.00001 0.97747 D38 3.09107 -0.00000 0.00000 -0.00001 -0.00001 3.09107 D39 -1.05447 0.00000 0.00000 -0.00000 -0.00000 -1.05447 D40 1.07383 -0.00000 0.00000 -0.00000 -0.00000 1.07383 D41 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03645 -0.00000 0.00000 -0.00000 -0.00000 -1.03646 D44 1.02793 0.00000 0.00000 -0.00000 -0.00000 1.02793 D45 1.01224 -0.00000 0.00000 -0.00000 -0.00000 1.01223 D46 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D47 -1.07826 0.00000 0.00000 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0.00000 0.00000 0.01503 D103 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D104 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D105 -0.01167 0.00000 0.00000 -0.00000 -0.00000 -0.01167 D106 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D110 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D111 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D112 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D115 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D116 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.070582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964504 7.976747 6.695598 2 9 0 -1.994333 10.815302 2.800161 3 9 0 2.387429 9.359496 -0.035677 4 8 0 1.081005 8.426309 4.480074 5 7 0 1.111724 11.204389 5.090345 6 7 0 2.122922 10.931869 5.939931 7 7 0 2.690455 12.624066 4.552355 8 7 0 -0.489790 7.380853 6.490492 9 7 0 3.765628 4.212199 11.970148 10 6 0 3.042704 11.807985 5.577981 11 6 0 1.467082 12.210264 4.272044 12 6 0 -0.110323 10.433977 5.116346 13 6 0 -0.055214 9.193692 4.184461 14 6 0 -1.352951 8.342996 4.379187 15 6 0 -1.366355 7.119123 3.456260 16 6 0 -1.476127 7.894301 5.808610 17 6 0 -2.183975 7.277369 8.050631 18 6 0 -0.864731 7.031733 7.769226 19 6 0 2.980447 4.692247 11.259921 20 6 0 0.122832 6.437036 8.679356 21 6 0 -0.115423 6.360067 10.059235 22 6 0 0.815443 5.786395 10.908631 23 6 0 2.015159 5.281933 10.387159 24 6 0 2.268670 5.359999 9.011459 25 6 0 1.328011 5.933036 8.170798 26 6 0 0.069224 9.646552 2.735065 27 6 0 1.185622 9.289124 1.978591 28 6 0 1.300298 9.719486 0.666063 29 6 0 0.336646 10.505358 0.054532 30 6 0 -0.781842 10.868903 0.796897 31 6 0 -0.894628 10.438576 2.108513 32 1 0 4.000351 11.863009 6.078385 33 1 0 0.811870 12.606932 3.508982 34 1 0 0.897431 7.979331 5.329612 35 1 0 -2.211485 8.977558 4.142631 36 1 0 -2.733967 7.070043 8.957436 37 1 0 -1.029320 6.766678 10.479627 38 1 0 0.623701 5.733828 11.974870 39 1 0 3.197035 4.969374 8.608659 40 1 0 1.518848 5.987150 7.104864 41 1 0 1.958415 8.674983 2.423759 42 1 0 0.460284 10.822966 -0.974649 43 1 0 -1.568519 11.481844 0.371003 44 1 0 -0.941628 11.084356 4.839492 45 1 0 -0.251110 10.109709 6.148895 46 1 0 -0.485595 6.498871 3.638246 47 1 0 -2.260931 6.517508 3.635833 48 1 0 -1.365845 7.427491 2.407926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916610 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634306 4.241120 4.792660 0.000000 5 N 5.441520 3.878649 5.595280 2.844487 0.000000 6 N 5.931751 5.179143 6.184675 3.081331 1.348549 7 N 7.626901 5.318745 5.639085 4.496301 2.190276 8 N 2.553697 5.260954 7.401641 2.757200 4.375464 9 N 9.342771 12.683326 13.135217 9.003728 10.161969 10 C 7.212073 5.837246 6.159353 4.060713 2.081057 11 C 6.590541 4.011701 5.246939 3.809285 1.344500 12 C 4.083915 3.009919 5.825514 2.419677 1.444856 13 C 4.031219 2.882028 4.878889 1.402590 2.495050 14 C 2.845523 3.002831 5.874924 2.437470 3.842908 15 C 3.712534 3.806121 5.594978 2.957449 5.049803 16 C 1.734592 4.225110 7.157482 2.930352 4.262577 17 C 1.713029 6.334064 9.519525 4.972829 5.920001 18 C 2.540625 6.346889 8.769921 4.068076 5.337961 19 C 8.183119 11.567532 12.236234 7.969782 9.163176 20 C 3.979654 7.629976 9.466835 4.744393 6.048683 21 C 4.695207 8.722017 10.824420 6.068593 7.047213 22 C 6.069208 9.946459 11.619641 6.954568 7.955809 23 C 6.759193 10.210619 11.198241 6.756730 7.996744 24 C 6.292591 9.301277 9.892459 5.598773 7.132360 25 C 4.977817 7.982371 8.955960 4.460815 6.109267 26 C 5.260948 2.372442 3.624015 2.357488 3.010150 27 C 6.418414 3.621645 2.346607 2.648172 3.654684 28 C 7.588212 4.075509 1.343088 4.033247 4.670629 29 C 7.835510 3.614970 2.350925 4.945901 5.142840 30 C 6.922662 2.342237 3.607737 4.796067 4.704449 31 C 5.602351 1.352646 4.066185 3.684650 3.674676 32 H 7.999574 6.912357 6.800798 4.784150 3.123167 33 H 6.771568 3.403988 5.058935 4.300356 2.134888 34 H 4.096396 4.775264 5.736834 0.977344 3.241014 35 H 2.843642 2.286195 6.225283 3.355329 4.111041 36 H 2.447687 7.244727 10.599357 6.036575 6.843723 37 H 4.419059 8.734805 11.356430 6.572859 7.302172 38 H 6.765842 10.809753 12.669231 7.976875 8.806922 39 H 7.118192 9.739806 9.728986 5.785603 7.456707 40 H 4.922037 7.360976 7.944462 3.609810 5.607462 41 H 6.555247 4.510749 2.588713 2.249471 3.771665 42 H 8.869206 4.502709 2.595632 5.990265 6.111793 43 H 7.364440 2.554682 4.507690 5.765478 5.434416 44 H 4.146611 2.310725 6.150206 3.359381 2.072098 45 H 3.494412 3.840665 6.765622 2.719068 2.043568 46 H 4.204344 4.648683 5.471302 2.622580 5.177057 47 H 3.462161 4.386394 6.569940 3.940152 5.954599 48 H 4.608853 3.467869 4.877592 3.358349 5.253445 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442870 6.431300 0.000000 9 N 9.176926 11.266727 7.627291 0.000000 10 C 1.320828 1.357194 5.736784 9.953812 0.000000 11 C 2.201424 1.321533 5.663398 11.336365 2.085638 12 C 2.431783 3.599852 3.369546 10.035343 3.470243 13 C 3.293510 4.409253 2.965303 10.001551 4.286435 14 C 4.606504 5.891238 2.475556 10.044203 5.724075 15 C 5.734170 6.925571 3.169138 10.357304 6.776941 16 C 4.711392 6.427228 1.304398 8.888105 5.982470 17 C 6.029907 8.036490 2.305430 7.756008 7.345655 18 C 5.242465 7.366260 1.377543 6.858406 6.548448 19 C 8.244424 10.391790 6.482176 1.162487 9.106155 20 C 5.631015 7.867920 2.461142 5.389728 6.855018 21 C 6.548299 8.799793 3.730694 4.829853 7.728856 22 C 7.271409 9.522167 4.875026 3.508347 8.344823 23 C 7.191052 9.402546 5.085691 2.591201 8.171499 24 C 6.364060 8.533943 4.248321 3.508869 7.346048 25 C 5.531454 7.727825 2.867753 4.830974 6.646646 26 C 4.017571 4.363368 4.421439 11.335005 4.647100 27 C 4.389687 4.473323 5.177428 11.500556 4.769593 28 C 5.473597 5.047018 6.526683 12.813680 5.614690 29 C 6.165275 5.500887 7.201882 13.904807 6.287136 30 C 5.906980 5.407487 6.683473 13.777980 6.194174 31 C 4.901908 4.858143 5.358666 12.559363 5.423566 32 H 2.100222 2.150303 6.357745 9.659340 1.081906 33 H 3.230202 2.148954 6.155942 12.279558 3.145742 34 H 3.254504 5.039110 1.905309 8.155646 4.395734 35 H 5.082981 6.123228 3.320565 10.940957 6.138245 36 H 6.899884 8.926156 3.349440 7.712875 8.199923 37 H 6.920570 9.125693 4.072039 5.633696 8.125410 38 H 8.104800 10.336371 5.833605 3.491000 9.146974 39 H 6.620210 8.677819 4.888205 3.492309 7.481673 40 H 5.115879 7.206707 2.520811 5.645303 6.207707 41 H 4.181394 4.545554 4.920040 10.691866 4.576078 42 H 7.112499 6.226187 8.275211 14.906217 7.111688 43 H 6.703891 6.076779 7.445128 14.691529 6.962928 44 H 3.259706 3.955399 4.079938 10.964992 4.116298 45 H 2.521039 4.186136 2.760492 9.208789 3.749573 46 H 5.635032 6.959950 2.985501 9.629245 6.663194 47 H 6.634275 7.914940 3.468628 10.540145 7.738838 48 H 6.076776 6.932282 4.175762 11.318400 6.976623 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380054 1.552339 0.000000 14 C 4.787466 2.541600 1.563881 0.000000 15 C 5.883331 3.914302 2.559923 1.532918 0.000000 16 C 5.445278 2.965570 2.518982 1.503247 2.479215 17 C 7.207038 4.782701 4.811568 3.912245 4.669239 18 C 6.669694 4.379745 4.263792 3.667443 4.342919 19 C 10.375032 8.959009 8.918542 8.913519 9.256433 20 C 7.386581 5.359565 5.275882 4.929713 5.473907 21 C 8.379780 6.405382 6.522731 6.142184 6.763156 22 C 9.259321 7.483824 7.588293 7.339740 7.878721 23 C 9.257257 7.670900 7.619828 7.537241 7.927628 24 C 8.368437 6.824718 6.587682 6.593357 6.867909 25 C 7.390753 5.626452 5.332549 5.231805 5.558173 26 C 3.299838 2.514513 1.523586 2.534754 2.994814 27 C 3.724541 3.582691 2.532715 3.619720 3.661284 28 C 4.385760 4.722856 3.806967 4.766733 4.653829 29 C 4.687430 5.082012 4.350900 5.121834 5.092990 30 C 4.351271 4.392920 3.848364 4.420314 4.634082 31 C 3.660249 3.108411 2.562013 3.123696 3.613546 32 H 3.130640 4.457050 5.211508 6.628394 7.627682 33 H 1.081162 2.855835 3.585849 4.860541 5.904531 34 H 4.398153 2.662018 1.921868 2.469773 3.061721 35 H 4.898877 2.735719 2.167480 1.093485 2.153864 36 H 8.125490 5.740517 5.870851 4.948534 5.668837 37 H 8.625471 6.561892 6.816774 6.309112 7.040277 38 H 10.098963 8.346828 8.551144 8.270992 8.856980 39 H 8.615652 7.279887 6.927880 7.069097 7.210629 40 H 6.837741 5.136407 4.613930 4.607229 4.787283 41 H 4.019425 3.824103 2.724671 3.859930 3.813247 42 H 5.519603 6.130019 5.434766 6.172652 6.057063 43 H 4.996357 5.073721 4.697679 5.095525 5.347243 44 H 2.718741 1.091196 2.188471 2.810005 4.220995 45 H 3.299559 1.091388 2.176342 2.732618 4.175843 46 H 6.069156 4.220269 2.783099 2.168432 1.092506 47 H 6.834494 4.706991 3.511144 2.170116 1.092910 48 H 5.863048 4.236843 2.827241 2.173519 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430701 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735050 6.607092 5.695924 0.000000 20 C 3.594645 2.534327 1.468769 4.227242 0.000000 21 C 4.719449 3.025697 2.501347 3.715869 1.402411 22 C 5.975347 4.403145 3.772230 2.451083 2.423368 23 C 6.322710 5.203255 4.267217 1.428714 2.798528 24 C 5.541158 4.942222 3.762451 2.451143 2.423824 25 C 4.158087 3.762410 2.485260 3.716555 1.401822 26 C 3.860722 6.240607 5.749115 10.280736 6.755624 27 C 4.868212 7.229869 6.544556 10.511697 7.359632 28 C 6.122551 8.522672 7.897233 11.845922 8.739208 29 C 6.573673 8.983932 8.545518 12.897391 9.538582 30 C 5.869204 8.214728 7.958902 12.719308 9.088071 31 C 4.527935 6.853058 6.606901 11.479755 7.760382 32 H 6.768695 7.947562 7.061812 8.905524 7.158309 33 H 5.721198 7.616160 7.214118 11.288137 8.079304 34 H 2.422901 4.170343 3.155134 7.093127 3.768218 35 H 2.118887 4.261908 4.330378 9.796728 5.699575 36 H 3.489508 1.080635 2.215256 6.603778 2.939273 37 H 4.825927 2.737528 2.728300 4.581523 2.162659 38 H 6.862921 5.066085 4.646227 2.674004 3.406726 39 H 6.183358 5.881625 4.632053 2.674491 3.407310 40 H 3.779865 4.033614 2.685885 4.591029 2.151809 41 H 4.884953 7.125616 6.264538 9.745999 6.892769 42 H 7.638022 10.050823 9.622082 13.914800 10.608962 43 H 6.515103 8.776849 8.662130 13.614708 9.866077 44 H 3.376586 5.133029 5.001300 9.872368 6.121700 45 H 2.554309 3.921060 3.532129 8.118772 4.475667 46 H 2.763849 4.791628 4.182425 8.565470 5.078070 47 H 2.689319 4.480374 4.393033 9.430289 5.579061 48 H 3.434345 5.703682 5.399192 10.233749 6.521348 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427539 1.401040 0.000000 25 C 2.414964 2.789258 2.410054 1.385612 0.000000 26 C 8.029853 9.069997 9.021702 7.912346 6.702384 27 C 8.693037 9.599571 9.351456 8.128484 7.044646 28 C 10.075794 10.982463 10.709930 9.465120 8.405892 29 C 10.838906 11.845224 11.698921 10.508757 9.368176 30 C 10.323014 11.429365 11.445985 10.350492 9.120784 31 C 8.969692 10.099961 10.178105 9.135046 7.873457 32 H 7.941607 8.390480 8.112773 7.341034 6.832582 33 H 9.098846 10.063525 10.119923 9.215072 8.157195 34 H 5.100708 5.995094 5.839868 4.721991 3.527757 35 H 6.800804 8.069980 8.397398 7.540823 6.166302 36 H 2.928276 4.248909 5.272158 5.287112 4.290834 37 H 1.085021 2.132639 3.388491 3.874404 3.403331 38 H 2.146657 1.084617 2.158979 3.409909 3.873848 39 H 3.874349 3.410187 2.158145 1.084757 2.147933 40 H 3.396795 3.873464 3.393687 2.142581 1.084234 41 H 8.243793 9.035672 8.656312 7.381271 6.398761 42 H 11.916186 12.911450 12.736223 11.525477 10.406901 43 H 11.054679 12.213231 12.312799 11.263147 10.000798 44 H 7.088529 8.245614 8.554959 7.776863 6.541022 45 H 5.419316 6.517950 6.812216 6.091249 4.901665 46 H 6.433148 7.420163 7.299489 6.144463 4.914608 47 H 6.774074 7.930460 8.086532 7.124217 5.812747 48 H 7.825948 8.928225 8.927640 7.816064 6.534596 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444371 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723133 2.395690 1.385005 32 H 5.616425 5.599633 6.417025 7.180025 7.193868 33 H 3.148701 3.672824 4.081433 4.071324 3.593893 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762324 4.039862 4.996960 5.053682 4.100610 36 H 7.294805 8.306129 9.593837 10.024558 9.210675 37 H 8.335390 9.139821 10.509626 11.159131 10.518782 38 H 10.049420 10.624569 12.009678 12.843066 12.381100 39 H 8.133776 8.164792 9.447010 10.583101 10.566908 40 H 5.881138 6.106779 7.445553 8.456890 8.301515 41 H 2.147067 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741846 3.991592 4.930174 4.986489 4.051485 45 H 3.459966 4.486535 5.711444 6.135410 5.431569 46 H 3.321364 3.651429 4.732403 5.437924 5.220939 47 H 4.003988 4.723032 5.635116 5.956178 5.402027 48 H 2.662833 3.187474 3.923728 4.232045 3.844450 31 32 33 34 35 31 C 0.000000 32 H 6.461402 0.000000 33 H 3.094385 4.161931 0.000000 34 H 4.431121 5.027100 4.973600 0.000000 35 H 2.829545 7.117576 4.765978 3.474297 0.000000 36 H 7.850983 8.752857 8.539072 5.212961 5.205185 37 H 9.142020 8.404827 9.278386 5.630769 6.814912 38 H 11.035623 9.150801 10.906247 7.019734 8.938905 39 H 9.428986 7.387138 9.488309 5.010008 8.078554 40 H 7.113620 6.460436 7.566485 2.739794 5.624300 41 H 3.368901 5.262063 4.237038 3.170741 4.520414 42 H 3.389606 7.959840 4.838294 6.929723 6.060565 43 H 2.135761 7.983221 4.096216 6.552580 4.572749 44 H 2.806687 5.154058 2.676425 3.641914 2.556707 45 H 4.104505 4.599343 3.786184 2.555168 3.024886 46 H 4.246018 7.406212 6.245681 2.639174 3.062187 47 H 4.424281 8.587438 6.821970 3.870537 2.512197 48 H 3.062406 7.870334 5.725502 3.736735 2.475281 36 37 38 39 40 36 H 0.000000 37 H 2.305411 0.000000 38 H 4.707899 2.456625 0.000000 39 H 6.301686 4.959123 4.305557 0.000000 40 H 4.763520 4.299983 4.958066 2.472565 0.000000 41 H 8.202635 8.801431 10.082438 7.315648 5.415756 42 H 11.087560 12.242256 13.914599 11.558293 9.475453 43 H 9.723636 11.167265 13.133744 11.531771 9.223253 44 H 6.023674 7.103602 9.054945 8.290245 6.096505 45 H 4.826184 5.526003 7.338638 6.660570 4.587170 46 H 5.803034 6.868177 8.444829 6.372294 4.036966 47 H 5.371082 6.958195 8.858600 7.544211 5.157731 48 H 6.700419 8.105694 9.917318 8.081540 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522090 0.000000 44 H 4.477845 5.986478 4.529722 0.000000 45 H 4.562574 7.194422 6.082956 1.772368 0.000000 46 H 3.490505 6.393065 6.056205 4.762104 4.404146 47 H 4.891492 6.870118 5.981904 4.903616 4.822734 48 H 3.550661 5.128920 4.541796 4.411931 4.736220 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303221 0.0724277 0.0656478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9564691267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= -0.000029 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3587 1031. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3128 1504. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 0.000000625 0.000000209 2 9 0.000000271 0.000001096 0.000000668 3 9 -0.000000386 0.000000483 -0.000000038 4 8 -0.000000151 0.000000008 -0.000000186 5 7 0.000000581 -0.000000006 0.000000090 6 7 0.000000941 -0.000000687 0.000000665 7 7 0.000000592 -0.000000642 0.000000494 8 7 -0.000000196 0.000000040 -0.000000126 9 7 -0.000000486 -0.000002039 -0.000001171 10 6 0.000000862 -0.000000677 0.000000153 11 6 0.000001122 0.000000311 0.000000528 12 6 0.000000339 -0.000000026 0.000000380 13 6 0.000000107 0.000000261 0.000000180 14 6 -0.000000142 0.000000636 0.000000170 15 6 -0.000000543 0.000000766 -0.000000089 16 6 -0.000000126 0.000000474 -0.000000056 17 6 -0.000000015 0.000000208 0.000000010 18 6 -0.000000205 -0.000000198 0.000000050 19 6 -0.000000195 -0.000001877 -0.000000785 20 6 -0.000000214 -0.000000516 -0.000000296 21 6 -0.000000066 -0.000000697 -0.000000461 22 6 -0.000000204 -0.000001050 -0.000000540 23 6 -0.000000475 -0.000001242 -0.000000816 24 6 -0.000000466 -0.000001148 -0.000000914 25 6 -0.000000426 -0.000000764 -0.000000525 26 6 0.000000027 0.000000574 0.000000261 27 6 -0.000000134 0.000000420 0.000000004 28 6 -0.000000163 0.000000594 0.000000136 29 6 -0.000000048 0.000000986 0.000000373 30 6 0.000000153 0.000001137 0.000000471 31 6 0.000000164 0.000000927 0.000000476 32 1 0.000000888 -0.000001088 0.000000228 33 1 0.000000863 0.000000172 0.000000774 34 1 -0.000000203 -0.000000098 -0.000000134 35 1 -0.000000021 0.000000897 0.000000352 36 1 0.000000020 0.000000155 0.000000059 37 1 0.000000083 -0.000000518 -0.000000175 38 1 -0.000000014 -0.000001237 -0.000000512 39 1 -0.000000588 -0.000001358 -0.000000923 40 1 -0.000000507 -0.000000636 -0.000000600 41 1 -0.000000269 0.000000134 -0.000000139 42 1 -0.000000066 0.000001129 0.000000412 43 1 0.000000236 0.000001412 0.000000739 44 1 0.000000608 0.000000468 0.000000559 45 1 0.000000485 0.000000041 0.000000432 46 1 -0.000000723 0.000000544 -0.000000289 47 1 -0.000000717 0.000001002 -0.000000093 48 1 -0.000000598 0.000001002 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000071 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= 6.50D-11 DEPred=-2.07D-11 R=-3.14D+00 Trust test=-3.14D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-9.26353323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87791267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.23716 0.00000 0.00000 0.00000 0.00000 3.23716 R3 2.55613 0.00000 0.00000 0.00000 0.00000 2.55613 R4 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R5 2.65051 -0.00000 0.00000 -0.00000 -0.00000 2.65051 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.54839 0.00000 0.00000 0.00000 0.00000 2.54839 R8 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R9 2.73038 0.00000 0.00000 0.00000 0.00000 2.73038 R10 2.49600 0.00000 0.00000 -0.00000 -0.00000 2.49600 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49733 -0.00000 0.00000 -0.00000 -0.00000 2.49733 R13 2.46495 0.00000 0.00000 -0.00000 -0.00000 2.46495 R14 2.60318 0.00000 0.00000 -0.00000 -0.00000 2.60318 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00000 -0.00000 -0.00000 2.93349 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R21 2.95531 -0.00000 0.00000 0.00000 0.00000 2.95531 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89680 0.00000 0.00000 -0.00000 -0.00000 2.89680 R24 2.84073 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R26 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R27 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59102 -0.00000 0.00000 -0.00000 -0.00000 2.59102 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77557 -0.00000 0.00000 -0.00000 -0.00000 2.77557 R32 2.69988 0.00000 0.00000 0.00000 0.00000 2.69988 R33 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R34 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R37 2.64948 0.00000 0.00000 -0.00000 -0.00000 2.64948 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64758 0.00000 0.00000 0.00000 0.00000 2.64758 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R44 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R45 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R48 2.62821 -0.00000 0.00000 -0.00000 -0.00000 2.62821 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56491 0.00000 0.00000 -0.00000 -0.00000 1.56491 A2 1.85591 -0.00000 0.00000 0.00000 0.00000 1.85591 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25676 -0.00000 0.00000 -0.00000 -0.00000 2.25675 A6 1.78798 -0.00000 0.00000 -0.00000 -0.00000 1.78798 A7 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A8 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A9 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A10 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A11 2.15158 -0.00000 0.00000 -0.00000 -0.00000 2.15158 A12 1.92819 -0.00000 0.00000 -0.00000 -0.00000 1.92819 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96621 0.00000 0.00000 0.00000 0.00000 1.96622 A16 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A17 1.85934 -0.00000 0.00000 0.00000 0.00000 1.85934 A18 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91704 0.00000 0.00000 0.00000 0.00000 1.91705 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87230 -0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90753 -0.00000 0.00000 -0.00000 -0.00000 1.90753 A25 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A26 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A27 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A28 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A29 1.88485 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90308 -0.00000 0.00000 0.00000 0.00000 1.90308 A32 1.89082 -0.00000 0.00000 -0.00000 -0.00000 1.89082 A33 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A34 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A35 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A36 1.89652 -0.00000 0.00000 0.00000 0.00000 1.89652 A37 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A38 1.88952 0.00000 0.00000 0.00000 0.00000 1.88952 A39 1.98256 -0.00000 0.00000 0.00000 0.00000 1.98256 A40 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A41 2.15630 0.00000 0.00000 -0.00000 -0.00000 2.15629 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24920 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08842 0.00000 0.00000 -0.00000 -0.00000 2.08842 A47 2.20471 -0.00000 0.00000 -0.00000 -0.00000 2.20471 A48 2.11495 -0.00000 0.00000 -0.00000 -0.00000 2.11495 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07520 A51 2.10846 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A53 2.07585 -0.00000 0.00000 0.00000 0.00000 2.07585 A54 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A55 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A56 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A59 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A60 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A63 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A64 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A65 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A66 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A67 2.14028 0.00000 0.00000 0.00000 0.00000 2.14028 A68 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04259 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08688 -0.00000 0.00000 0.00000 0.00000 2.08688 A71 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A72 2.06976 -0.00000 0.00000 0.00000 0.00000 2.06976 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A75 2.06230 0.00000 0.00000 -0.00000 -0.00000 2.06230 A76 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A77 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A80 2.08114 -0.00000 0.00000 -0.00000 -0.00000 2.08114 A81 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A82 2.05320 -0.00000 0.00000 -0.00000 -0.00000 2.05320 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11308 -0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.28033 -0.00000 0.00000 -0.00000 -0.00000 1.28033 D6 -0.82427 0.00000 0.00000 0.00000 0.00000 -0.82427 D7 -2.92361 -0.00000 0.00000 -0.00000 -0.00000 -2.92361 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00242 D9 3.11124 -0.00000 0.00000 0.00000 0.00000 3.11124 D10 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00328 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.851820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964495 7.976754 6.695596 2 9 0 -1.994333 10.815289 2.800159 3 9 0 2.387450 9.359522 -0.035665 4 8 0 1.081012 8.426307 4.480076 5 7 0 1.111708 11.204399 5.090344 6 7 0 2.122925 10.931878 5.939906 7 7 0 2.690404 12.624116 4.552358 8 7 0 -0.489786 7.380839 6.490488 9 7 0 3.765610 4.212166 11.970148 10 6 0 3.042686 11.808017 5.577959 11 6 0 1.467033 12.210300 4.272060 12 6 0 -0.110327 10.433968 5.116351 13 6 0 -0.055209 9.193686 4.184461 14 6 0 -1.352942 8.342983 4.379181 15 6 0 -1.366335 7.119110 3.456256 16 6 0 -1.476121 7.894291 5.808605 17 6 0 -2.183968 7.277380 8.050632 18 6 0 -0.864726 7.031732 7.769225 19 6 0 2.980434 4.692220 11.259921 20 6 0 0.122833 6.437031 8.679356 21 6 0 -0.115389 6.360137 10.059244 22 6 0 0.815473 5.786458 10.908641 23 6 0 2.015151 5.281915 10.387159 24 6 0 2.268629 5.359908 9.011448 25 6 0 1.327976 5.932953 8.170788 26 6 0 0.069232 9.646552 2.735068 27 6 0 1.185636 9.289134 1.978597 28 6 0 1.300314 9.719501 0.666071 29 6 0 0.336659 10.505368 0.054538 30 6 0 -0.781835 10.868903 0.796900 31 6 0 -0.894623 10.438571 2.108514 32 1 0 4.000341 11.863048 6.078347 33 1 0 0.811800 12.606973 3.509019 34 1 0 0.897438 7.979325 5.329611 35 1 0 -2.211479 8.977540 4.142622 36 1 0 -2.733958 7.070059 8.957440 37 1 0 -1.029254 6.766814 10.479642 38 1 0 0.623758 5.733949 11.974888 39 1 0 3.196965 4.969220 8.608641 40 1 0 1.518786 5.987012 7.104846 41 1 0 1.958431 8.674998 2.423767 42 1 0 0.460299 10.822981 -0.974641 43 1 0 -1.568514 11.481840 0.371005 44 1 0 -0.941642 11.084337 4.839501 45 1 0 -0.251105 10.109696 6.148900 46 1 0 -0.485574 6.498861 3.638248 47 1 0 -2.260910 6.517492 3.635823 48 1 0 -1.365819 7.427477 2.407922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916597 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634303 4.241120 4.792660 0.000000 5 N 5.441503 3.878639 5.595271 2.844497 0.000000 6 N 5.931751 5.179133 6.184637 3.081327 1.348549 7 N 7.626882 5.318723 5.639088 4.496328 2.190275 8 N 2.553697 5.260953 7.401645 2.757203 4.375476 9 N 9.342769 12.683330 13.135225 9.003734 10.161998 10 C 7.212067 5.837228 6.159321 4.060724 2.081057 11 C 6.590514 4.011683 5.246961 3.809316 1.344501 12 C 4.083894 3.009921 5.825513 2.419678 1.444857 13 C 4.031212 2.882028 4.878888 1.402590 2.495052 14 C 2.845524 3.002830 5.874926 2.437469 3.842909 15 C 3.712546 3.806124 5.594986 2.957446 5.049805 16 C 1.734592 4.225106 7.157484 2.930352 4.262578 17 C 1.713029 6.334053 9.519527 4.972827 5.919989 18 C 2.540625 6.346883 8.769924 4.068076 5.337962 19 C 8.183117 11.567534 12.236241 7.969787 9.163203 20 C 3.979654 7.629973 9.466838 4.744394 6.048691 21 C 4.695209 8.721991 10.824403 6.068571 7.047170 22 C 6.069209 9.946438 11.619627 6.954550 7.955779 23 C 6.759191 10.210619 11.198247 6.756733 7.996766 24 C 6.292587 9.301298 9.892487 5.598801 7.132433 25 C 4.977813 7.982392 8.955988 4.460847 6.109341 26 C 5.260943 2.372442 3.624015 2.357488 3.010144 27 C 6.418412 3.621645 2.346607 2.648171 3.654678 28 C 7.588210 4.075509 1.343088 4.033246 4.670619 29 C 7.835506 3.614969 2.350925 4.945901 5.142828 30 C 6.922655 2.342237 3.607737 4.796067 4.704437 31 C 5.602342 1.352646 4.066184 3.684650 3.674665 32 H 7.999576 6.912339 6.800750 4.784155 3.123166 33 H 6.771529 3.403967 5.058992 4.300395 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241027 35 H 2.843640 2.286193 6.225282 3.355329 4.111040 36 H 2.447689 7.244716 10.599359 6.036572 6.843709 37 H 4.419062 8.734757 11.356394 6.572818 7.302082 38 H 6.765844 10.809720 12.669205 7.976846 8.806864 39 H 7.118188 9.739844 9.729034 5.785651 7.456820 40 H 4.922029 7.361018 7.944513 3.609878 5.607588 41 H 6.555248 4.510749 2.588713 2.249471 3.771663 42 H 8.869203 4.502709 2.595631 5.990264 6.111780 43 H 7.364431 2.554682 4.507690 5.765478 5.434402 44 H 4.146576 2.310727 6.150211 3.359381 2.072097 45 H 3.494396 3.840673 6.765618 2.719065 2.043569 46 H 4.204355 4.648687 5.471315 2.622578 5.177063 47 H 3.462180 4.386394 6.569948 3.940150 5.954601 48 H 4.608863 3.467874 4.877597 3.358343 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442890 6.431322 0.000000 9 N 9.176968 11.266791 7.627291 0.000000 10 C 1.320828 1.357194 5.736809 9.953876 0.000000 11 C 2.201425 1.321532 5.663413 11.336408 2.085638 12 C 2.431784 3.599852 3.369545 10.035350 3.470243 13 C 3.293503 4.409261 2.965304 10.001556 4.286434 14 C 4.606505 5.891242 2.475555 10.044202 5.724078 15 C 5.734166 6.925581 3.169133 10.357294 6.776943 16 C 4.711402 6.427233 1.304397 8.888104 5.982480 17 C 6.029913 8.036480 2.305430 7.756005 7.345659 18 C 5.242481 7.366270 1.377543 6.858405 6.548467 19 C 8.244465 10.391847 6.482175 1.162487 9.106215 20 C 5.631038 7.867944 2.461142 5.389727 6.855049 21 C 6.548267 8.799756 3.730688 4.829853 7.728826 22 C 7.271389 9.522146 4.875021 3.508347 8.344809 23 C 7.191088 9.402594 5.085690 2.591201 8.171551 24 C 6.364153 8.534055 4.248325 3.508869 7.346164 25 C 5.531548 7.727930 2.867759 4.830974 6.646757 26 C 4.017550 4.363367 4.421440 11.335010 4.647084 27 C 4.389657 4.473329 5.177430 11.500563 4.769571 28 C 5.473563 5.047016 6.526685 12.813687 5.614659 29 C 6.165243 5.500872 7.201884 13.904814 6.287102 30 C 5.906955 5.407466 6.683474 13.777985 6.194144 31 C 4.901889 4.858127 5.358667 12.559367 5.423544 32 H 2.100222 2.150303 6.357774 9.659420 1.081906 33 H 3.230202 2.148954 6.155952 12.279596 3.145742 34 H 3.254512 5.039140 1.905311 8.155650 4.395754 35 H 5.082984 6.123223 3.320565 10.940957 6.138244 36 H 6.899889 8.926141 3.349440 7.712868 8.199924 37 H 6.920490 9.125597 4.072027 5.633698 8.125326 38 H 8.104749 10.336313 5.833599 3.491000 9.146924 39 H 6.620347 8.677987 4.888212 3.492308 7.481844 40 H 5.116030 7.206873 2.520824 5.645304 6.207878 41 H 4.181364 4.545572 4.920044 10.691873 4.576063 42 H 7.112465 6.226169 8.275213 14.906224 7.111651 43 H 6.703868 6.076750 7.445128 14.691533 6.962896 44 H 3.259710 3.955392 4.079929 10.964993 4.116297 45 H 2.521048 4.186135 2.760491 9.208789 3.749577 46 H 5.635028 6.959970 2.985494 9.629231 6.663200 47 H 6.634275 7.914948 3.468624 10.540134 7.738842 48 H 6.076765 6.932288 4.175757 11.318390 6.976617 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380067 1.552338 0.000000 14 C 4.787470 2.541599 1.563881 0.000000 15 C 5.883344 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965564 2.518981 1.503247 2.479216 17 C 7.207019 4.782682 4.811562 3.912246 4.669247 18 C 6.669695 4.379734 4.263789 3.667442 4.342920 19 C 10.375072 8.959014 8.918546 8.913518 9.256425 20 C 7.386593 5.359559 5.275881 4.929712 5.473904 21 C 8.379735 6.405335 6.522706 6.142176 6.763162 22 C 9.259292 7.483788 7.588273 7.339734 7.878724 23 C 9.257288 7.670901 7.619829 7.537240 7.927620 24 C 8.368526 6.824757 6.587707 6.593362 6.867891 25 C 7.390839 5.626494 5.332577 5.231811 5.558156 26 C 3.299847 2.514513 1.523586 2.534755 2.994818 27 C 3.724562 3.582689 2.532715 3.619722 3.661290 28 C 4.385776 4.722855 3.806966 4.766734 4.653835 29 C 4.687433 5.082011 4.350900 5.121835 5.092997 30 C 4.351263 4.392920 3.848365 4.420314 4.634087 31 C 3.660242 3.108411 2.562013 3.123696 3.613550 32 H 3.130640 4.457051 5.211504 6.628398 7.627682 33 H 1.081162 2.855833 3.585868 4.860545 5.904549 34 H 4.398181 2.662018 1.921868 2.469772 3.061715 35 H 4.898871 2.735721 2.167480 1.093485 2.153864 36 H 8.125466 5.740496 5.870845 4.948535 5.668848 37 H 8.625373 6.561809 6.816727 6.309097 7.040290 38 H 10.098900 8.346771 8.551112 8.270983 8.856988 39 H 8.615790 7.279955 6.927923 7.069107 7.210605 40 H 6.837884 5.136491 4.613986 4.607241 4.787252 41 H 4.019455 3.824101 2.724671 3.859932 3.813253 42 H 5.519605 6.130018 5.434766 6.172653 6.057070 43 H 4.996342 5.073721 4.697679 5.095524 5.347248 44 H 2.718731 1.091196 2.188470 2.809997 4.220991 45 H 3.299555 1.091388 2.176343 2.732622 4.175845 46 H 6.069178 4.220269 2.783100 2.168432 1.092506 47 H 6.834502 4.706990 3.511145 2.170116 1.092910 48 H 5.863059 4.236843 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719444 3.025703 2.501347 3.715870 1.402410 22 C 5.975343 4.403147 3.772229 2.451083 2.423367 23 C 6.322708 5.203252 4.267216 1.428715 2.798527 24 C 5.541160 4.942215 3.762450 2.451143 2.423824 25 C 4.158090 3.762402 2.485259 3.716555 1.401822 26 C 3.860721 6.240602 5.749113 10.280741 6.755624 27 C 4.868213 7.229869 6.544556 10.511703 7.359633 28 C 6.122552 8.522671 7.897233 11.845928 8.739210 29 C 6.573673 8.983929 8.545517 12.897397 9.538583 30 C 5.869203 8.214722 7.958899 12.719312 9.088070 31 C 4.527933 6.853051 6.606897 11.479759 7.760380 32 H 6.768709 7.947574 7.061838 8.905599 7.158349 33 H 5.721193 7.616130 7.214111 11.288169 8.079309 34 H 2.422901 4.170341 3.155134 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215254 6.603772 2.939270 37 H 4.825917 2.737541 2.728298 4.581525 2.162658 38 H 6.862915 5.066092 4.646227 2.674004 3.406726 39 H 6.183363 5.881617 4.632053 2.674491 3.407309 40 H 3.779870 4.033602 2.685883 4.591030 2.151809 41 H 4.884955 7.125618 6.264540 9.746006 6.892772 42 H 7.638022 10.050821 9.622081 13.914806 10.608963 43 H 6.515101 8.776841 8.662126 13.614711 9.866075 44 H 3.376570 5.132997 5.001280 9.872367 6.121686 45 H 2.554307 3.921041 3.532116 8.118770 4.475657 46 H 2.763849 4.791636 4.182425 8.565458 5.078066 47 H 2.689322 4.480389 4.393038 9.430279 5.579061 48 H 3.434345 5.703690 5.399192 10.233740 6.521345 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427540 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029830 9.069978 9.021705 7.912371 6.702410 27 C 8.693017 9.599555 9.351460 8.128511 7.044674 28 C 10.075775 10.982447 10.709935 9.465147 8.405919 29 C 10.838885 11.845207 11.698925 10.508782 9.368201 30 C 10.322991 11.429346 11.445988 10.350515 9.120807 31 C 8.969668 10.099942 10.178106 9.135069 7.873481 32 H 7.941587 8.390475 8.112838 7.341167 6.832705 33 H 9.098796 10.063490 10.119947 9.215152 8.157270 34 H 5.100688 5.995078 5.839871 4.722017 3.527788 35 H 6.800795 8.069973 8.397398 7.540829 6.166310 36 H 2.928287 4.248914 5.272152 5.287098 4.290820 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243775 9.035658 8.656318 7.381300 6.398792 42 H 11.916166 12.911433 12.736227 11.525502 10.406926 43 H 11.054655 12.213212 12.312801 11.263169 10.000820 44 H 7.088475 8.245570 8.554953 7.776893 6.541054 45 H 5.419262 6.517907 6.812212 6.091283 4.901705 46 H 6.433154 7.420166 7.299479 6.144440 4.914584 47 H 6.774094 7.930474 8.086524 7.124189 5.812718 48 H 7.825951 8.928225 8.927632 7.816049 6.534581 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616403 5.599602 6.416983 7.179981 7.193832 33 H 3.148730 3.672873 4.081482 4.071356 3.593905 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294801 8.306128 9.593836 10.024555 9.210669 37 H 8.335346 9.139781 10.509587 11.159090 10.518738 38 H 10.049390 10.624541 12.009649 12.843037 12.381068 39 H 8.133819 8.164839 9.447057 10.583145 10.566949 40 H 5.881190 6.106834 7.445604 8.456938 8.301560 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741849 3.991596 4.930179 4.986495 4.051491 45 H 3.459967 4.486532 5.711442 6.135411 5.431572 46 H 3.321371 3.651439 4.732415 5.437935 5.220948 47 H 4.003991 4.723037 5.635122 5.956184 5.402030 48 H 2.662835 3.187478 3.923734 4.232052 3.844457 31 32 33 34 35 31 C 0.000000 32 H 6.461376 0.000000 33 H 3.094392 4.161930 0.000000 34 H 4.431121 5.027118 4.973631 0.000000 35 H 2.829543 7.117576 4.765968 3.474297 0.000000 36 H 7.850976 8.752868 8.539034 5.212959 5.205185 37 H 9.141975 8.404750 9.278282 5.630732 6.814895 38 H 11.035591 9.150756 10.906179 7.019709 8.938895 39 H 9.429027 7.387331 9.488436 5.010050 8.078566 40 H 7.113666 6.460619 7.566616 2.739862 5.624314 41 H 3.368901 5.262035 4.237094 3.170741 4.520415 42 H 3.389606 7.959791 4.838325 6.929723 6.060563 43 H 2.135761 7.983184 4.096212 6.552580 4.572747 44 H 2.806691 5.154059 2.676409 3.641912 2.556701 45 H 4.104509 4.599349 3.786176 2.555165 3.024896 46 H 4.246024 7.406215 6.245711 2.639168 3.062188 47 H 4.424283 8.587441 6.821979 3.870534 2.512195 48 H 3.062411 7.870323 5.725523 3.736728 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305443 0.000000 38 H 4.707912 2.456628 0.000000 39 H 6.301669 4.959124 4.305557 0.000000 40 H 4.763499 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801395 10.082412 7.315697 5.415815 42 H 11.087558 12.242216 13.914570 11.558337 9.475500 43 H 9.723628 11.167220 13.133712 11.531811 9.223295 44 H 6.023640 7.103511 9.054881 8.290304 6.096574 45 H 4.826163 5.525912 7.338575 6.660632 4.587251 46 H 5.803043 6.868192 8.444837 6.372261 4.036923 47 H 5.371100 6.958231 8.858625 7.544168 5.157676 48 H 6.700428 8.105702 9.917322 8.081519 5.697102 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477848 5.986485 4.529728 0.000000 45 H 4.562569 7.194422 6.082961 1.772368 0.000000 46 H 3.490516 6.393077 6.056213 4.762100 4.404144 47 H 4.891498 6.870123 5.981906 4.903609 4.822738 48 H 3.550662 5.128927 4.541803 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303223 0.0724275 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9560493605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-33918.chk" B after Tr= 0.000039 0.000012 -0.000020 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1349 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3385 641. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 0.000000626 0.000000292 2 9 0.000000386 0.000001063 0.000000642 3 9 -0.000000310 0.000000438 -0.000000079 4 8 -0.000000072 -0.000000045 0.000000024 5 7 0.000000619 -0.000000267 0.000000739 6 7 0.000000452 -0.000000447 -0.000000159 7 7 0.000001362 -0.000000294 0.000000566 8 7 -0.000000081 -0.000000024 -0.000000097 9 7 -0.000000441 -0.000002074 -0.000001127 10 6 0.000000865 -0.000000673 0.000000430 11 6 0.000000611 -0.000000476 0.000000534 12 6 0.000000573 0.000000391 0.000000386 13 6 -0.000000033 0.000000410 0.000000162 14 6 -0.000000169 0.000000607 0.000000112 15 6 -0.000000613 0.000000857 -0.000000066 16 6 -0.000000290 0.000000369 0.000000207 17 6 -0.000000090 0.000000160 0.000000031 18 6 -0.000000106 -0.000000009 -0.000000325 19 6 -0.000000424 -0.000001684 -0.000000994 20 6 -0.000000191 -0.000000539 -0.000000446 21 6 -0.000000103 -0.000000729 -0.000000268 22 6 -0.000000214 -0.000001122 -0.000000496 23 6 -0.000000254 -0.000001372 -0.000000791 24 6 -0.000000412 -0.000001132 -0.000000733 25 6 -0.000000415 -0.000000699 -0.000000610 26 6 -0.000000012 0.000000548 0.000000192 27 6 -0.000000169 0.000000388 0.000000093 28 6 -0.000000215 0.000000664 0.000000067 29 6 -0.000000031 0.000000955 0.000000354 30 6 0.000000105 0.000001122 0.000000625 31 6 0.000000101 0.000000947 0.000000451 32 1 0.000000961 -0.000001045 0.000000235 33 1 0.000000832 0.000000292 0.000000594 34 1 -0.000000102 -0.000000153 -0.000000185 35 1 -0.000000009 0.000000901 0.000000334 36 1 -0.000000067 0.000000174 0.000000033 37 1 0.000000052 -0.000000608 -0.000000171 38 1 -0.000000074 -0.000001282 -0.000000535 39 1 -0.000000582 -0.000001273 -0.000000942 40 1 -0.000000449 -0.000000580 -0.000000547 41 1 -0.000000283 0.000000122 -0.000000131 42 1 -0.000000071 0.000001136 0.000000395 43 1 0.000000251 0.000001414 0.000000722 44 1 0.000000585 0.000000420 0.000000646 45 1 0.000000483 0.000000005 0.000000251 46 1 -0.000000689 0.000000537 -0.000000272 47 1 -0.000000688 0.000001004 -0.000000100 48 1 -0.000000596 0.000000979 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000609 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 0.000000075 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -2.14D-11 DEPred=-3.85D-11 R= 5.55D-01 Trust test= 5.55D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00188 0.00296 0.00320 0.00431 0.00585 Eigenvalues --- 0.00811 0.00977 0.01135 0.01426 0.01639 Eigenvalues --- 0.01813 0.01951 0.02053 0.02079 0.02082 Eigenvalues --- 0.02139 0.02151 0.02181 0.02193 0.02201 Eigenvalues --- 0.02211 0.02216 0.02221 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02273 0.02299 0.02421 Eigenvalues --- 0.02502 0.02713 0.03245 0.04676 0.04691 Eigenvalues --- 0.04852 0.05201 0.05483 0.05568 0.05595 Eigenvalues --- 0.05759 0.05984 0.06744 0.06951 0.07370 Eigenvalues --- 0.07553 0.08545 0.08587 0.09809 0.12751 Eigenvalues --- 0.15286 0.15652 0.15824 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16023 0.16094 0.16176 0.16836 0.18499 Eigenvalues --- 0.18992 0.19461 0.21135 0.22035 0.22188 Eigenvalues --- 0.22565 0.22968 0.23296 0.23406 0.23992 Eigenvalues --- 0.24357 0.24642 0.24802 0.24965 0.25011 Eigenvalues --- 0.25117 0.25338 0.25810 0.26122 0.26971 Eigenvalues --- 0.27858 0.29538 0.29895 0.30976 0.31665 Eigenvalues --- 0.33115 0.33818 0.34441 0.34507 0.34545 Eigenvalues --- 0.34598 0.34713 0.34798 0.35339 0.35420 Eigenvalues --- 0.35430 0.35471 0.35495 0.35501 0.35628 Eigenvalues --- 0.35839 0.35979 0.36004 0.36490 0.37076 Eigenvalues --- 0.40142 0.40375 0.41121 0.42033 0.42443 Eigenvalues --- 0.43030 0.44550 0.45517 0.46136 0.46741 Eigenvalues --- 0.46846 0.46974 0.47600 0.47777 0.48081 Eigenvalues --- 0.48226 0.49198 0.49297 0.50974 0.51700 Eigenvalues --- 0.52574 0.54009 0.54381 0.56571 0.59631 Eigenvalues --- 0.63531 0.67686 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.10775788D-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: 0.47364 0.52636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 -0.00000 -0.00000 -0.00000 3.27790 R2 3.23716 -0.00000 -0.00000 -0.00000 -0.00000 3.23716 R3 2.55613 -0.00000 -0.00000 -0.00000 -0.00000 2.55613 R4 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R5 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R6 1.84691 -0.00000 -0.00000 0.00000 -0.00000 1.84691 R7 2.54839 -0.00000 -0.00000 0.00000 -0.00000 2.54839 R8 2.54074 -0.00000 -0.00000 0.00000 -0.00000 2.54074 R9 2.73038 -0.00000 -0.00000 0.00000 -0.00000 2.73038 R10 2.49600 0.00000 0.00000 0.00000 0.00000 2.49600 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49733 0.00000 0.00000 -0.00000 0.00000 2.49733 R13 2.46495 0.00000 0.00000 0.00000 0.00000 2.46495 R14 2.60318 -0.00000 0.00000 0.00000 0.00000 2.60318 R15 2.19678 0.00000 0.00000 -0.00000 0.00000 2.19678 R16 2.04451 0.00000 0.00000 -0.00000 0.00000 2.04451 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93349 -0.00000 0.00000 -0.00000 0.00000 2.93349 R19 2.06206 -0.00000 -0.00000 0.00000 -0.00000 2.06206 R20 2.06242 -0.00000 -0.00000 0.00000 -0.00000 2.06242 R21 2.95531 0.00000 -0.00000 0.00000 -0.00000 2.95531 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89680 -0.00000 0.00000 -0.00000 0.00000 2.89680 R24 2.84072 0.00000 0.00000 0.00000 0.00000 2.84073 R25 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R26 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R27 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59102 0.00000 0.00000 -0.00000 0.00000 2.59102 R30 2.04210 0.00000 -0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 0.00000 -0.00000 0.00000 2.77557 R32 2.69988 -0.00000 -0.00000 0.00000 -0.00000 2.69988 R33 2.65017 0.00000 0.00000 -0.00000 0.00000 2.65017 R34 2.64906 0.00000 0.00000 -0.00000 0.00000 2.64906 R35 2.61649 0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05039 -0.00000 -0.00000 -0.00000 -0.00000 2.05039 R37 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R38 2.04963 0.00000 -0.00000 0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 -0.00000 0.00000 -0.00000 2.64758 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63639 -0.00000 -0.00000 0.00000 -0.00000 2.63639 R44 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R46 2.04628 0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R48 2.62821 0.00000 0.00000 -0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R50 2.61728 -0.00000 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0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D116 -3.14120 0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 0.00000 -3.14079 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D121 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D122 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D123 -0.00396 -0.00000 0.00000 0.00000 0.00000 -0.00396 D124 3.14054 0.00000 0.00000 -0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.403440D-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(1,16) 1.7346 -DE/DX = 0.0 ! ! R2 R(1,17) 1.713 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3526 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3431 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4026 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9773 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3485 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3445 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4449 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3208 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3572 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3215 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3044 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3775 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1625 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0812 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5523 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0912 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0914 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5639 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5236 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5329 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5032 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0935 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0925 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0929 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0927 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3711 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0806 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4688 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4287 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4024 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4018 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3846 -DE/DX = 0.0 ! ! R36 R(21,37) 1.085 -DE/DX = 0.0 ! ! R37 R(22,23) 1.402 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0846 -DE/DX = 0.0 ! ! R39 R(23,24) 1.401 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3856 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0842 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3951 -DE/DX = 0.0 ! ! R44 R(26,31) 1.396 -DE/DX = 0.0 ! ! R45 R(27,28) 1.386 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3857 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3908 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0841 -DE/DX = 0.0 ! ! R50 R(30,31) 1.385 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0844 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6629 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.3355 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6599 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0054 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.3025 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4437 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2557 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.2845 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1631 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5591 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2763 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4773 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9473 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5721 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.6559 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7825 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5323 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5452 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5809 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.5935 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8386 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3875 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.275 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2936 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6635 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3596 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5053 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4114 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9938 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4802 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.0386 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3359 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2388 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3482 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6277 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6624 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6412 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2614 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5924 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.8446 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.5466 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4385 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6774 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8699 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0165 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6576 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3205 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1776 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9225 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8999 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8058 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2487 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9374 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7483 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2848 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9648 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9625 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0376 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9996 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7316 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9606 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3074 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8126 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.343 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8426 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3335 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6292 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0319 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0087 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5695 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4218 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5887 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9681 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4432 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1609 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3828 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4562 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.325 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4345 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2405 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.33 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6395 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0303 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9916 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0188 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0488 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.6226 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3825 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3664 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.3576 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.2272 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.5103 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.139 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.2609 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1883 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.5649 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.1079 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.5155 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.3978 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.6707 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.7822 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.3164 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -34.6151 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.5036 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0499 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5162 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0578 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6155 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1448 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4934 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4691 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.0315 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7821 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9946 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.1696 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.4136 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.4865 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.1098 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.6462 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.4537 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.2387 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.0053 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.1053 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.4166 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.526 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.8066 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.6729 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.3845 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.8962 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.9968 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.9394 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.78 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.6763 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8033 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.5683 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5588 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.9771 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8958 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.7175 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7497 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4679 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.7616 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2706 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.053 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.875 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.0928 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6895 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.4044 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.1638 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.4665 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.9654 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.3333 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.2349 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7303 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8809 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8877 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2629 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.76 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.3003 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.1328 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.8068 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.383 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6602 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5573 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3995 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5608 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0555 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3803 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8855 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3545 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8268 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6157 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8566 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8335 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.031 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3595 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.443 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9925 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2061 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2051 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9915 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.004 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5068 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7816 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2788 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1518 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8614 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0228 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9639 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6687 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1622 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8229 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0081 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9492 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0385 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0642 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9481 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9659 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0346 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0217 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9778 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0093 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.954 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9912 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0455 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8092 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0244 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2267 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9397 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964495 7.976754 6.695596 2 9 0 -1.994333 10.815289 2.800159 3 9 0 2.387450 9.359522 -0.035665 4 8 0 1.081012 8.426307 4.480076 5 7 0 1.111708 11.204399 5.090344 6 7 0 2.122925 10.931878 5.939906 7 7 0 2.690404 12.624116 4.552358 8 7 0 -0.489786 7.380839 6.490488 9 7 0 3.765610 4.212166 11.970148 10 6 0 3.042686 11.808017 5.577959 11 6 0 1.467033 12.210300 4.272060 12 6 0 -0.110327 10.433968 5.116351 13 6 0 -0.055209 9.193686 4.184461 14 6 0 -1.352942 8.342983 4.379181 15 6 0 -1.366335 7.119110 3.456256 16 6 0 -1.476121 7.894291 5.808605 17 6 0 -2.183968 7.277380 8.050632 18 6 0 -0.864726 7.031732 7.769225 19 6 0 2.980434 4.692220 11.259921 20 6 0 0.122833 6.437031 8.679356 21 6 0 -0.115389 6.360137 10.059244 22 6 0 0.815473 5.786458 10.908641 23 6 0 2.015151 5.281915 10.387159 24 6 0 2.268629 5.359908 9.011448 25 6 0 1.327976 5.932953 8.170788 26 6 0 0.069232 9.646552 2.735068 27 6 0 1.185636 9.289134 1.978597 28 6 0 1.300314 9.719501 0.666071 29 6 0 0.336659 10.505368 0.054538 30 6 0 -0.781835 10.868903 0.796900 31 6 0 -0.894623 10.438571 2.108514 32 1 0 4.000341 11.863048 6.078347 33 1 0 0.811800 12.606973 3.509019 34 1 0 0.897438 7.979325 5.329611 35 1 0 -2.211479 8.977540 4.142622 36 1 0 -2.733958 7.070059 8.957440 37 1 0 -1.029254 6.766814 10.479642 38 1 0 0.623758 5.733949 11.974888 39 1 0 3.196965 4.969220 8.608641 40 1 0 1.518786 5.987012 7.104846 41 1 0 1.958431 8.674998 2.423767 42 1 0 0.460299 10.822981 -0.974641 43 1 0 -1.568514 11.481840 0.371005 44 1 0 -0.941642 11.084337 4.839501 45 1 0 -0.251105 10.109696 6.148900 46 1 0 -0.485574 6.498861 3.638248 47 1 0 -2.260910 6.517492 3.635823 48 1 0 -1.365819 7.427477 2.407922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916597 0.000000 3 F 8.710066 5.418596 0.000000 4 O 4.634303 4.241120 4.792660 0.000000 5 N 5.441503 3.878639 5.595271 2.844497 0.000000 6 N 5.931751 5.179133 6.184637 3.081327 1.348549 7 N 7.626882 5.318723 5.639088 4.496328 2.190275 8 N 2.553697 5.260953 7.401645 2.757203 4.375476 9 N 9.342769 12.683330 13.135225 9.003734 10.161998 10 C 7.212067 5.837228 6.159321 4.060724 2.081057 11 C 6.590514 4.011683 5.246961 3.809316 1.344501 12 C 4.083894 3.009921 5.825513 2.419678 1.444857 13 C 4.031212 2.882028 4.878888 1.402590 2.495052 14 C 2.845524 3.002830 5.874926 2.437469 3.842909 15 C 3.712546 3.806124 5.594986 2.957446 5.049805 16 C 1.734592 4.225106 7.157484 2.930352 4.262578 17 C 1.713029 6.334053 9.519527 4.972827 5.919989 18 C 2.540625 6.346883 8.769924 4.068076 5.337962 19 C 8.183117 11.567534 12.236241 7.969787 9.163203 20 C 3.979654 7.629973 9.466838 4.744394 6.048691 21 C 4.695209 8.721991 10.824403 6.068571 7.047170 22 C 6.069209 9.946438 11.619627 6.954550 7.955779 23 C 6.759191 10.210619 11.198247 6.756733 7.996766 24 C 6.292587 9.301298 9.892487 5.598801 7.132433 25 C 4.977813 7.982392 8.955988 4.460847 6.109341 26 C 5.260943 2.372442 3.624015 2.357488 3.010144 27 C 6.418412 3.621645 2.346607 2.648171 3.654678 28 C 7.588210 4.075509 1.343088 4.033246 4.670619 29 C 7.835506 3.614969 2.350925 4.945901 5.142828 30 C 6.922655 2.342237 3.607737 4.796067 4.704437 31 C 5.602342 1.352646 4.066184 3.684650 3.674665 32 H 7.999576 6.912339 6.800750 4.784155 3.123166 33 H 6.771529 3.403967 5.058992 4.300395 2.134888 34 H 4.096395 4.775264 5.736834 0.977345 3.241027 35 H 2.843640 2.286193 6.225282 3.355329 4.111040 36 H 2.447689 7.244716 10.599359 6.036572 6.843709 37 H 4.419062 8.734757 11.356394 6.572818 7.302082 38 H 6.765844 10.809720 12.669205 7.976846 8.806864 39 H 7.118188 9.739844 9.729034 5.785651 7.456820 40 H 4.922029 7.361018 7.944513 3.609878 5.607588 41 H 6.555248 4.510749 2.588713 2.249471 3.771663 42 H 8.869203 4.502709 2.595631 5.990264 6.111780 43 H 7.364431 2.554682 4.507690 5.765478 5.434402 44 H 4.146576 2.310727 6.150211 3.359381 2.072097 45 H 3.494396 3.840673 6.765618 2.719065 2.043569 46 H 4.204355 4.648687 5.471315 2.622578 5.177063 47 H 3.462180 4.386394 6.569948 3.940150 5.954601 48 H 4.608863 3.467874 4.877597 3.358343 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442890 6.431322 0.000000 9 N 9.176968 11.266791 7.627291 0.000000 10 C 1.320828 1.357194 5.736809 9.953876 0.000000 11 C 2.201425 1.321532 5.663413 11.336408 2.085638 12 C 2.431784 3.599852 3.369545 10.035350 3.470243 13 C 3.293503 4.409261 2.965304 10.001556 4.286434 14 C 4.606505 5.891242 2.475555 10.044202 5.724078 15 C 5.734166 6.925581 3.169133 10.357294 6.776943 16 C 4.711402 6.427233 1.304397 8.888104 5.982480 17 C 6.029913 8.036480 2.305430 7.756005 7.345659 18 C 5.242481 7.366270 1.377543 6.858405 6.548467 19 C 8.244465 10.391847 6.482175 1.162487 9.106215 20 C 5.631038 7.867944 2.461142 5.389727 6.855049 21 C 6.548267 8.799756 3.730688 4.829853 7.728826 22 C 7.271389 9.522146 4.875021 3.508347 8.344809 23 C 7.191088 9.402594 5.085690 2.591201 8.171551 24 C 6.364153 8.534055 4.248325 3.508869 7.346164 25 C 5.531548 7.727930 2.867759 4.830974 6.646757 26 C 4.017550 4.363367 4.421440 11.335010 4.647084 27 C 4.389657 4.473329 5.177430 11.500563 4.769571 28 C 5.473563 5.047016 6.526685 12.813687 5.614659 29 C 6.165243 5.500872 7.201884 13.904814 6.287102 30 C 5.906955 5.407466 6.683474 13.777985 6.194144 31 C 4.901889 4.858127 5.358667 12.559367 5.423544 32 H 2.100222 2.150303 6.357774 9.659420 1.081906 33 H 3.230202 2.148954 6.155952 12.279596 3.145742 34 H 3.254512 5.039140 1.905311 8.155650 4.395754 35 H 5.082984 6.123223 3.320565 10.940957 6.138244 36 H 6.899889 8.926141 3.349440 7.712868 8.199924 37 H 6.920490 9.125597 4.072027 5.633698 8.125326 38 H 8.104749 10.336313 5.833599 3.491000 9.146924 39 H 6.620347 8.677987 4.888212 3.492308 7.481844 40 H 5.116030 7.206873 2.520824 5.645304 6.207878 41 H 4.181364 4.545572 4.920044 10.691873 4.576063 42 H 7.112465 6.226169 8.275213 14.906224 7.111651 43 H 6.703868 6.076750 7.445128 14.691533 6.962896 44 H 3.259710 3.955392 4.079929 10.964993 4.116297 45 H 2.521048 4.186135 2.760491 9.208789 3.749577 46 H 5.635028 6.959970 2.985494 9.629231 6.663200 47 H 6.634275 7.914948 3.468624 10.540134 7.738842 48 H 6.076765 6.932288 4.175757 11.318390 6.976617 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380067 1.552338 0.000000 14 C 4.787470 2.541599 1.563881 0.000000 15 C 5.883344 3.914302 2.559923 1.532918 0.000000 16 C 5.445279 2.965564 2.518981 1.503247 2.479216 17 C 7.207019 4.782682 4.811562 3.912246 4.669247 18 C 6.669695 4.379734 4.263789 3.667442 4.342920 19 C 10.375072 8.959014 8.918546 8.913518 9.256425 20 C 7.386593 5.359559 5.275881 4.929712 5.473904 21 C 8.379735 6.405335 6.522706 6.142176 6.763162 22 C 9.259292 7.483788 7.588273 7.339734 7.878724 23 C 9.257288 7.670901 7.619829 7.537240 7.927620 24 C 8.368526 6.824757 6.587707 6.593362 6.867891 25 C 7.390839 5.626494 5.332577 5.231811 5.558156 26 C 3.299847 2.514513 1.523586 2.534755 2.994818 27 C 3.724562 3.582689 2.532715 3.619722 3.661290 28 C 4.385776 4.722855 3.806966 4.766734 4.653835 29 C 4.687433 5.082011 4.350900 5.121835 5.092997 30 C 4.351263 4.392920 3.848365 4.420314 4.634087 31 C 3.660242 3.108411 2.562013 3.123696 3.613550 32 H 3.130640 4.457051 5.211504 6.628398 7.627682 33 H 1.081162 2.855833 3.585868 4.860545 5.904549 34 H 4.398181 2.662018 1.921868 2.469772 3.061715 35 H 4.898871 2.735721 2.167480 1.093485 2.153864 36 H 8.125466 5.740496 5.870845 4.948535 5.668848 37 H 8.625373 6.561809 6.816727 6.309097 7.040290 38 H 10.098900 8.346771 8.551112 8.270983 8.856988 39 H 8.615790 7.279955 6.927923 7.069107 7.210605 40 H 6.837884 5.136491 4.613986 4.607241 4.787252 41 H 4.019455 3.824101 2.724671 3.859932 3.813253 42 H 5.519605 6.130018 5.434766 6.172653 6.057070 43 H 4.996342 5.073721 4.697679 5.095524 5.347248 44 H 2.718731 1.091196 2.188470 2.809997 4.220991 45 H 3.299555 1.091388 2.176343 2.732622 4.175845 46 H 6.069178 4.220269 2.783100 2.168432 1.092506 47 H 6.834502 4.706990 3.511145 2.170116 1.092910 48 H 5.863059 4.236843 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695923 0.000000 20 C 3.594644 2.534327 1.468768 4.227241 0.000000 21 C 4.719444 3.025703 2.501347 3.715870 1.402410 22 C 5.975343 4.403147 3.772229 2.451083 2.423367 23 C 6.322708 5.203252 4.267216 1.428715 2.798527 24 C 5.541160 4.942215 3.762450 2.451143 2.423824 25 C 4.158090 3.762402 2.485259 3.716555 1.401822 26 C 3.860721 6.240602 5.749113 10.280741 6.755624 27 C 4.868213 7.229869 6.544556 10.511703 7.359633 28 C 6.122552 8.522671 7.897233 11.845928 8.739210 29 C 6.573673 8.983929 8.545517 12.897397 9.538583 30 C 5.869203 8.214722 7.958899 12.719312 9.088070 31 C 4.527933 6.853051 6.606897 11.479759 7.760380 32 H 6.768709 7.947574 7.061838 8.905599 7.158349 33 H 5.721193 7.616130 7.214111 11.288169 8.079309 34 H 2.422901 4.170341 3.155134 7.093131 3.768219 35 H 2.118887 4.261907 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215254 6.603772 2.939270 37 H 4.825917 2.737541 2.728298 4.581525 2.162658 38 H 6.862915 5.066092 4.646227 2.674004 3.406726 39 H 6.183363 5.881617 4.632053 2.674491 3.407309 40 H 3.779870 4.033602 2.685883 4.591030 2.151809 41 H 4.884955 7.125618 6.264540 9.746006 6.892772 42 H 7.638022 10.050821 9.622081 13.914806 10.608963 43 H 6.515101 8.776841 8.662126 13.614711 9.866075 44 H 3.376570 5.132997 5.001280 9.872367 6.121686 45 H 2.554307 3.921041 3.532116 8.118770 4.475657 46 H 2.763849 4.791636 4.182425 8.565458 5.078066 47 H 2.689322 4.480389 4.393038 9.430279 5.579061 48 H 3.434345 5.703690 5.399192 10.233740 6.521345 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402046 0.000000 24 C 2.789601 2.427540 1.401040 0.000000 25 C 2.414965 2.789258 2.410054 1.385612 0.000000 26 C 8.029830 9.069978 9.021705 7.912371 6.702410 27 C 8.693017 9.599555 9.351460 8.128511 7.044674 28 C 10.075775 10.982447 10.709935 9.465147 8.405919 29 C 10.838885 11.845207 11.698925 10.508782 9.368201 30 C 10.322991 11.429346 11.445988 10.350515 9.120807 31 C 8.969668 10.099942 10.178106 9.135069 7.873481 32 H 7.941587 8.390475 8.112838 7.341167 6.832705 33 H 9.098796 10.063490 10.119947 9.215152 8.157270 34 H 5.100688 5.995078 5.839871 4.722017 3.527788 35 H 6.800795 8.069973 8.397398 7.540829 6.166310 36 H 2.928287 4.248914 5.272152 5.287098 4.290820 37 H 1.085021 2.132640 3.388492 3.874404 3.403331 38 H 2.146658 1.084617 2.158979 3.409909 3.873848 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142582 1.084234 41 H 8.243775 9.035658 8.656318 7.381300 6.398792 42 H 11.916166 12.911433 12.736227 11.525502 10.406926 43 H 11.054655 12.213212 12.312801 11.263169 10.000820 44 H 7.088475 8.245570 8.554953 7.776893 6.541054 45 H 5.419262 6.517907 6.812212 6.091283 4.901705 46 H 6.433154 7.420166 7.299479 6.144440 4.914584 47 H 6.774094 7.930474 8.086524 7.124189 5.812718 48 H 7.825951 8.928225 8.927632 7.816049 6.534581 26 27 28 29 30 26 C 0.000000 27 C 1.395117 0.000000 28 C 2.408657 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390786 0.000000 31 C 1.396023 2.380244 2.723132 2.395690 1.385005 32 H 5.616403 5.599602 6.416983 7.179981 7.193832 33 H 3.148730 3.672873 4.081482 4.071356 3.593905 34 H 3.193309 3.609425 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294801 8.306128 9.593836 10.024555 9.210669 37 H 8.335346 9.139781 10.509587 11.159090 10.518738 38 H 10.049390 10.624541 12.009649 12.843037 12.381068 39 H 8.133819 8.164839 9.447057 10.583145 10.566949 40 H 5.881190 6.106834 7.445604 8.456938 8.301560 41 H 2.147068 1.082845 2.147929 3.404944 3.868976 42 H 3.911375 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741849 3.991596 4.930179 4.986495 4.051491 45 H 3.459967 4.486532 5.711442 6.135411 5.431572 46 H 3.321371 3.651439 4.732415 5.437935 5.220948 47 H 4.003991 4.723037 5.635122 5.956184 5.402030 48 H 2.662835 3.187478 3.923734 4.232052 3.844457 31 32 33 34 35 31 C 0.000000 32 H 6.461376 0.000000 33 H 3.094392 4.161930 0.000000 34 H 4.431121 5.027118 4.973631 0.000000 35 H 2.829543 7.117576 4.765968 3.474297 0.000000 36 H 7.850976 8.752868 8.539034 5.212959 5.205185 37 H 9.141975 8.404750 9.278282 5.630732 6.814895 38 H 11.035591 9.150756 10.906179 7.019709 8.938895 39 H 9.429027 7.387331 9.488436 5.010050 8.078566 40 H 7.113666 6.460619 7.566616 2.739862 5.624314 41 H 3.368901 5.262035 4.237094 3.170741 4.520415 42 H 3.389606 7.959791 4.838325 6.929723 6.060563 43 H 2.135761 7.983184 4.096212 6.552580 4.572747 44 H 2.806691 5.154059 2.676409 3.641912 2.556701 45 H 4.104509 4.599349 3.786176 2.555165 3.024896 46 H 4.246024 7.406215 6.245711 2.639168 3.062188 47 H 4.424283 8.587441 6.821979 3.870534 2.512195 48 H 3.062411 7.870323 5.725523 3.736728 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305443 0.000000 38 H 4.707912 2.456628 0.000000 39 H 6.301669 4.959124 4.305557 0.000000 40 H 4.763499 4.299982 4.958066 2.472567 0.000000 41 H 8.202636 8.801395 10.082412 7.315697 5.415815 42 H 11.087558 12.242216 13.914570 11.558337 9.475500 43 H 9.723628 11.167220 13.133712 11.531811 9.223295 44 H 6.023640 7.103511 9.054881 8.290304 6.096574 45 H 4.826163 5.525912 7.338575 6.660632 4.587251 46 H 5.803043 6.868192 8.444837 6.372261 4.036923 47 H 5.371100 6.958231 8.858625 7.544168 5.157676 48 H 6.700428 8.105702 9.917322 8.081519 5.697102 41 42 43 44 45 41 H 0.000000 42 H 4.290386 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477848 5.986485 4.529728 0.000000 45 H 4.562569 7.194422 6.082961 1.772368 0.000000 46 H 3.490516 6.393077 6.056213 4.762100 4.404144 47 H 4.891498 6.870123 5.981906 4.903609 4.822738 48 H 3.550662 5.128927 4.541803 4.411931 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303223 0.0724275 0.0656479 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09214 -24.81210 -24.80016 -19.22892 -14.49550 Alpha occ. eigenvalues -- -14.42655 -14.42638 -14.41015 -14.39577 -10.33293 Alpha occ. eigenvalues -- -10.32865 -10.32541 -10.32508 -10.30276 -10.29592 Alpha occ. eigenvalues -- -10.29096 -10.29033 -10.28659 -10.28480 -10.28211 Alpha occ. eigenvalues -- -10.27813 -10.27143 -10.27042 -10.26862 -10.26820 Alpha occ. eigenvalues -- -10.26136 -10.25987 -10.25883 -10.25770 -10.25455 Alpha occ. eigenvalues -- -10.23257 -8.06072 -5.99769 -5.99401 -5.99142 Alpha occ. eigenvalues -- -1.26859 -1.25986 -1.11836 -1.07076 -1.01870 Alpha occ. eigenvalues -- -0.94407 -0.93767 -0.91054 -0.90792 -0.87475 Alpha occ. eigenvalues -- -0.85555 -0.84359 -0.82887 -0.80453 -0.79418 Alpha occ. eigenvalues -- -0.78322 -0.76711 -0.75834 -0.69876 -0.68577 Alpha occ. eigenvalues -- -0.66921 -0.65577 -0.65105 -0.64927 -0.62803 Alpha occ. eigenvalues -- -0.61637 -0.61394 -0.58445 -0.58189 -0.56481 Alpha occ. eigenvalues -- -0.55838 -0.55569 -0.54275 -0.53546 -0.52008 Alpha occ. eigenvalues -- -0.50876 -0.49977 -0.49751 -0.48979 -0.48385 Alpha occ. eigenvalues -- -0.48006 -0.47735 -0.46594 -0.46142 -0.45915 Alpha occ. eigenvalues -- -0.45318 -0.45065 -0.44823 -0.44155 -0.44055 Alpha occ. eigenvalues -- -0.43267 -0.42470 -0.42143 -0.41515 -0.39995 Alpha occ. eigenvalues -- -0.39981 -0.39447 -0.39419 -0.38567 -0.38208 Alpha occ. eigenvalues -- -0.37766 -0.37348 -0.36988 -0.36133 -0.35624 Alpha occ. eigenvalues -- -0.35169 -0.34832 -0.31795 -0.31571 -0.30460 Alpha occ. eigenvalues -- -0.30235 -0.30040 -0.29668 -0.28651 -0.27973 Alpha occ. eigenvalues -- -0.27316 -0.25603 -0.24606 Alpha virt. eigenvalues -- -0.06540 -0.03358 -0.02023 -0.01481 0.00058 Alpha virt. eigenvalues -- 0.01189 0.01578 0.03426 0.03491 0.05748 Alpha virt. eigenvalues -- 0.08483 0.09210 0.10476 0.10690 0.11122 Alpha virt. eigenvalues -- 0.12349 0.13097 0.13794 0.13921 0.14698 Alpha virt. eigenvalues -- 0.15567 0.15602 0.16124 0.16410 0.17365 Alpha virt. eigenvalues -- 0.17498 0.17774 0.18210 0.18539 0.18685 Alpha virt. eigenvalues -- 0.19027 0.19947 0.20275 0.20930 0.21756 Alpha virt. eigenvalues -- 0.22766 0.23342 0.23758 0.24265 0.25152 Alpha virt. eigenvalues -- 0.25561 0.26435 0.26933 0.27537 0.28465 Alpha virt. eigenvalues -- 0.29071 0.30339 0.30755 0.31361 0.32180 Alpha virt. eigenvalues -- 0.33150 0.33599 0.34450 0.35360 0.36971 Alpha virt. eigenvalues -- 0.37645 0.39293 0.39792 0.40470 0.41034 Alpha virt. eigenvalues -- 0.43910 0.44063 0.45389 0.47233 0.48416 Alpha virt. eigenvalues -- 0.49379 0.49998 0.50759 0.51315 0.51976 Alpha virt. eigenvalues -- 0.52393 0.53492 0.53814 0.53921 0.54593 Alpha virt. eigenvalues -- 0.54685 0.55601 0.55797 0.56456 0.56930 Alpha virt. eigenvalues -- 0.57325 0.57892 0.58226 0.58829 0.59250 Alpha virt. eigenvalues -- 0.59350 0.59561 0.59938 0.60478 0.60553 Alpha virt. eigenvalues -- 0.60811 0.61610 0.61801 0.62604 0.63102 Alpha virt. eigenvalues -- 0.64213 0.64418 0.65688 0.66115 0.66294 Alpha virt. eigenvalues -- 0.66535 0.67020 0.67550 0.68431 0.69377 Alpha virt. eigenvalues -- 0.70705 0.71001 0.71527 0.72347 0.73223 Alpha virt. eigenvalues -- 0.73402 0.74547 0.74962 0.75909 0.77303 Alpha virt. eigenvalues -- 0.77635 0.78352 0.78923 0.79272 0.79514 Alpha virt. eigenvalues -- 0.80162 0.80407 0.80548 0.81166 0.82160 Alpha virt. eigenvalues -- 0.82707 0.82983 0.83199 0.83640 0.84710 Alpha virt. eigenvalues -- 0.84860 0.85015 0.85862 0.86344 0.87060 Alpha virt. eigenvalues -- 0.87558 0.87812 0.88425 0.89000 0.89295 Alpha virt. eigenvalues -- 0.89930 0.90118 0.90955 0.91456 0.92500 Alpha virt. eigenvalues -- 0.93272 0.93449 0.94504 0.95184 0.95358 Alpha virt. eigenvalues -- 0.96326 0.97195 0.97391 0.98735 0.99486 Alpha virt. eigenvalues -- 1.01148 1.01480 1.02616 1.02916 1.03149 Alpha virt. eigenvalues -- 1.04181 1.05766 1.07593 1.09993 1.11095 Alpha virt. eigenvalues -- 1.11294 1.11460 1.12385 1.12817 1.13716 Alpha virt. eigenvalues -- 1.14684 1.15735 1.17440 1.17869 1.18660 Alpha virt. eigenvalues -- 1.19699 1.20752 1.21351 1.21731 1.22561 Alpha virt. eigenvalues -- 1.23436 1.24380 1.25737 1.27428 1.28103 Alpha virt. eigenvalues -- 1.29164 1.29379 1.30021 1.31385 1.31861 Alpha virt. eigenvalues -- 1.33458 1.34022 1.35341 1.35674 1.36377 Alpha virt. eigenvalues -- 1.37138 1.37476 1.37869 1.38200 1.38338 Alpha virt. eigenvalues -- 1.39048 1.39904 1.40979 1.41587 1.42660 Alpha virt. eigenvalues -- 1.43804 1.43935 1.44783 1.46206 1.47774 Alpha virt. eigenvalues -- 1.48011 1.49127 1.49894 1.50881 1.51434 Alpha virt. eigenvalues -- 1.51881 1.52453 1.52987 1.54542 1.55082 Alpha virt. eigenvalues -- 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0.000001 18 C -0.000000 -0.000012 0.000670 0.000036 -0.000030 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000031 -0.000005 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000008 0.000000 0.000000 26 C 0.005356 -0.008405 0.005560 -0.002007 0.000061 0.007817 27 C 0.000193 -0.000148 -0.000089 0.000515 0.000015 0.000094 28 C 0.002800 0.000007 0.000000 -0.000001 0.000001 -0.000091 29 C -0.027004 -0.000013 -0.000000 -0.000001 -0.000000 -0.000011 30 C 0.369083 0.000202 0.000000 0.000004 -0.000000 -0.000042 31 C -0.029951 -0.000049 0.000126 0.000058 0.000072 0.001203 32 H -0.000000 0.000005 -0.000016 -0.000000 -0.000000 -0.000000 33 H 0.000017 0.000831 -0.000096 -0.000000 0.000000 0.000000 34 H -0.000000 0.000050 0.002399 0.000133 -0.000051 -0.000036 35 H 0.000003 0.000820 0.000164 0.004764 -0.003260 -0.003371 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000066 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000061 0.000003 -0.000011 42 H -0.004814 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.507075 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.516943 -0.019751 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019751 0.511387 -0.000009 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000009 0.541872 -0.026437 -0.025058 47 H -0.000000 -0.000001 -0.000003 -0.026437 0.543178 -0.025473 48 H -0.000001 -0.000006 -0.000003 -0.025058 -0.025473 0.539641 Mulliken charges: 1 1 S 0.351967 2 F -0.299720 3 F -0.304198 4 O -0.595099 5 N -0.291064 6 N -0.290212 7 N -0.524767 8 N -0.536609 9 N -0.533113 10 C 0.181135 11 C 0.274281 12 C -0.110332 13 C 0.236102 14 C -0.178083 15 C -0.379406 16 C 0.060081 17 C -0.399643 18 C 0.270279 19 C 0.281254 20 C 0.054821 21 C -0.154844 22 C -0.115124 23 C 0.029911 24 C -0.111253 25 C -0.145006 26 C -0.051443 27 C -0.186103 28 C 0.354892 29 C -0.188406 30 C -0.184393 31 C 0.334828 32 H 0.164595 33 H 0.189345 34 H 0.355817 35 H 0.174419 36 H 0.212207 37 H 0.166175 38 H 0.178062 39 H 0.177387 40 H 0.171345 41 H 0.178100 42 H 0.174542 43 H 0.177312 44 H 0.183464 45 H 0.184456 46 H 0.154096 47 H 0.153466 48 H 0.154478 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.351967 2 F -0.299720 3 F -0.304198 4 O -0.239282 5 N -0.291064 6 N -0.290212 7 N -0.524767 8 N -0.536609 9 N -0.533113 10 C 0.345731 11 C 0.463626 12 C 0.257589 13 C 0.236102 14 C -0.003664 15 C 0.082633 16 C 0.060081 17 C -0.187436 18 C 0.270279 19 C 0.281254 20 C 0.054821 21 C 0.011331 22 C 0.062938 23 C 0.029911 24 C 0.066134 25 C 0.026339 26 C -0.051443 27 C -0.008003 28 C 0.354892 29 C -0.013864 30 C -0.007081 31 C 0.334828 Electronic spatial extent (au): = 99907.0390 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4648 Y= 0.6952 Z= -3.0222 Tot= 11.8768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.1698 YY= -193.6238 ZZ= -227.8443 XY= -94.0534 XZ= -86.7117 YZ= -6.3052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3762 YY= 12.9222 ZZ= -21.2984 XY= -94.0534 XZ= -86.7117 YZ= -6.3052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.8777 YYY= -5049.1041 ZZZ= -3824.6294 XYY= -976.4453 XXY= -1652.2818 XXZ= -1193.8090 XZZ= -961.1590 YZZ= -1525.0387 YYZ= -1192.5298 XYZ= -545.9890 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4027.0812 YYYY= -92664.7749 ZZZZ= -57690.9818 XXXY= -2142.6037 XXXZ= -2745.4986 YYYX= -11424.5546 YYYZ= -26970.6214 ZZZX= -11937.1760 ZZZY= -23456.7315 XXYY= -15877.6597 XXZZ= -10696.6895 YYZZ= -21347.2199 XXYZ= -8316.7836 YYXZ= -4866.8631 ZZXY= -5221.6612 N-N= 3.122956049360D+03 E-N=-1.044553294347D+04 KE= 1.781205369769D+03 HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Jan 7 21:26:08 2024. Job cpu time: 1 days 18 hours 14 minutes 19.8 seconds. Elapsed time: 0 days 10 hours 34 minutes 53.9 seconds. File lengths (MBytes): RWF= 393 Int= 0 D2E= 0 Chk= 29 Scr= 1